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Sample records for cdte grain-boundary properties

  1. Grain boundary structure and properties

    International Nuclear Information System (INIS)

    Balluffi, R.W.

    1979-01-01

    An attempt is made to distinguish those fundamental aspects of grain boundaries which should be relevant to the problem of the time dependent fracture of high temperature structural materials. These include the basic phenomena which are thought to be associated with cavitation and cracking at grain boundaries during service and with the more general microstructural changes which occur during both processing and service. A very brief discussion of the current state of our knowledge of these fundamentals is given. Included are the following: (1) structure of ideal perfect boundaries; (2) defect structure of grain boundaries; (3) diffusion at grain boundaries; (4) grain boundaries as sources/sinks for point defects; (5) grain boundary migration; (6) dislocation phenomena at grain boundaries; (7) atomic bonding and cohesion at grain boundaries; (8) non-equilibrium properties of grain boundaries; and (9) techniques for studying grain boundaries

  2. Electrical characterization of CdTe grain-boundary properties from as processed CdTe/CdS solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Woods, L.M.; Robinson, G.Y. [Colorado State Univ., Fort Collins, CO (United States); Levi, D.H.; Ahrenkiel, R.K. [National Renewable Energy Lab., Golden, CO (United States); Kaydanov, V. [Colorado School of Mines, Golden, CO (United States)

    1998-09-01

    An ability to liftoff or separate the thin-film polycrystalline CdTe from the CdS, without the use of chemical etches, has enabled direct electrical characterization of the as-processed CdTe near the CdTe/CdS heterointerface. The authors use this ability to understand how a back-contact, nitric-phosphoric (NP) etch affects the grain boundaries throughout the film. Quantitative determination of the grain-boundary barrier potentials and estimates of doping density near the grain perimeter are determined from theoretical fits to measurements of the current vs. temperature. Estimates of the bulk doping are determined from high-frequency resistivity measurements. The light and dark barrier potentials change after the NP etch, and the origin of this change is postulated. Also, a variable doping density within the grains of non-etched material has been determined. These results allow a semi-quantitative grain-boundary band diagram to be drawn that should aid in determining more accurate two-dimensional models for polycrystalline CdTe solar cells.

  3. Grain boundary structure and properties

    International Nuclear Information System (INIS)

    Balluffi, R.W.

    1979-05-01

    An attempt is made to distinguish those fundamental aspects of grain boundaries which should be relevant to the problem of the time dependent fracture of high temperature structural materials. These include the basic phenomena which are thought to be associated with cavitation and cracking at grain boundaries during service and with the more general microstructural changes which occur during both processing and service. A very brief discussion of the current state of knowledge of these fundamentals is given

  4. How grain boundaries affect the efficiency of poly-CdTe solar-cells: A fundamental atomic-scale study of grain boundary dislocation cores using CdTe bi-crystal thin films.

    Energy Technology Data Exchange (ETDEWEB)

    Klie, Robert [Univ. of Illinois, Chicago, IL (United States)

    2016-10-25

    It is now widely accepted that grain boundaries in poly-crystalline CdTe thin film devices have a detrimental effect on the minority carrier lifetimes, the open circuit voltage and therefore the overall solar-cell performance. The goal of this project was to develop a fundamental understanding of the role of grain boundaries in CdTe on the carrier life-time, open-circuit voltage, Voc, and the diffusion of impurities. To achieve this goal, i) CdTe bi-crystals were fabricated with various misorientation angels, ii) the atomic- and electronic structures of the grain boundaries were characterized using scanning transmission electron microscopy (STEM), and iii) first-principles density functional theory modeling was performed on the structures determined by STEM to predict the grain boundary potential. The transport properties and minority carrier lifetimes of the bi-crystal grain boundaries were measured using a variety of approaches, including TRPL, and provided feedback to the characterization and modeling effort about the effectiveness of the proposed models.

  5. Transport properties of olivine grain boundaries from electrical conductivity experiments

    Science.gov (United States)

    Pommier, Anne; Kohlstedt, David L.; Hansen, Lars N.; Mackwell, Stephen; Tasaka, Miki; Heidelbach, Florian; Leinenweber, Kurt

    2018-05-01

    Grain boundary processes contribute significantly to electronic and ionic transports in materials within Earth's interior. We report a novel experimental study of grain boundary conductivity in highly strained olivine aggregates that demonstrates the importance of misorientation angle between adjacent grains on aggregate transport properties. We performed electrical conductivity measurements of melt-free polycrystalline olivine (Fo90) samples that had been previously deformed at 1200 °C and 0.3 GPa to shear strains up to γ = 7.3. The electrical conductivity and anisotropy were measured at 2.8 GPa over the temperature range 700-1400 °C. We observed that (1) the electrical conductivity of samples with a small grain size (3-6 µm) and strong crystallographic preferred orientation produced by dynamic recrystallization during large-strain shear deformation is a factor of 10 or more larger than that measured on coarse-grained samples, (2) the sample deformed to the highest strain is the most conductive even though it does not have the smallest grain size, and (3) conductivity is up to a factor of 4 larger in the direction of shear than normal to the shear plane. Based on these results combined with electrical conductivity data for coarse-grained, polycrystalline olivine and for single crystals, we propose that the electrical conductivity of our fine-grained samples is dominated by grain boundary paths. In addition, the electrical anisotropy results from preferential alignment of higher-conductivity grain boundaries associated with the development of a strong crystallographic preferred orientation of the grains.

  6. Study of some properties of point defects in grain boundaries

    International Nuclear Information System (INIS)

    Martin, Georges

    1973-01-01

    With the aim of deducing simple informations on the grain boundary core structure, we investigated self diffusion under hydrostatic pressure, impurity diffusion (In and Au), electromigration (Sb) along certain types of grain boundaries in Ag bicrystals, and the Moessbauer effect of 57 Co located in the grain boundaries of polycrystalline Be. Our results lead to the following conclusions: the formation of a vacancy like defects is necessary to grain boundary diffusion; solute atoms may release most of their elastic energy of dissolution as they segregate at the boundary; in an electrical field, the drift of Sb ions parallel to the boundary takes place toward the anode as in the bulk. The force on the grain boundary ions is larger than in the bulk; Moessbauer spectroscopy revealed the formation of Co-rich aggregates, which may proves important in the study of early stages of grain boundary precipitation. (author) [fr

  7. Properties of grain boundaries in BCC iron and iron-based alloys

    International Nuclear Information System (INIS)

    Terentyev, D.; He, Xinfu

    2010-01-01

    The report contains a summary of work done within the collaboration established between SCK-CEN and CIEA, performed during the internship of Xinfu He (CIAE) in the period of September 2009 to June 2010. In this work, we have carried out an atomistic study addressing the properties of grain boundaries in BCC Fe and Fe-Cr alloys. Throughout this work we report on the structural and cohesive properties of grain boundaries; thermal stability; interaction of grain boundaries with He and diffusivity of He in the core of the grain boundaries; equilibrium segregation of Cr near the grain boundary zone; cleavage fracture of grain boundaries; influence of the Cr precipitates, voids and He bubbles on the structure and strength of grain boundaries.

  8. Properties of grain boundaries in BCC iron and iron-based alloys

    Energy Technology Data Exchange (ETDEWEB)

    Terentyev, D.; He, Xinfu

    2010-08-15

    The report contains a summary of work done within the collaboration established between SCK-CEN and CIEA, performed during the internship of Xinfu He (CIAE) in the period of September 2009 to June 2010. In this work, we have carried out an atomistic study addressing the properties of grain boundaries in BCC Fe and Fe-Cr alloys. Throughout this work we report on the structural and cohesive properties of grain boundaries; thermal stability; interaction of grain boundaries with He and diffusivity of He in the core of the grain boundaries; equilibrium segregation of Cr near the grain boundary zone; cleavage fracture of grain boundaries; influence of the Cr precipitates, voids and He bubbles on the structure and strength of grain boundaries.

  9. Atomic structures and electronic properties of phosphorene grain boundaries

    International Nuclear Information System (INIS)

    Guo, Yu; Zhou, Si; Bai, Yizhen; Zhao, Jijun; Zhang, Junfeng

    2016-01-01

    Grain boundary (GB) is one main type of defects in two-dimensional (2D) crystals, and has significant impact on the physical properties of 2D materials. Phosphorene, a recently synthesized 2D semiconductor, possesses a puckered honeycomb lattice and outstanding electronic properties. It is very interesting to know the possible GBs present in this novel material, and how their properties differ from those in the other 2D materials. Based on first-principles calculations, we explore the atomic structure, thermodynamic stability, and electronic properties of phosphorene GBs. A total of 19 GBs are predicted and found to be energetically stable with formation energies much lower than those in graphene. These GBs do not severely affect the electronic properties of phosphorene: the band gap of perfect phosphorene is preserved, and the electron mobilities are only moderately reduced in these defective systems. Our theoretical results provide vital guidance for experimental tailoring the electronic properties of phosphorene as well as the device applications using phosphorene materials. (paper)

  10. The atomic-scale origins of grain boundary superconducting properties

    International Nuclear Information System (INIS)

    Pennycook, S.J.; Chisholm, M.F.; Buban, J.; Browning, N.D.; Prouteau, C.; Univ. of Illinois, Chicago, IL; Nellist, P.D.

    1998-02-01

    Due to the extremely short coherence lengths of the high-T c superconductors, defects such as grain boundaries are obvious barriers to the flow of supercurrent. Within a few months of the discovery of these materials, it was shown how the critical current dropped four orders of magnitude as the grain boundary misorientation increased from zero to 45 degree. Even today, there is no quantitative understanding of this behavior. A qualitative understanding is however possible through atomic resolution Z-contrast imaging on YBa 2 Cu 3 O 7-δ and SrTiO 3 bicrystal grain boundaries, combined with bond-valence-sum analysis. The Z-contrast image of a YBa 2 Cu 3 O 7-δ low angle grain boundary shows the same kind of reconstructed dislocation cores as seen in SrTiO 3 , containing reconstructions on both the Cu and Y/Ba sublattices. An image of an asymmetric 30 degree boundary in YBa 2 Cu 3 O 7-δ shows the same units and unit sequence as expected for SrTiO 3 . YBa 2 Cu 3 O 7-δ boundaries are wavy because of their non-equilibrium growth process, and therefore mostly asymmetric in nature, although small segments have the symmetric structure. It seems reasonable to assume that boundaries of other angles will also have similar structures in these two materials

  11. Electrical properties of grain boundaries in polycrystalline materials under intrinsic or low doping

    International Nuclear Information System (INIS)

    Chowdhury, M H; Kabir, M Z

    2011-01-01

    An analytical model is developed to study the electrical properties (electric field and potential distributions, potential energy barrier height and polarization phenomenon) of polycrystalline materials at intrinsic or low doping for detector and solar cell applications by considering an arbitrary amount of grain boundary charge and a finite width of grain boundary region. The general grain boundary model is also applicable to highly doped polycrystalline materials. The electric field and potential distributions are obtained by solving Poisson's equation in both depleted grains and grain boundary regions. The electric field and potential distributions across the detector are analysed under various doping, trapping and applied biases. The electric field collapses, i.e. a nearly zero-average electric field region exists in some part of the biased detector at high trapped charge densities at the grain boundaries. The model explains the conditions of existence of a zero-average field region, i.e. the polarization mechanisms in polycrystalline materials. The potential energy barrier at the grain boundary exists if the electric field changes its sign at the opposite side of the grain boundary. The energy barrier does not exist in all grain boundaries in the low-doped polycrystalline detector and it never exists in intrinsic polycrystalline detectors under applied bias condition provided that there is no charge trapping in the grain.

  12. Improvement of creep-rupture properties by serrated grain boundaries in high-tungsten cobalt-base superalloys

    International Nuclear Information System (INIS)

    Tanaka, Manabu

    1993-01-01

    The improvement of creep-rupture properties by serrated grain boundaries was investigated using cobalt-base superalloys containing about 14 to 20 wt.% tungsten at 1089 and 1311 K. Serrated grain boundaries improved both the rupture life and the ductility, especially under lower stresses at 1089 K. The increase in rupture life was larger in the alloys containing a larger amount of W. Ductile grain boundary fracture surfaces, which involved dimple patterns and grain boundary ledges, were observed in the specimens with serrated grain boundaries whereas brittle grain boundary facets were observed in the specimens with normal straight grain boundaries ruptured at 1089 K. The strengthening by serrated grain boundaries was also effective at 1311 K, but there was little difference in rupture life between the specimens with serrated grain boundaries and those with straight grain boundaries under lower stresses, since serrated grain boundaries developed also in the specimens with straight grain boundaries according to grain boundary precipitates forming during creep at 1311 K. The increase in W content of the alloys led to the increase in rupture life of the specimens with serrated grain boundaries at 1089 and 1311 K. (orig.) [de

  13. Grain Boundary Engineering the Mechanical Properties of Allvac 718Plus(Trademark) Superalloy

    Science.gov (United States)

    Gabb, Timothy P.; Telesman, Jack; Garg, Anita; Lin, Peter; Provenzano, virgil; Heard, Robert; Miller, Herbert M.

    2010-01-01

    Grain Boundary Engineering can enhance the population of structurally-ordered "low S" Coincidence Site Lattice (CSL) grain boundaries in the microstructure. In some alloys, these "special" grain boundaries have been reported to improve overall resistance to corrosion, oxidation, and creep resistance. Such improvements could be quite beneficial for superalloys, especially in conditions which encourage damage and cracking at grain boundaries. Therefore, the effects of GBE processing on high-temperature mechanical properties of the cast and wrought superalloy Allvac 718Plus (Allvac ATI) were screened. Bar sections were subjected to varied GBE processing, and then consistently heat treated, machined, and tested at 650 C. Creep, tensile stress relaxation, and dwell fatigue crack growth tests were performed. The influences of GBE processing on microstructure, mechanical properties, and associated failure modes are discussed.

  14. Grain boundaries and mechanical properties of nanocrystalline diamond films.

    Energy Technology Data Exchange (ETDEWEB)

    Busmann, H.-G.; Pageler, A.; Gruen, D. M.

    1999-08-06

    Phase-pure nanocrystalline diamond thin films grown from plasmas of a hydrogen-poor carbon argon gas mixture have been analyzed regarding their hardness and elastic moduli by means of a microindentor and a scanning acoustic microscope.The films are superhard and the moduli rival single crystal diamond. In addition, Raman spectroscopy with an excitation wavelength of 1064 nm shows a peak at 1438 l/cm and no peak above 1500 l/cm, and X-ray photoelectron spectroscopy a shake-up loss at 4.2 eV. This gives strong evidence for the existence of solitary double bonds in the films. The hardness and elasticity of the films then are explained by the assumption, that the solitary double bonds interconnect the nanocrystals in the films, leading to an intergrain boundary adhesion of similar strength as the intragrain diamond cohesion. The results are in good agreement with recent simulations of high-energy grain boundaries.

  15. Grain Boundary Segregation in Metals

    CERN Document Server

    Lejcek, Pavel

    2010-01-01

    Grain boundaries are important structural components of polycrystalline materials used in the vast majority of technical applications. Because grain boundaries form a continuous network throughout such materials, their properties may limit their practical use. One of the serious phenomena which evoke these limitations is the grain boundary segregation of impurities. It results in the loss of grain boundary cohesion and consequently, in brittle fracture of the materials. The current book deals with fundamentals of grain boundary segregation in metallic materials and its relationship to the grain boundary structure, classification and other materials properties.

  16. Structure and properties of fluid-filled grain boundaries under stress in geological materials. Geologica Ultraiectina (290)

    NARCIS (Netherlands)

    van Noort, R.

    2008-01-01

    Two of the three processes making up the deformation mechanism of intergranular pressure solution, being dissolution and diffusion, take place in the grain boundary fluid phase. Hence, the structure and physical properties of wet grain boundaries under stress can be expected to influence the

  17. Grain-boundary effects on the magnetoresistance properties of perovskite manganite films

    International Nuclear Information System (INIS)

    Gupta, A.; Gong, G.Q.; Xiao, G.; Duncombe, P.R.; Lecoeur, P.; Trouilloud, P.; Wang, Y.Y.; Dravid, V.P.; Sun, J.Z.

    1996-01-01

    The role of grain boundaries in the magnetoresistance (MR) properties of the manganites has been investigated by comparing the properties of epitaxial and polycrystalline films of La 0.67 D 0.33 MnO 3-δ (D=Ca,Sr, or vacancies). While the MR in the epitaxial films is strongly peaked near the ferromagnetic transition temperature and is very small at low temperatures, the polycrystalline films show large MR over a wide temperature range down to 5 K. The results are explained in terms of switching of magnetic domains in the grains and disorder-induced canting of Mn spins in the grain-boundary region. copyright 1996 The American Physical Society

  18. Subgroup report on grain boundary and interphase boundary structure and properties

    International Nuclear Information System (INIS)

    Balluffi, R.W.; Cannon, R.M.; Clarke, D.R.; Heuer, A.H.; Ho, P.S.; Kear, B.H.; Vitek, V.; Weertman, J.R.; White, C.L.

    1979-01-01

    In many high temperature structural applications, the performance characteristics of a materials system are largely controlled by the properties of its grain and interphase boundaries. Failure in creep and fatigue frequently occurs by cavitation, or cracking along grain boundaries. In a few special cases, this failure problem has been overcome by directional alignment of grain and interphase boundaries by various types of metallurgical processing such as directional solidification and directional recrystallization. A good example is to be found in the application of directionally aligned structures in high performance gas-turbine airfoils. However, where fine, equiaxed grain structures are desirable, other methods of controlling grain boundary properties have been developed. Important among these has been the introduction of improvements in primary melting practices, designed to control important impurities. This is of decisive importance because even traces of certain impurity elements present in grain boundaries in high temperature materials can seriously affect properties. Impurities are deleterious and need to be removed. However, in certain cases, (e.g., creep fracture) controlled impurity additions can be beneficial and result in improved properties

  19. Structure and electronic properties of boron nitride sheet with grain boundaries

    International Nuclear Information System (INIS)

    Wang Zhiguo

    2012-01-01

    Using first-principles calculations, the structure, stability, and electronic properties of BN sheets with grain boundaries (GBs) are investigated. Two types of GBs, i.e., zigzag- and armchair-oriented GBs, are considered. Simulation results reveal that the zigzag-oriented GBs are more stable than the armchair-oriented ones. The GBs induce defect levels located within the band gap, which must be taken into account when building nanoelectronic devices.

  20. Transport properties through graphene grain boundaries: strain effects versus lattice symmetry

    Science.gov (United States)

    Hung Nguyen, V.; Hoang, Trinh X.; Dollfus, P.; Charlier, J.-C.

    2016-06-01

    As most materials available at the macroscopic scale, graphene samples usually appear in a polycrystalline form and thus contain grain boundaries. In the present work, the effect of uniaxial strain on the electronic transport properties through graphene grain boundaries is investigated using atomistic simulations. A systematic picture of transport properties with respect to the strain and lattice symmetry of graphene domains on both sides of the boundary is provided. In particular, it is shown that strain engineering can be used to open a finite transport gap in all graphene systems where the two domains are arranged in different orientations. This gap value is found to depend on the strain magnitude, on the strain direction and on the lattice symmetry of graphene domains. By choosing appropriately the strain direction, a large transport gap of a few hundred meV can be achieved when applying a small strain of only a few percents. For a specific class of graphene grain boundary systems, strain engineering can also be used to reduce the scattering on defects and thus to significantly enhance the conductance. With a large strain-induced gap, these graphene heterostructures are proposed to be promising candidates for highly sensitive strain sensors, flexible electronic devices and p-n junctions with non-linear I-V characteristics.

  1. Analysis on the energetics, magnetism and electronic properties in a 45° ZnO grain boundary doped with Gd

    KAUST Repository

    Devi, Assa Aravindh Sasikala; Roqan, Iman S.

    2018-01-01

    The structural stability and magnetic properties of a grain boundary (GB) formed by aligning two ZnO single crystals oriented at an angle of 45° is investigated by density functional theory, using generalized gradient approximation (GGA) and taking

  2. Chirality and grain boundary effects on indentation mechanical properties of graphene coated on nickel foil

    Science.gov (United States)

    Yan, Yuping; Lv, Jiajiang; Liu, Sheng

    2018-04-01

    We investigate chirality and grain boundary (GB) effects on indentation mechanical properties of graphene coated on nickel foil using molecular dynamics simulations. The models of graphene with different chirality angles, different numbers of layers and tilt GBs were established. It was found that the chirality angle of few-layer graphene had a significant effect on the load bearing capacity of graphene/nickel systems, and this turns out to be more significant when the number of layers is greater than one. The enhancement to the contact stiffness, elastic capacity and the load bearing capacity of graphene with tilt GBs was lower than that of pristine graphene.

  3. Micromagnetic simulation of the orientation dependence of grain boundary properties on the coercivity of Nd-Fe-B sintered magnets

    Directory of Open Access Journals (Sweden)

    Jun Fujisaki

    2016-05-01

    Full Text Available This paper is focused on the micromagnetic simulation study about the orientation dependence of grain boundary properties on the coercivity of polycrystalline Nd-Fe-B sintered magnets. A multigrain object with a large number of meshes is introduced to analyze such anisotropic grain boundaries and the simulation is performed by combining the finite element method and the parallel computing. When the grain boundary phase parallel to the c-plane is less ferromagnetic the process of the magnetization reversal changes and the coercivity of the multigrain object increases. The simulations with various magnetic properties of the grain boundary phases are executed to search for the way to enhance the coercivity of polycrystalline Nd-Fe-B sintered magnets.

  4. The influence of the grain boundary strength on the macroscopic properties of a polycrystalline aggregate

    International Nuclear Information System (INIS)

    Simonovski, Igor; Cizelj, Leon; Garrido, Oriol Costa

    2013-01-01

    Highlights: ► Grain boundary stiffness should be at least 1.5× higher that the stiffness of bulk grains. ► The ratio δ n pl /δ n el should be at least 400. ► Simultaneous increase of δ n el and δ n pl at constant grain boundary strength increases numerical stability but results in high percentage of damage grain boundary area. ► Shear contributes significantly to damage initialization. -- Abstract: In this work a model, based on a X-ray diffraction contrast tomography data of a stainless steel wire with a diameter of 0.4 mm is presented. As measured 3D grain geometry and crystallographic orientation of individual grains are directly transferred into a finite element model. Anisotropic elasticity and crystal plasticity constitutive laws are used for the bulk grain material while the grain boundaries are explicitly modeled using the cohesive zone approach. A parametric study on the effects of the grain boundary strength and other cohesive zone parameters on the macroscopic response and damaged grain boundary area of a polycrystalline aggregate is presented. Recommendations for the cohesive zone parameters values aimed at achieving low damaged grain boundary area during numerical tensile tests are given while at the same time taking into account the numerical stability of the simulations

  5. The influence of the grain boundary strength on the macroscopic properties of a polycrystalline aggregate

    Energy Technology Data Exchange (ETDEWEB)

    Simonovski, Igor, E-mail: Igor.Simonovski@ec.europa.eu [European Commission, DG-JRC, Institute for Energy and Transport, P.O. Box 2, NL-1755 ZG Petten (Netherlands); Cizelj, Leon, E-mail: Leon.Cizelj@ijs.si [Jožef Stefan Institute, Reactor Engineering Division, Jamova Cesta 39, SI-1000 Ljubljana (Slovenia); Garrido, Oriol Costa, E-mail: Oriol.Costa@ijs.si [Jožef Stefan Institute, Reactor Engineering Division, Jamova Cesta 39, SI-1000 Ljubljana (Slovenia)

    2013-08-15

    Highlights: ► Grain boundary stiffness should be at least 1.5× higher that the stiffness of bulk grains. ► The ratio δ{sub n}{sup pl}/δ{sub n}{sup el} should be at least 400. ► Simultaneous increase of δ{sub n}{sup el} and δ{sub n}{sup pl} at constant grain boundary strength increases numerical stability but results in high percentage of damage grain boundary area. ► Shear contributes significantly to damage initialization. -- Abstract: In this work a model, based on a X-ray diffraction contrast tomography data of a stainless steel wire with a diameter of 0.4 mm is presented. As measured 3D grain geometry and crystallographic orientation of individual grains are directly transferred into a finite element model. Anisotropic elasticity and crystal plasticity constitutive laws are used for the bulk grain material while the grain boundaries are explicitly modeled using the cohesive zone approach. A parametric study on the effects of the grain boundary strength and other cohesive zone parameters on the macroscopic response and damaged grain boundary area of a polycrystalline aggregate is presented. Recommendations for the cohesive zone parameters values aimed at achieving low damaged grain boundary area during numerical tensile tests are given while at the same time taking into account the numerical stability of the simulations.

  6. Physics of grain boundaries in polycrystalline photovoltaic semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Yanfa, E-mail: yanfa.yan@utoledo.edu; Yin, Wan-Jian; Wu, Yelong; Shi, Tingting; Paudel, Naba R. [Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Ohio 43606 (United States); Li, Chen [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Poplawsky, Jonathan [The Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Wang, Zhiwei [Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Ohio 43606 (United States); National Renewable Energy Laboratory, Golden, Colorado 80401 (United States); Moseley, John; Guthrey, Harvey; Moutinho, Helio; Al-Jassim, Mowafak M. [National Renewable Energy Laboratory, Golden, Colorado 80401 (United States); Pennycook, Stephen J. [Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States)

    2015-03-21

    Thin-film solar cells based on polycrystalline Cu(In,Ga)Se{sub 2} (CIGS) and CdTe photovoltaic semiconductors have reached remarkable laboratory efficiencies. It is surprising that these thin-film polycrystalline solar cells can reach such high efficiencies despite containing a high density of grain boundaries (GBs), which would seem likely to be nonradiative recombination centers for photo-generated carriers. In this paper, we review our atomistic theoretical understanding of the physics of grain boundaries in CIGS and CdTe absorbers. We show that intrinsic GBs with dislocation cores exhibit deep gap states in both CIGS and CdTe. However, in each solar cell device, the GBs can be chemically modified to improve their photovoltaic properties. In CIGS cells, GBs are found to be Cu-rich and contain O impurities. Density-functional theory calculations reveal that such chemical changes within GBs can remove most of the unwanted gap states. In CdTe cells, GBs are found to contain a high concentration of Cl atoms. Cl atoms donate electrons, creating n-type GBs between p-type CdTe grains, forming local p-n-p junctions along GBs. This leads to enhanced current collections. Therefore, chemical modification of GBs allows for high efficiency polycrystalline CIGS and CdTe thin-film solar cells.

  7. The Influence of Grain Boundaries on the Properties of Superconducting Radio Frequency Cavity Niobium

    Science.gov (United States)

    Sung, Zu Hawn

    Grain boundaries (GBs) in niobium are multiply connected defects that may be responsible for significant performance degradation in superconducting radio frequency (RF) cavities. Magneto optical (MO) studies show that early flux penetration often occurs at GBs. One possible mechanism is that a locally reduced superconducting gap (Delta) at the GB reduces the depairing current density (Jb) and thus leads to a local reduction of the critical field. Alternatively vortices may penetrate the GB preferentially because of field enhancement at a GB groove, or for other reasons. In all these cases, the effect of high RF fields is to produce additional power dissipation, which in turn produces a reduction in quality factor (Q 0) and leads to a premature quench of the cavity. To further our understanding of the superconducting properties of SRF-quality Nb, we made extensive superconducting characterizations by magneto-optical imaging, which allowed assessment of the uniformity of properties on scales down to about 5 microm and by direct transport voltage-current methods in single and bi-crystals treated by standard cavity optimization treatments of BCP (buffered chemical treatment) and EP (electropolishing). We correlated these superconducting characterizations to microstructural properties using scanning laser and scanning electron microscopy and then thinned some samples to examine them at the nanometer scale using analytical transmission electron microscopy (TEM). We also developed special metallographic sample preparation techniques that allowed us to apply these experimental approaches to very soft superconducting RF niobium in the polished conditions characteristics of a real inner cavity surface. Using MO imaging, we found that GBs can preferentially admit flux penetration when the plane of a GB is aligned parallel to the vector of the external magnetic field. In DC transport in the superconducting state, we found preferential flux flow at the GB and could detect the

  8. Effect of grain boundary segregation on mechanical properties of p-doped Fe-Si base alloys

    Czech Academy of Sciences Publication Activity Database

    Janovec, J.; Jenko, M.; Pokluda, J.; Vlach, B.; Lejček, Pavel; Svoboda, Milan; Šandera, P.

    2005-01-01

    Roč. 482, - (2005), s. 191-194 ISSN 0255-5476 R&D Projects: GA ČR(CZ) GA106/02/0253 Institutional research plan: CEZ:AV0Z1010914 Keywords : Fe-Si alloys * phosphorus grain boundary segregation * mechanical properties * Auger electron spectroscopy * transmission electron microscopy * mechanical testing Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.399, year: 2005

  9. Effect of grain boundary segragation on mechanical properties of P-doped Fe-Si base alloys

    Czech Academy of Sciences Publication Activity Database

    Janovec, J.; Jenko, M.; Pokluda, J.; Vlach, B.; Lejček, Pavel; Svoboda, Milan; Šandera, P.

    2005-01-01

    Roč. 482, - (2005), s. 191-194 ISSN 0255-5476 R&D Projects: GA ČR(CZ) GA106/02/0253 Institutional research plan: CEZ:AV0Z20410507; CEZ:AV0Z40320502; CEZ:AV0Z10100520 Keywords : Fe-Si alloys * phosphorus grain boundary segregation * mechanical properties Subject RIV: JG - Metallurgy Impact factor: 0.399, year: 2005

  10. Two-dimensional properties of n-inversion layers in InSb grain boundaries under high hydrostatic pressure

    International Nuclear Information System (INIS)

    Kraak, W.; Herrmann, R.; Nachtwei, G.

    1985-01-01

    Magnetotransport properties of n-inversion layers in grain boundaries of p-InSb bicrystals are investigated under high hydrostatic pressure up to 10 3 MPa. A rapid decrease of the carrier concentration in the inversion layer is observed when hydrostatic pressure is applied. A simple model taking into account the pressure dependence of the energy band structure of pure InSb is proposed to describe this behaviour. (author)

  11. Transitional grain boundary structures and the influence on thermal, mechanical and energy properties from molecular dynamics simulations

    International Nuclear Information System (INIS)

    Burbery, N.J.; Das, R.; Ferguson, W.G.

    2016-01-01

    The thermo-kinetic characteristics that dictate the activation of atomistic crystal defects significantly influence the mechanical properties of crystalline materials. Grain boundaries (GBs) primarily influence the plastic deformation of FCC metals through their interaction with mobile dislocation defects. The activation thresholds and atomic mechanisms that dictate the thermo-kinetic properties of grain boundaries have been difficult to study due to complex and highly variable GB structure. This paper presents a new approach for modelling GBs which is based on a systematic structural analysis of metastable and stable GBs. GB structural transformation accommodates defect interactions at the interface. The activation energy for such structural transformations was evaluated with nudged elastic band analysis of bi-crystals with several metastable 0 K grain boundary structures in pure FCC Aluminium (Al). The resultant activation energy was used to evaluate the thermal stability of the metastable grain boundary structures, with predictions of transition time based on transition state theory. The predictions are in very good agreement with the minimum time for irreversible structure transformation at 300 K obtained with molecular dynamics simulations. Analytical methods were used to evaluate the activation volume, which in turn was used to predict and explain the influence of stress and strain rate on the thermal and mechanical properties. Results of molecular dynamics simulations show that the GB structure is more closely related to the elastic strength at 0 K than the GB energy. Furthermore, the thermal instability of the GB structure directly influences the relationship between bi-crystal strength, temperature and strain rate. Hence, theoretically consistent models are established on the basis of activation criteria, and used to make predictions of temperature-dependent yield stress at a low strain rate, in agreement with experimental results.

  12. Investigation of the role of grain boundary on the mechanical properties of metals

    International Nuclear Information System (INIS)

    Kheradmand, Nousha; Barnoush, Afrooz; Vehoff, Horst

    2010-01-01

    Compression testing of micropillars was used to investigate the gain boundary effect on the strength of metals which is especially interesting in ultra fine grained and nanocrystalline metals. Single and bicrystal micropillars of different sizes and crystallographic orientations were fabricated using a focused ion beam system and the compression test was performed with a nanoindenter. A reduction of the pillar size as well as the introduction of a grain boundary results in an increase in the yield strength. The results show that the size and the orientation of different adjoining crystals in bicrystalline pillars have an obvious effect on dislocation nucleation and multiplication.

  13. Electronic and elemental properties of the Cu2ZnSn(S,Se)4 surface and grain boundaries

    International Nuclear Information System (INIS)

    Haight, Richard; Shao, Xiaoyan; Wang, Wei; Mitzi, David B.

    2014-01-01

    X-ray and femtosecond UV photoelectron spectroscopy, secondary ion mass spectrometry and photoluminescence imaging were used to investigate the electronic and elemental properties of the CZTS,Se surface and its oxides. Oxide removal reveals a very Cu poor and Zn rich surface relative to bulk composition. O and Na are observed at the surface and throughout the bulk. Upward bending of the valence bands indicates the presence of negative charge in the surface region and the Fermi level is found near the band gap center. The presence of point defects and the impact of these findings on grain boundary properties will be described

  14. Electronic and elemental properties of the Cu2ZnSn(S,Se)4 surface and grain boundaries

    Science.gov (United States)

    Haight, Richard; Shao, Xiaoyan; Wang, Wei; Mitzi, David B.

    2014-01-01

    X-ray and femtosecond UV photoelectron spectroscopy, secondary ion mass spectrometry and photoluminescence imaging were used to investigate the electronic and elemental properties of the CZTS,Se surface and its oxides. Oxide removal reveals a very Cu poor and Zn rich surface relative to bulk composition. O and Na are observed at the surface and throughout the bulk. Upward bending of the valence bands indicates the presence of negative charge in the surface region and the Fermi level is found near the band gap center. The presence of point defects and the impact of these findings on grain boundary properties will be described.

  15. Grain boundary migration

    International Nuclear Information System (INIS)

    Dimitrov, O.

    1975-01-01

    Well-established aspects of grain-boundary migration are first briefly reviewed (influences of driving force, temperature, orientation and foreign atoms). Recent developments of the experimental methods and results are then examined, by considering the various driving of resistive forces acting on grain boundaries. Finally, the evolution in the theoretical models of grain-boundary motion is described, on the one hand for ideally pure metals and, on the other hand, in the presence of solute impurity atoms [fr

  16. Ferroelectric domain continuity over grain boundaries

    DEFF Research Database (Denmark)

    Mantri, Sukriti; Oddershede, Jette; Damjanovic, Dragan

    2017-01-01

    Formation and mobility of domain walls in ferroelectric materials is responsible for many of their electrical and mechanical properties. Domain wall continuity across grain boundaries has been observed since the 1950's and is speculated to affect the grain boundary-domain interactions, thereby...... impacting macroscopic ferroelectric properties in polycrystalline systems. However detailed studies of such correlated domain structures across grain boundaries are limited. In this work, we have developed the mathematical requirements for domain wall plane matching at grain boundaries of any given...... orientation. We have also incorporated the effect of grain boundary ferroelectric polarization charge created when any two domains meet at the grain boundary plane. The probability of domain wall continuity for three specific grain misorientations is studied. Use of this knowledge to optimize processing...

  17. Grain boundary segregation and intergranular failure

    International Nuclear Information System (INIS)

    White, C.L.

    1980-01-01

    Trace elements and impurities often segregate strongly to grain boundaries in metals and alloys. Concentrations of these elements at grain boundaries are often 10 3 to 10 5 times as great as their overall concentration in the alloy. Because of such segregation, certain trace elements can exert a disproportionate influence on material properties. One frequently observed consequence of trace element segregation to grain boundaries is the occurrence of grain boundary failure and low ductility. Less well known are incidences of improved ductility and inhibition of grain boundary fracture resulting from trace element segregation to grain boundaries in certain systems. An overview of trace element segregation and intergranular failure in a variety of alloy systems as well as preliminary results from studies on Al 3% Li will be presented

  18. Grain boundaries in high temperature superconductors

    NARCIS (Netherlands)

    Hilgenkamp, Johannes W.M.; Mannhart, J.

    2002-01-01

    Since the first days of high-Tc superconductivity, the materials science and the physics of grain boundaries in superconducting compounds have developed into fascinating fields of research. Unique electronic properties, different from those of the grain boundaries in conventional metallic

  19. Effect of Low Angle Grain Boundaries on Mechanical Properties of DD5 Single Crystal Ni-base Superalloy

    Directory of Open Access Journals (Sweden)

    QIN Jianchao

    2017-06-01

    Full Text Available The effects of low angle grain boundaries on the mechanical properties of second generation single crystal superalloy DD5 were investigated and the test specimens were prepared by using seeds. The results show that at 870 ℃, the yield strength and breaking strength showed no difference when the angle is below 16.1°. The elongation is higher than 15% when the angle is below 11.4°, but the elongation decreases quickly when angle is above 11.4°. At 980 ℃/250 MPa, the rupture life is higher than 130 h when the angle is below 5.1°, and decreased slowly when the angle is above 5.1°. The rupture life still remaines 85% when the angle is 14.8°. But the rupture life decreases quickly when the angle is above 14.8°.At 1093 ℃/158 MPa, the rupture life is higher than 30 h when the angle is below 5.1°, and decreases when the angle is above 5.1°.

  20. Improvement in the properties of Ag-doped YBa2Cu3O7-x grain boundary Josephson junctions

    International Nuclear Information System (INIS)

    Bolanos, G.; Baca, E.; Osorio, J.; Prieto, P.

    2000-01-01

    Ag-doped YBa 2 Cu 3 O 7-x (YBCO) thin films using 5 to 20 wt% Ag-doped YBCO targets have been grown by a DC sputtering technique on SrTiO 3 bicrystals. Critical currents of 4 to 5 x 10 6 A/cm 2 at 77 K were measured in YBCO films doped with 5 wt% Ag which has been found to be higher than the value of 1 x 10 6 A/cm 2 measured in undoped samples. The normal resistivity decreases by a doping of 5 wt% Ag and increases for higher Ag concentrations. The critical temperature, T c , of the Ag-YBCO films remained unchanged at 92 K as in the undoped YBCO samples. An I c R n product of 170 μV at 77 K was found in grain boundary Josephson junctions (GBJJs) with 5 wt% Ag, compared with the value of 100 μV measured in undoped samples at the same temperature. Current-voltage characteristics were measured in GBJJs, showing Shapiro steps under microwave radiation and Fraunhofer patterns with an external magnetic field. The improvement in the normal and superconducting properties of Ag-doped YBCO films has been interpreted using the De Genes model to establish that YBCO containing metallic Ag addition shows a superconductor-normal metal-superconductor (S-N-S) behavior, thereby the Ag-doping enhances the weak link behavior and is, therefore, appropriate for electronic applications. (orig.)

  1. Analysis on the energetics, magnetism and electronic properties in a 45° ZnO grain boundary doped with Gd

    KAUST Repository

    Devi, Assa Aravindh Sasikala

    2018-04-13

    The structural stability and magnetic properties of a grain boundary (GB) formed by aligning two ZnO single crystals oriented at an angle of 45° is investigated by density functional theory, using generalized gradient approximation (GGA) and taking the U parameter into consideration for the 4f impurity states. We found that the GB is stable with no dangling bonds and inter-granular structures. The stability of defects such as Gd substituted to the Zn site (Gd), Zn vacancy (V) and O vacancy (V) as well as defect complexes Gd-Gd, Gd-V, and Gd-V are analyzed using formation energy calculations. It is found that Gd-Gd clusters prefers to form at the GB. The spin polarization at the Gd sites is too localized and the exchange coupling energy is insufficient to overcome the thermal fluctuations. However, we show that the presence of V increases the hybridization between p orbitals of O as well as d orbitals of Zn, which can assist in increasing the magnetic polarization of the system. This work advances the understanding of the ferromagnetism in Gd-doped ZnO, indicating that Gd clustering at the GB is not likely to contribute to the ferromagnetism.

  2. Structure and electronic properties of grain boundaries in earth-abundant photovoltaic absorber Cu2ZnSnSe4.

    Science.gov (United States)

    Li, Junwen; Mitzi, David B; Shenoy, Vivek B

    2011-11-22

    We have studied the atomic and electronic structure of Cu(2)ZnSnSe(4) and CuInSe(2) grain boundaries using first-principles calculations. We find that the constituent atoms at the grain boundary in Cu(2)ZnSnSe(4) create localized defect states that promote the recombination of photon-excited electron and hole carriers. In distinct contrast, significantly lower density of defect states is found at the grain boundaries in CuInSe(2), which is consistent with the experimental observation that CuInSe(2) solar cells exhibit high conversion efficiency without the need for deliberate passivation. Our investigations suggest that it is essential to effectively remove these defect states in order to improve the conversion efficiency of solar cells with Cu(2)ZnSnSe(4) as photovoltaic absorber materials. © 2011 American Chemical Society

  3. Carrier Transport, Recombination, and the Effects of Grain Boundaries in Polycrystalline Cadmium Telluride Thin Films for Photovoltaics

    Science.gov (United States)

    Tuteja, Mohit

    Cadmium Telluride (CdTe), a chalcogenide semiconductor, is currently used as the absorber layer in one of the highest efficiency thin film solar cell technologies. Current efficiency records are over 22%. In 2011, CdTe solar cells accounted for 8% of all solar cells installed. This is because, in part, CdTe has a low degradation rate, high optical absorption coefficient, and high tolerance to intrinsic defects. Solar cells based on polycrystalline CdTe exhibit a higher short-circuit current, fill factor, and power conversion efficiency than their single crystal counterparts. This is despite the fact that polycrystalline CdTe devices exhibit lower open-circuit voltages. This is contrary to the observation for silicon and III-V semiconductors, where material defects cause a dramatic drop in device performance. For example, grain boundaries in covalently-bonded semiconductors (a) act as carrier recombination centers, and (b) lead to localized energy states, causing carrier trapping. Despite significant research to date, the mechanism responsible for the superior current collection properties of polycrystalline CdTe solar cells has not been conclusively answered. This dissertation focuses on the macro-scale electronic band structure, and micro scale electronic properties of grains and grain boundaries in device-grade CdTe thin films to answer this open question. My research utilized a variety of experimental techniques. Samples were obtained from leading groups fabricating the material and devices. A CdCl 2 anneal is commonly performed as part of this fabrication and its effects were also investigated. Photoluminescence (PL) spectroscopy was employed to study the band structure and defect states in CdTe polycrystals. Cadmium vacancy- and chlorine-related states lead to carrier recombination, as in CdTe films grown by other methods. Comparing polycrystalline and single crystal CdTe, showed that the key to explaining the improved performance of polycrystalline CdTe does

  4. Grain Boundary Complexions

    Science.gov (United States)

    2014-05-01

    Cantwell et al. / Acta Materialia 62 (2014) 1–48 challenging from a scientific perspective, but it can also be very technologically rewarding , given the...energy) is a competing explanation that remains to be explored. Strategies to drive the grain boundary energy toward zero have produced some success...Thompson AM, Soni KK, Chan HM, Harmer MP, Williams DB, Chabala JM, et al. J Am Ceram Soc 1997;80:373. [172] Behera SK. PhD dissertation, Materials Science

  5. Grain Boundary Engineering of Electrodeposited Thin Films

    DEFF Research Database (Denmark)

    Alimadadi, Hossein

    is not yet well-understood. This, at least partly, owes to the lack of robust characterization methods for analyzing the nature of grain boundaries including the grain boundary plane characteristics, until recently. In the past decade, significant improvements in the 2-dimensional and 3-dimensional analysis...... of the favorable boundaries that break the network of general grain boundaries. Successful dedicated synthesis of a textured nickel film fulfilling the requirements of grain boundary engineered materials, suggests improved boundary specific properties. However, the textured nickel film shows fairly low...... thermal stability and growth twins annihilate by thermal treatment at 600 degree C. In contrast, for oriented grains, growth nano-twins which are enveloped within columnar grains show a high thermal stability even after thermal treatment at 600 degree C. In order to exploit the high thermal...

  6. Structure, electronic properties, and oxygen incorporation/diffusion characteristics of the Σ 5 TiN(310)[001] tilt grain boundary

    Science.gov (United States)

    McKenna, Keith P.

    2018-02-01

    First principles calculations are employed to investigate the structure, electronic properties, and oxygen incorporation/diffusion characteristics of the Σ 5 TiN(310) tilt grain boundary with relevance to applications of polycrystalline TiN in microelectronics and protective coatings. We show that the grain boundary does not significantly modify electronic states near the Fermi energy but does induce an upward shift of up to 0.6 eV in a number of deeper occupied bands. We also show that oxygen is preferentially incorporated into the TiN grain boundary (GB) but must overcome relatively high activation energies for further diffusion. These predictions are consistent with the "stuffed barrier model" proposed to explain the good barrier characteristics of TiN. We also show that while the oxidizing power of TiN GBs is not sufficient to reduce HfO2 (a prototypical gate dielectric material), they can act as a scavenger for interstitial oxygen. Altogether, these results provide the much needed atomistic insights into the properties of a model GB in TiN and suggest a number of directions for future investigation.

  7. Electronic grain boundary properties in polycrystalline Cu(In,Ga)Se2 semiconductors for thin film solar cells

    International Nuclear Information System (INIS)

    Baier, Robert

    2012-01-01

    Solar cells based on polycrystalline Cu(In,Ga)Se 2 (CIGSe) thin film absorbers reach the highest energy conversion efficiency among all thin film solar cells. The record efficiency is at least partly attributed to benign electronic properties of grain boundaries (GBs) in the CIGSe layers. However, despite a high amount of research on this phenomenon the underlying physics is not sufficiently understood. This thesis presents an elaborate study on the electronic properties of GBs in CIGSe thin films. Kelvin probe force microscopy (KPFM) was employed to investigate the electronic properties of GBs in dependence of the Ga-content. Five CIGSe thin lms with various Ga-contents were grown by means of similar three stage co-evaporation processes. Both as grown as well as chemically treated (KCN etched) thin films were analyzed. The chemical treatment was employed to remove surface oxides. No difference in electronic GB properties was found with or without the chemical treatment. Therefore, we conclude that a moderate surface oxidation does not alter the electronic properties of GBs. In general, one can observe significant variations of electronic potential barriers at GBs. Under consideration of the averaging effect of the work function signal of nanoscale potential distributions in KPFM measurements which was quantified in the course of this thesis both positive and negative potential barriers in a range between ∼-350 mV and ∼+450 mV were detected. Additionally, variations in the defect densities at GBs between ∼3.1 x 10 11 cm -2 and ∼2.1 x 10 12 cm -2 were found. However, no correlation between the electronic properties of GBs and the Ga-content of CIGSe thin films was discovered. Consequently, one cannot explain the drop in device efficiency observed for CIGSe thin film solar cells with a high Ga-content by a change of the electronic properties of GBs. Combined KPFM and electron backscatter diffraction measurements were employed for the first time on CIGSe thin

  8. Electronic grain boundary properties in polycrystalline Cu(In,Ga)Se{sub 2} semiconductors for thin film solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Baier, Robert

    2012-06-25

    Solar cells based on polycrystalline Cu(In,Ga)Se{sub 2} (CIGSe) thin film absorbers reach the highest energy conversion efficiency among all thin film solar cells. The record efficiency is at least partly attributed to benign electronic properties of grain boundaries (GBs) in the CIGSe layers. However, despite a high amount of research on this phenomenon the underlying physics is not sufficiently understood. This thesis presents an elaborate study on the electronic properties of GBs in CIGSe thin films. Kelvin probe force microscopy (KPFM) was employed to investigate the electronic properties of GBs in dependence of the Ga-content. Five CIGSe thin lms with various Ga-contents were grown by means of similar three stage co-evaporation processes. Both as grown as well as chemically treated (KCN etched) thin films were analyzed. The chemical treatment was employed to remove surface oxides. No difference in electronic GB properties was found with or without the chemical treatment. Therefore, we conclude that a moderate surface oxidation does not alter the electronic properties of GBs. In general, one can observe significant variations of electronic potential barriers at GBs. Under consideration of the averaging effect of the work function signal of nanoscale potential distributions in KPFM measurements which was quantified in the course of this thesis both positive and negative potential barriers in a range between ∼-350 mV and ∼+450 mV were detected. Additionally, variations in the defect densities at GBs between ∼3.1 x 10{sup 11} cm{sup -2} and ∼2.1 x 10{sup 12} cm{sup -2} were found. However, no correlation between the electronic properties of GBs and the Ga-content of CIGSe thin films was discovered. Consequently, one cannot explain the drop in device efficiency observed for CIGSe thin film solar cells with a high Ga-content by a change of the electronic properties of GBs. Combined KPFM and electron backscatter diffraction measurements were employed for the

  9. Electronic and elemental properties of the Cu{sub 2}ZnSn(S,Se){sub 4} surface and grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Haight, Richard; Shao, Xiaoyan; Wang, Wei; Mitzi, David B. [IBM T. J. Watson Research Center, P.O. Box 218, Yorktown Hts., New York 10598 (United States)

    2014-01-20

    X-ray and femtosecond UV photoelectron spectroscopy, secondary ion mass spectrometry and photoluminescence imaging were used to investigate the electronic and elemental properties of the CZTS,Se surface and its oxides. Oxide removal reveals a very Cu poor and Zn rich surface relative to bulk composition. O and Na are observed at the surface and throughout the bulk. Upward bending of the valence bands indicates the presence of negative charge in the surface region and the Fermi level is found near the band gap center. The presence of point defects and the impact of these findings on grain boundary properties will be described.

  10. The influence of grain boundary diffusion on the electro-optical properties of CdTe/CdS solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Levi, D.H.; Albin, D.S.; Gessert, T.A.; Reedy, R.C.; Ahrenkiel, R.K. [National Renewable Energy Lab., Golden, CO (United States); Woods, L.M. [Colorado State Univ., Fort Collins, CO (United States)

    1998-09-01

    The authors report on a study of the effects of diffusion of metals through polycrystalline CdTe thin films. The metals Ni, Pd, Cu, Cr, and Te are deposited onto the back surface of 10-{micro}m thick CdTe/CdS device structures using room-temperature evaporation. The authors found that four out of the five metals produce significant changes in the photoluminescence (PL) of the near-junction CdTe material. These changes are explained in terms of spatial variations of the photoexcited carrier distribution and spatial variations in the sulfur composition of the CdTeS alloy material near the CdTeS interface. The changes in carrier distribution appear to be associated with band bending and electric fields induced by diffusion of the metals to the CdTe/CdS interface. In addition to PL measurements, the authors have also utilized a technique for detaching the CdTe film from the CdS/TCO/glass superstrate to directly access the front surface of the CdTe absorber layer. The authors have used secondary ion mass spectroscopy to measure the metal diffusion profiles from this interface.

  11. Grain boundary transport properties in YBa{sub 2}Cu{sub 3}O{sub x} coated conductors.

    Energy Technology Data Exchange (ETDEWEB)

    Berghuis, P.; Miller, D. J.; Kim, D. H.; Gray, K. E.; Feenstra, R.; Christen, D. K.

    2000-11-02

    Critical current data obtained as a function of magnetic field on an isolated grain boundary (GB) of a coated conductor and two other types of bicrystal GBs of YBa{sub 2}Cu{sub 3}O{sub x} show a peak in the critical current and an unusual hysteresis. These results provide support for a new mechanism for enhanced GB critical currents, arising from interactions of GB vortices with pinned Abrikosov vortices in the banks of a GB, as suggested by Gurevich and Cooley. A substantial fraction of this enhancement, which can exceed a factor of ten, also occurs upon surpassing the critical current of the grains after zero field cooling. A bulk GB and thin film GBs show qualitatively identical results.

  12. Effect of thickness and cold substrate on transport properties of thermally evaporated CdTe thin films

    International Nuclear Information System (INIS)

    El-Mongy, A.Abd; Hashem, H.M.; Ramadan, A.A.

    2005-01-01

    The correlation between the structural characteristics (stoichiometry and crystallite size) of CdTe films and their electronic transport properties were the aims of the present study to bring attention to the dual importance of grain size and conversion of the semiconductivity type with changing film thickness. Two main parameters were considered: the substrate temperature and film thickness. Transport properties were influenced by grain boundaries as well as by native doping. Optical measurements showed two main direct transitions at energies: E 1 ∼1.55 eV (fundamental gap) and E 2 ∼2.49 eV (due to valence band splitting). Both transitions were found to be thickness dependent with a marked change at a film thickness of about 300 nm. In the case of low substrate temperature, the scaling relation between resistivity and grain size showed a deviation from linear behavior at a size of 20 nm and the transmission coefficient is reduced. Also, the deposition on cold substrate enhanced both dark and photoconductivity for films of thickness ≥300 nm. It is also proved that the carrier transport was affected by the transmission coef-ficient for carriers to pass a single grain boundary as well as the number of grain boundaries per mean free path. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  13. Effect of thickness and cold substrate on transport properties of thermally evaporated CdTe thin films

    Energy Technology Data Exchange (ETDEWEB)

    El-Mongy, A.Abd; Hashem, H.M.; Ramadan, A.A. [Physics Department, Faculty of Science, Helwan University, Helwan, Cairo (Egypt)

    2005-08-01

    The correlation between the structural characteristics (stoichiometry and crystallite size) of CdTe films and their electronic transport properties were the aims of the present study to bring attention to the dual importance of grain size and conversion of the semiconductivity type with changing film thickness. Two main parameters were considered: the substrate temperature and film thickness. Transport properties were influenced by grain boundaries as well as by native doping. Optical measurements showed two main direct transitions at energies: E{sub 1} {approx}1.55 eV (fundamental gap) and E{sub 2}{approx}2.49 eV (due to valence band splitting). Both transitions were found to be thickness dependent with a marked change at a film thickness of about 300 nm. In the case of low substrate temperature, the scaling relation between resistivity and grain size showed a deviation from linear behavior at a size of 20 nm and the transmission coefficient is reduced. Also, the deposition on cold substrate enhanced both dark and photoconductivity for films of thickness {>=}300 nm. It is also proved that the carrier transport was affected by the transmission coef-ficient for carriers to pass a single grain boundary as well as the number of grain boundaries per mean free path. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  14. Cadmium Telluride and Grain Boundaries: A Preliminary Study

    Science.gov (United States)

    Liao, Michael Evan

    The efficacy of the CdCl2 treatment on polycrystalline CdTe-based solar cells was discovered over a quarter of a century ago; and yet, the exact mechanism of this treatment is still not fully understood to this day. In fact, the lack of understanding stems from a debate on the exact role of grain boundaries in CdCl2-treated CdTe solar cells. Some hypothesize that the CdCl2-treatment causes grain boundaries to become beneficial to solar cell performance while others disagree and claim that the treatment simply mitigates the harmful effects of grain boundaries via passivation. A future goal of this project is to determine which, if either, hypothesis is correct by direct wafer bonding single crystalline CdTe. Direct wafer bonding of single crystalline materials would create only one grain boundary at the bonded interface. This approach allows the orientation and surface chemistry of interfaces to be controlled in order to study the chemistry of grain boundaries methodically. However, before any direct wafer bonding can be done, a preliminary study of single crystalline CdTe is necessary. High-quality direct wafer bonding can only be achieved if the surfaces of each wafer satisfy certain requirements. Additionally, analyzing single crystalline CdTe materials prior to bonding is crucial in order to make any insightful connections between results found from direct bonding of single crystalline CdTe and what is observed in polycrystalline CdTe. First, the surface of an (001) CdTe layer epitaxially grown on an (001) InSb substrate is studied using atomic force microscopy. Stacking faults on the CdTe surface are observed and the thickness of the grown CdTe epilayer is calculated by considering the interplanar angles between the (001) and (111) crystallographic planes as well as the dimensions of the stacking faults. While the stacking faults will inhibit successful wafer bonding, the roughness of the regions outside the stacking faults is 0.9 nm, which is an acceptable

  15. Grain Boundaries From Theory to Engineering

    CERN Document Server

    Priester, Louisette

    2013-01-01

    Grain boundaries are a main feature of crystalline materials. They play a key role in determining the properties of materials, especially when grain size decreases and even more so with the current improvements of  processing tools and methods that allow us to control various elements in a polycrystal. This book presents the theoretical basis of the study of  grain boundaries and aims to open up new lines of research in this area. The treatment is light on mathematical approaches while emphasizing practical examples; the issues they raise are discussed with reference to theories. The general approach of the book has two main goals: to lead the reader from the concept of ‘ideal’ to ‘real’ grain boundaries; to depart from established knowledge and address the opportunities emerging through "grain boundary engineering",  the control of morphological and crystallographic features that affect material properties. The book is divided in three parts:  I ‘From interganular order to disorder’ deals wit...

  16. Advantageous grain boundaries in iron pnictide superconductors

    Science.gov (United States)

    Katase, Takayoshi; Ishimaru, Yoshihiro; Tsukamoto, Akira; Hiramatsu, Hidenori; Kamiya, Toshio; Tanabe, Keiichi; Hosono, Hideo

    2011-01-01

    High critical temperature superconductors have zero power consumption and could be used to produce ideal electric power lines. The principal obstacle in fabricating superconducting wires and tapes is grain boundaries—the misalignment of crystalline orientations at grain boundaries, which is unavoidable for polycrystals, largely deteriorates critical current density. Here we report that high critical temperature iron pnictide superconductors have advantages over cuprates with respect to these grain boundary issues. The transport properties through well-defined bicrystal grain boundary junctions with various misorientation angles (θGB) were systematically investigated for cobalt-doped BaFe2As2 (BaFe2As2:Co) epitaxial films fabricated on bicrystal substrates. The critical current density through bicrystal grain boundary (JcBGB) remained high (>1 MA cm−2) and nearly constant up to a critical angle θc of ∼9°, which is substantially larger than the θc of ∼5° for YBa2Cu3O7–δ. Even at θGB>θc, the decay of JcBGB was much slower than that of YBa2Cu3O7–δ. PMID:21811238

  17. YBa2Cu3O7-x 45 degree [001] tilt grain boundaries induced by controlled low-energy sputtering of MgO substrates: Transport properties and atomic-scale structure

    International Nuclear Information System (INIS)

    Vuchic, B.V.; Merkle, K.L.; Funkhouser, J.W.; Bucholz, D.B.; Dean, K.A.; Chang, R.P.H.; Marks, L.D.

    1994-10-01

    Grain boundaries can act as weak links in the high T c materials. If properly controlled, these grain boundaries can be used in various device applications. We have been able to reproducibly form 45 degree [001] tilt grain boundary junctions in YBa 2 Cu 3 0 7-x thin films. The films were grown on MgO substrates using a pre-growth substrate treatment. A low energy broad beam Argon ion source was used to irradiate a select region of (100) MgO substrates. The film on the milled portion of the substrate grows predominantly with a grain orientation rotated 45 degree about the c-axis with respect to the grain on the unmilled portion. Backscattered electron Kikuchi patterns have been used to confirm that the rotation occurs across the entire milled portion of the substrate. Transport properties of these films are discussed and related to high resolution electron microstructural and microchemical analyses of the grain boundaries. This technique has potential use in device applications as a method for controlled grain boundary engineering

  18. Commercial-scale recycling of NdFeB-type magnets with grain boundary modification yields products with 'designer properties' that exceed those of starting materials.

    Science.gov (United States)

    Zakotnik, M; Tudor, C O

    2015-10-01

    NdFeB-type magnets dominate the market for high performance magnetic materials, yet production of 'virgin' magnets via mining is environmentally, financially and energetically costly. Hence, interest is growing in 'magnet to magnet' recycling schemes that offer the potential for cheaper, more environmentally-friendly solutions to the world's growing appetite for rare-earth based magnetic materials. Unfortunately, previously described recycling processes only partially capitalise on this potential, because the methods described to date are limited to 'laboratory scale' or operate only under ideal conditions and result in products that fail to recapture the coercivity of the starting, scrap materials. Herein, we report a commercial scale process (120 kg batches) that completely recovers the properties of the starting scrap magnets. Indeed, 'grain boundary modification', via careful addition of a proprietary mix of blended elements, produces magnets with 'designer properties' that can exceed those of the starting materials and can be closely tailored to meet a wide variety of end-user applications, including high-coercivity (>2000 kA/m), sintered magnets suitable for motor applications. Copyright © 2015 Elsevier Ltd. All rights reserved.

  19. Improved dielectric properties and grain boundary response in neodymium-doped Y_2_/_3Cu_3Ti_4O_1_2 ceramics

    International Nuclear Information System (INIS)

    Liang, Pengfei; Yang, Zupei; Chao, Xiaolian

    2016-01-01

    Rare earth element neodymium was adopted to refine grain and in turn increase the volume of grain boundary of Y_2_/_3Cu_3Ti_4O_1_2 ceramics, which could strongly increase the resistance of grain boundary. Proper amount of Nd substitution in Y_2_/_3_−_xNd_xCu_3Ti_4O_1_2 ceramics could significantly depress the low-frequency dielectric loss. When the doping level is 0.06 and 0.09, the samples exhibited a relatively low dielectric loss (below 0.050 between 0.3 and 50 kHz) and high dielectric constant above 11000 over a wide frequency range from 40 Hz to 100 kHz. Based on the ε′-T plots, dielectric relaxation intensity was substantially weakened by Nd doping so that the temperature stability of dielectric constant was improved obviously. The correlations between low-frequency dielectric loss and the resistance of grain boundary were revealed. After Nd doping, the activation energies for the conduction behavior in grain boundaries were significantly enhanced, and the activation energies for the dielectric relaxation process in grain boundaries were slightly influenced. - Highlights: • Significant decrease in dielectric loss of Y_2_/_3_−_xNd_xCu_3Ti_4O_1_2 ceramics was realized. • The enhanced grain boundary density is responsible for the lowered dielectric loss. • Nd doping could improve the temperature stability of dielectric constant. • Oxygen vacancies contribute to conduction and relaxation process of grain boundaries.

  20. Effect of P impurity on mechanical properties of NiAl Σ5 grain boundary: From perspectives of stress and energy

    Science.gov (United States)

    Hu, Xue-Lan; Zhao, Ruo-Xi; Deng, Jiang-Ge; Hu, Yan-Min; Song, Qing-Gong

    2018-03-01

    In this paper, we employ the first-principle total energy method to investigate the effect of P impurity on mechanical properties of NiAl grain boundary (GB). According to “energy”, the segregation of P atom in NiAlΣ5 GB reduces the cleavage energy and embrittlement potential, demonstrating that P impurity embrittles NiAlΣ5 GB. The first-principle computational tensile test is conducted to determine the theoretical tensile strength of NiAlΣ5 GB. It is demonstrated that the maximum ideal tensile strength of NiAlΣ5 GB with P atom segregation is 144.5 GPa, which is lower than that of the pure NiAlΣ5 GB (164.7 GPa). It is indicated that the segregation of P weakens the theoretical strength of NiAlΣ5 GB. The analysis of atomic configuration shows that the GB fracture is caused by the interfacial bond breaking. Moreover, P is identified to weaken the interactions between Al–Al bonds and enhance Ni–Ni bonds. Project supported by the National Natural Science Foundation of China (Grant Nos. 11404396 and 51201181) and the Subject Construction Fund of Civil Aviation University of China (Grant No. 000032041102).

  1. Microstructure and transport properties of [0 0 1]-tilt bicrystal grain boundaries in iron pnictide superconductor, cobalt-doped BaFe2As2

    International Nuclear Information System (INIS)

    Hiramatsu, Hidenori; Katase, Takayoshi; Ishimaru, Yoshihiro; Tsukamoto, Akira; Kamiya, Toshio; Tanabe, Keiichi; Hosono, Hideo

    2012-01-01

    Relationships between microstructure and transport properties of bicrystal grain boundary (BGB) junctions were studied in cobalt-doped BaFe 2 As 2 (BaFe 2 As 2 :Co) epitaxial films grown on [0 0 1]-tilt bicrystal substrates of MgO and (La, Sr)(Al, Ta)O 3 with misorientation angles θ GB = 3–45°. The θ GB of BaFe 2 As 2 :Co BGBs were exactly transferred from those of the bicrystal substrates. No segregation of impurities was detected at the BGB junction interfaces, and the chemical compositions of the BGBs were uniform and the same as those in the bulk film regions. A transition from a strongly-coupled GB behavior to a weak-link behavior was observed in current density–voltage characteristics under self-field around θ GB ∼ 9°. The critical current density decreased from (1.2–1.6) × 10 6 A/cm 2 of the intragrain transport to (0.7–1.1) × 10 5 A/cm 2 of θ GB = 45° because supercurrent becomes more governed by Josephson current with increasing θ GB .

  2. Pressure effect on grain boundary diffusion

    International Nuclear Information System (INIS)

    Smirnova, E.S.; Chuvil'deev, V.N.

    1997-01-01

    The influence of hydrostatic pressure on grain boundary diffusion and grain boundary migration in metallic materials is theoretically investigated. The model is suggested that permits describing changes in activation energy of grain boundary self-diffusion and diffusion permeability of grain boundaries under hydrostatic pressure. The model is based on the ideas about island-type structure of grain boundaries as well as linear relationship of variations in grain boundary free volume to hydrostatic pressure value. Comparison of theoretical data with experimental ones for a number of metals and alloys (α-Zr, Sn-Ge, Cu-In with Co, In, Al as diffusing elements) shows a qualitative agreement

  3. Significance of grain boundaries and stacking faults on hydrogen storage properties of Mg2Ni intermetallics processed by high-pressure torsion

    International Nuclear Information System (INIS)

    Hongo, Toshifumi; Edalati, Kaveh; Arita, Makoto; Matsuda, Junko; Akiba, Etsuo; Horita, Zenji

    2015-01-01

    Mg 2 Ni intermetallics are processed using three different routes to produce three different microstructural features: annealing at high temperature for coarse grain formation, severe plastic deformation through high-pressure torsion (HPT) for nanograin formation, and HPT processing followed by annealing for the introduction of stacking faults. It is found that both grain boundaries and stacking faults are significantly effective to activate the Mg 2 Ni intermetallics for hydrogen storage at 423 K (150 °C). The hydrogenation kinetics is also considerably enhanced by the introduction of large fractions of grain boundaries and stacking faults while the hydrogenation thermodynamics remains unchanged. This study shows that, similar to grain boundaries and cracks, stacking faults can act as quick pathways for the transportation of hydrogen in the hydrogen storage materials

  4. Applied thermodynamics: Grain boundary segregation

    Czech Academy of Sciences Publication Activity Database

    Lejček, Pavel; Zheng, L.; Hofmann, S.; Šob, Mojmír

    2014-01-01

    Roč. 16, č. 3 (2014), s. 1462-1484 ISSN 1099-4300 R&D Projects: GA ČR(CZ) GAP108/12/0311; GA ČR GAP108/12/0144; GA MŠk(CZ) ED1.1.00/02.0068 Institutional support: RVO:68378271 ; RVO:68081723 Keywords : interfacial segregation * Gibbs energy of segregation * enthalpy * entropy * volume * grain boundaries * iron Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.502, year: 2014

  5. On the elastic stiffness of grain boundaries

    International Nuclear Information System (INIS)

    Zhang Tongyi; Hack, J.E.

    1992-01-01

    The elastic softening of grain boundaries is evaluated from the starting point of grain boundary energy. Several examples are given to illustrate the relationship between boundary energy and the extent of softening. In general, a high grain boundary energy is associated with a large excess atomic volume in the boundary region. The consequent reduction in grain boundary stiffness can represent a significant fraction of that observed in bulk crystals. (orig.)

  6. Grain boundary and triple junction diffusion in nanocrystalline copper

    Energy Technology Data Exchange (ETDEWEB)

    Wegner, M., E-mail: m.wegner@uni-muenster.de; Leuthold, J.; Peterlechner, M.; Divinski, S. V., E-mail: divin@uni-muenster.de [Institut für Materialphysik, Universität Münster, Wilhelm-Klemm-Straße 10, D-48149, Münster (Germany); Song, X., E-mail: xysong@bjut.edu.cn [College of Materials Science and Engineering, Beijing University of Technology, 100124 Beijing (China); Wilde, G. [Institut für Materialphysik, Universität Münster, Wilhelm-Klemm-Straße 10, D-48149, Münster (Germany); Institute of Nanochemistry and Nanobiology, School of Environmental and Chemical Engineering, Shanghai University, 200444 Shanghai (China)

    2014-09-07

    Grain boundary and triple junction diffusion in nanocrystalline Cu samples with grain sizes, 〈d〉, of ∼35 and ∼44 nm produced by spark plasma sintering were investigated by the radiotracer method using the {sup 63}Ni isotope. The measured diffusivities, D{sub eff}, are comparable with those determined previously for Ni grain boundary diffusion in well-annealed, high purity, coarse grained, polycrystalline copper, substantiating the absence of a grain size effect on the kinetic properties of grain boundaries in a nanocrystalline material at grain sizes d ≥ 35 nm. Simultaneously, the analysis predicts that if triple junction diffusion of Ni in Cu is enhanced with respect to the corresponding grain boundary diffusion rate, it is still less than 500⋅D{sub gb} within the temperature interval from 420 K to 470 K.

  7. Basic aspects of high-Tc grain boundary devices

    International Nuclear Information System (INIS)

    Mannhart, J.; Moler, K.A.; Sigrist, M.

    1996-01-01

    Grain boundaries are extensively used as high-quality Josephson junctions in high-T c superconductors. Their superconducting characteristics can generally be well described by conventional models of strongly coupled Josephson junctions. Here, we report on highly anomalous critical current vs. magnetic field dependencies of grain boundaries in YBa 2 Cu 3 O 7-x . Direct imaging with scanning SQUID microscopy provides evidence of magnetic flux generated by single grain boundaries. Conventional Josephson junction models cannot explain these effects if a superconducting order parameter with a pure s-wave symmetry is assumed. The results have significant implications for our understanding of the properties of grain boundaries in high-T c superconductors and for their applications. (orig.)

  8. Photostimulated changes of properties of CdTe films

    Energy Technology Data Exchange (ETDEWEB)

    Dzhafarov, T.D. [Institute of Physics, Azerbaijan National Academy of Sciences, AZ-1143 Baku (Azerbaijan); Yesilkaya, S.S. [Department of Physics, Yildiz Technical University, 34210 Esenler/Istanbul (Turkey)

    2007-08-15

    The effect of illumination during the close-spaced sublimation (CSS) growth on composition, structural, electrical, optical and photovoltaic properties of CdTe films and CdTe/CdS solar cells were investigated. Data on comparative study by using X-ray diffraction (XRD), scanning electron microscopy (SEM), absorption spectra and conductivity-temperature measurements of CdTe films prepared by CSS method in dark (CSSD) and under illumination (CSSI) were presented. It is shown that the growth rate and the grain size of CdTe films grown under illumination is higher (by factor about of 1.5 and 3 respectively) than those for films prepared without illumination. The energy band gap of CdTe films fabricated by both technology, determined from absorption spectra, is same (about of 1.50 eV), however conductivity of the CdTe films produced by CSSI is considerably greater (by factor of 10{sup 7}) than that of films prepared by CSSD. The photovoltaic parameters of pCdTe/nCdS solar cells fabricated by photostimulated CSSI technology (J{sub sc}=28 mA/cm{sup 2}, V{sub oc}=0.63 V) are considerably larger than those for cells prepared by CSSD method (J{sub sc}=22 mA/cm{sup 2}, V{sub oc}=0.52 V). A mechanism of photostimulated changes of properties of CdTe films and improvement of photovoltaic parameters of CdTe/CdS solar cells is suggested. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  9. Direct imaging of grain boundaries

    International Nuclear Information System (INIS)

    Gronsky, R.

    1979-09-01

    There are currently two types of microscopes which, in principle, are capable of imaging atom positions at grain boundaries. One, the field ion microscope (FIM), yields a projection of the specimen surface (approximately stereographic) by field ionization of an imaging gas at protruding atom sites, and provides topographic information in high-index pole regions which may be interpreted atom-by-atom. The other, a transmission electron microscope (TEM), yields a projection (approximately linear) of the entire specimen thickness by electron optical imaging, and provides atomic resolution detail throughout the illuminated area. In this paper, both methods are described and compared, using examples from practical materials systems

  10. Applied Thermodynamics: Grain Boundary Segregation

    Directory of Open Access Journals (Sweden)

    Pavel Lejček

    2014-03-01

    Full Text Available Chemical composition of interfaces—free surfaces and grain boundaries—is generally described by the Langmuir–McLean segregation isotherm controlled by Gibbs energy of segregation. Various components of the Gibbs energy of segregation, the standard and the excess ones as well as other thermodynamic state functions—enthalpy, entropy and volume—of interfacial segregation are derived and their physical meaning is elucidated. The importance of the thermodynamic state functions of grain boundary segregation, their dependence on volume solid solubility, mutual solute–solute interaction and pressure effect in ferrous alloys is demonstrated.

  11. Segregation to grain boundaries in nimonic PE16 superalloy

    International Nuclear Information System (INIS)

    Nettleship, D.J.; Wild, R.K.

    1990-01-01

    Nimonic PE16 alloy is a nickel-based superalloy containing 34 wt.% iron and 16wt.% chromium with additions of molybdenum, titanium and aluminium. It is used in the fuel assembly of the UK advanced gas-cooled reactors (AGR). This component supports significant loads in service and its mechanical integrity is therefore of paramount importance. Mechanical properties may be influenced by the grain size and grain boundary composition, both of which can themselves alter during service. Scanning Auger microscopy is a well-established method for investigating grain boundaries, and has now been applied to the study of PE16. In order to expose PE16 grain boundary surfaces it is necessary to hydrogen charge samples and fracture by pulling in tension at a slow strain rate within the ultra-high vacuum chamber of the Auger microprobe. A series of casts of nimonic PE16 alloy that have received a range of thermal ageing treatments have been fractured in an intergranular manner and the grain boundary composition determined. Segregation of trace and minority elements, particularly Mo and P, has been detected at grain boundaries. Significant variations between different as-manufactured casts were observed, whilst ageing brought about the growth of chromium-rich particles on the grain boundaries. Ductile fracture in PE16 followed a path through Ti(C, N) particles. Many of these particles incorporated large amounts of sulphur. (author)

  12. Migration energy barriers of symmetric tilt grain boundaries in body-centered cubic metal Fe

    International Nuclear Information System (INIS)

    Wu, Minghui; Gu, Jianfeng; Jin, Zhaohui

    2015-01-01

    Graphical abstract: DFT calculated migration energy barrier (left) for symmetric grain boundary in metals is an essential physical property to measure the trend of grain boundary migration, in particular, in terms of the classical homogeneous nucleation model of GB dislocation/disconnection loops (right). - Migration energy barriers of two symmetric tilt grain boundaries in body-centered cubic metal Fe are obtained via first-principles calculations in combination with the nudged elastic band methods. Although the two grain boundaries show similar grain boundary energies, the migration energy barriers are different. Based on a homogeneous nucleation theory of grain-boundary dislocation loops, the calculated energy barrier provides a measure of intrinsic grain-boundary mobility and helps to evaluate effects due to vacancy and interstitial atoms such as carbon

  13. Effect of Bi2O3 and Nb2O5 addition on the electrical properties of grain boundaries of SnO2 ceramics

    International Nuclear Information System (INIS)

    Gouvea, D.; Kobori, M.H.; Las, W.C.; Santilli, C.V.; Varela, J.A.

    1990-01-01

    Grain boundary phenomena in SnO 2 ceramics are widely explored in gas sensor fabrication. On the other hand, the high electronic mobility in the conduction band and the energy gap width of 3,5 eV are characteristics which can lead to the formation of an intergranular potential barrier similar to those encountered in ceramic varistors. In this work, the Nb 2 O 5 and Bi 2 O 3 influence on the electrical transport mechanisms through grain boundaries in SnO 2 ceramics was investigated. The samples were characterized by measuring the electrical conductivity as a function of electric field for temperatures from 25 0 C to 200 0 C. The results were analyzed by models which are based on phenomena that occur at interfaces between semiconducting materials. (author) [pt

  14. Tensorial elastic properties and stability of interface states associated with Sigma 5(210) grain boundaries in Ni3(Al,Si)

    Czech Academy of Sciences Publication Activity Database

    Friák, Martin; Všianská, Monika; Holec, D.; Zelený, M.; Šob, Mojmír

    2017-01-01

    Roč. 18, č. 1 (2017), s. 273-282 ISSN 1468-6996 R&D Projects: GA ČR(CZ) GA16-24711S Institutional support: RVO:68081723 Keywords : ab initio calculations * elasticity * grain boundaries * segregation Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 3.798, year: 2016

  15. Impurity effects on the grain boundary cohesion in copper

    Science.gov (United States)

    Li, Yunguo; Korzhavyi, Pavel A.; Sandström, Rolf; Lilja, Christina

    2017-12-01

    Segregated impurities at grain boundaries can dramatically change the mechanical behavior of metals, while the mechanism is still obscure in some cases. Here, we suggest a unified approach to investigate segregation and its effects on the mechanical properties of polycrystalline alloys using the example of 3 s p impurities (Mg, Al, Si, P, or S) at a special type Σ 5 (310 )[001 ] tilt grain boundary in Cu. We show that for these impurities segregating to the grain boundary, the strain contribution to the work of grain boundary decohesion is small and that the chemical contribution correlates with the electronegativity difference between Cu and the impurity. The strain contribution to the work of dislocation emission is calculated to be negative, while the chemical contribution is calculated to be always positive. Both the strain and chemical contributions to the work of dislocation emission generally become weaker with the increasing electronegativity from Mg to S. By combining these contributions together, we find, in agreement with experimental observations, that a strong segregation of S can reduce the work of grain boundary separation below the work of dislocation emission, thus embrittling Cu, while such an embrittlement cannot be produced by a P segregation because it lowers the energy barrier for dislocation emission relatively more than for work separation.

  16. Grain boundary engineering for structure materials of nuclear reactors

    Science.gov (United States)

    Tan, L.; Allen, T. R.; Busby, J. T.

    2013-10-01

    Grain boundary engineering (GBE), primarily implemented by thermomechanical processing, is an effective and economical method of enhancing the properties of polycrystalline materials. Among the factors affecting grain boundary character distribution, literature data showed definitive effect of grain size and texture. GBE is more effective for austenitic stainless steels and Ni-base alloys compared to other structural materials of nuclear reactors, such as refractory metals, ferritic and ferritic-martensitic steels, and Zr alloys. GBE has shown beneficial effects on improving the strength, creep strength, and resistance to stress corrosion cracking and oxidation of austenitic stainless steels and Ni-base alloys.

  17. Grain boundary engineering for structure materials of nuclear reactors

    Energy Technology Data Exchange (ETDEWEB)

    Tan, L., E-mail: tanl@ornl.gov [Materials Science and Technology Division, Oak Ridge National Laboratory (United States); Allen, T.R. [Department of Engineering Physics, University of Wisconsin–Madison (United States); Busby, J.T. [Materials Science and Technology Division, Oak Ridge National Laboratory (United States)

    2013-10-15

    Grain boundary engineering (GBE), primarily implemented by thermomechanical processing, is an effective and economical method of enhancing the properties of polycrystalline materials. Among the factors affecting grain boundary character distribution, literature data showed definitive effect of grain size and texture. GBE is more effective for austenitic stainless steels and Ni-base alloys compared to other structural materials of nuclear reactors, such as refractory metals, ferritic and ferritic–martensitic steels, and Zr alloys. GBE has shown beneficial effects on improving the strength, creep strength, and resistance to stress corrosion cracking and oxidation of austenitic stainless steels and Ni-base alloys.

  18. Influence of S, P, C on grain boundary diffusion and creep properties of Alloy 800; Einfluss von S, P, C auf die Korngrenzendiffusion und Kriecheigenschaften von Alloy 800

    Energy Technology Data Exchange (ETDEWEB)

    Lindemann, J.; Hannesen, K.; Mast, R.; Viefhaus, H. [Max-Planck-Institut fuer Eisenforschung GmbH, Duesseldorf (Germany); Grabke, H.J.

    1998-12-31

    The paper reports examinations of Alloy 800 and specific commercially available variants known under the names of 800H, 800HT, and 800LC, differing in their concentrations of C, Al, and Ti. In addition, melts also containing phosphorus (0.09 wt-%) or sulfur (0.04 wt-%) as additional alloying materials have been prepared for the experiments. The volume diffusion and the grain boundary diffusion of {sup 59}Fe in those alloys was measured at temperatures between 800 and 1000 C by means of a radioactive tracer method combined with residual activity measurements. It was found that accompanying elements like phosphorus and sulfur increase the activation energy of the grain boundary diffusion of the iron and thus delay the grain boundary self-diffusion in Alloy 800. Creep curves were measured of the same materials after age-hardening treatment for 100 hours at 800 C, measurements performed at constant temperature but at three different, constant creep stress loads. The results showed that addition of phosphorus markedly increases the lifetime of Alloy 800, and reduces the creep rupture strain. The minimum strain rate in Alloy 800 containing 0.09 wt-% of phosphorus was found to be lower by a factor of 100, as compared to the other Alloy 800 materials used. (orig./CB) [Deutsch] Alloy 800 ist ein austenitischer Fe-Ni-Cr Stahl, der relativ geringe, aber wichtige Konzentrationen von Kohlenstoff, Aluminium und Titan enthaelt. Besondere Varianten von Alloy 800, bekannt als 800H, 800HT und 800LC, unterscheiden sich in den Konzentrationen dieser Elemente. Diese kommerziellen Legierungen wurden untersucht, und zusaetzlich wurden Schmelzen mit zulegiertem Phosphor (0,09 Gew-%) bzw. Schwefel (0,04 Gew-%) hergestellt. Mittels einer radioaktiven Tracermethode in Verbindung mit Restaktivitaetsmessungen wurde die Volumen- und Korngrenzendiffusion von {sup 59}Fe in diesen Legierungen im Temperaturbereich 800-1000 C gemessen. Es wurde gefunden, dass Begleitelemente wie Phosphor und

  19. Misorientation related microstructure at the grain boundary in a nickel-based single crystal superalloy

    International Nuclear Information System (INIS)

    Huang, Ming; Zhuo, Longchao; Liu, Zhanli; Lu, Xiaogang; Shi, Zhenxue; Li, Jiarong; Zhu, Jing

    2015-01-01

    The mechanical properties of nickel-based single crystal superalloys deteriorate with increasing misorientation, thus the finished product rate of the casting of single crystal turbine airfoils may be reduced due to the formation of grain boundaries especially when the misorientation angle exceeds to some extent. To this day, evolution of the microstructures at the grain boundaries with misorientation and the relationship between the microstructures and the mechanical properties are still unclear. In this work a detailed characterization of the misorientation related microstructure at the grain boundary in DD6 single crystal superalloy has been carried out using scanning electron microscopy (SEM) and transmission electron microscopy (TEM) techniques; the elemental distribution at the grain boundaries has been analyzed by energy dispersive (EDS) X-ray mapping; and the effect of precipitation of μ phases at the grain boundary on the mechanical property has been evaluated by finite element calculation. It is shown that the proportion of γ phase at the grain boundaries decreases, while the proportion of γ′ phase at the grain boundaries increases with increasing misorientation; the μ phase is precipitated at the grain boundaries when the misorientation angle exceeds about 10° and thus it could lead to a dramatic deterioration of the mechanical properties, as well as that the enrichment of Re and W gradually disappears as the misorientation angle increases. All these factors may result in the degradation of the mechanical properties at the grain boundaries as the misorientation increases. Furthermore, the finite element calculation confirms that precipitation of μ phases at the grain boundary is responsible for the significant deterioration of the mechanical properties when the misorientation exceeds about 10°. This work provides a physical imaging of the microstructure for understanding the relationship between the mechanical properties and the misorientation

  20. Coercivity degradation caused by inhomogeneous grain boundaries in sintered Nd-Fe-B permanent magnets

    Science.gov (United States)

    Chen, Hansheng; Yun, Fan; Qu, Jiangtao; Li, Yingfei; Cheng, Zhenxiang; Fang, Ruhao; Ye, Zhixiao; Ringer, Simon P.; Zheng, Rongkun

    2018-05-01

    Quantitative correlation between intrinsic coercivity and grain boundaries in three dimensions is critical to further improve the performance of sintered Nd-Fe-B permanent magnets. Here, we quantitatively reveal the local composition variation across and especially along grain boundaries using the powerful atomic-scale analysis technique known as atom probe tomography. We also estimate the saturation magnetization, magnetocrystalline anisotropy constant, and exchange stiffness of the grain boundaries on the basis of the experimentally determined structure and composition. Finally, using micromagnetic simulations, we quantify the intrinsic coercivity degradation caused by inhomogeneous grain boundaries. This approach can be applied to other magnetic materials for the analysis and optimization of magnetic properties.

  1. Modeling of stresses at grain boundaries with respect to occurrence of stress corrosion cracking

    Energy Technology Data Exchange (ETDEWEB)

    Kozaczek, K.J. [Oak Ridge National Lab., TN (United States); Sinharoy, A.; Ruud, C.O. [Pennsylvania State Univ., University Park, PA (United States); McIlree, A.R. [Electric Power Research Institute, Palo Alto, CA (United States)

    1995-12-31

    The distributions of elastic stresses/strains in the grain boundary regions were studied by the analytical and the finite element models. The grain boundaries represent the sites where stress concentration occurs as a result of discontinuity of elastic properties across the grain boundary and the presence of second phase particles elastically different from the surrounding matrix grains. A quantitative analysis of those stresses for steels and nickel based alloys showed that the stress concentrations in the grain boundary regions are high enough to cause a local microplastic deformation even when the material is in the macroscopic elastic regime. The stress redistribution as a result of such a plastic deformation was discussed.

  2. Grain boundary corrosion of copper canister material

    International Nuclear Information System (INIS)

    Fennell, P.A.H.; Graham, A.J.; Smart, N.R.; Sofield, C.J.

    2001-03-01

    The proposed design for a final repository for spent fuel and other long-lived residues in Sweden is based on the multi-barrier principle. The waste will be encapsulated in sealed cylindrical canisters, which will then be placed in granite bedrock and surrounded by compacted bentonite clay. The canister design is based on a thick cast inner container fitted inside a corrosion-resistant copper canister. During fabrication of the outer copper canisters there will be some unavoidable grain growth in the welded areas. As grains grow they will tend to concentrate impurities within the copper at the new grain boundaries. The work described in this report was undertaken to determine whether there is any possibility of enhanced corrosion at grain boundaries within the copper canister. The potential for grain boundary corrosion was investigated by exposing copper specimens, which had undergone different heat treatments and hence had different grain sizes, to aerated artificial bentonite-equilibrated groundwater with two concentrations of chloride, for increasing periods of time. The degree of grain boundary corrosion was determined by atomic force microscopy (AFM) and optical microscopy. AFM showed no increase in grain boundary 'ditching' for low chloride groundwater. In high chloride groundwater the surface was covered uniformly with a fine-grained oxide. No increases in oxide thickness were observed. No significant grain boundary attack was observed using optical microscopy either. The work suggests that in aerated artificial groundwaters containing chloride ions, grain boundary corrosion of copper is unlikely to adversely affect SKB's copper canisters

  3. Diffusion mechanisms in grain boundaries in solids

    International Nuclear Information System (INIS)

    Peterson, N.L.

    1982-01-01

    A critical review is given of our current knowledge of grain-boundary diffusion in solids. A pipe mechanism of diffusion based on the well-established dislocation model seems most appropriate for small-angle boundaries. Open channels, which have atomic configurations somewhat like dislocation cores, probably play a major role in large-angle grain-boundary diffusion. Dissociated dislocations and stacking faults are not efficient paths for grain-boundary diffusion. The diffusion and computer modeling experiments are consistent with a vacancy mechanism of diffusion by a rather well-localized vacancy. The effective width of a boundary for grain-boundary diffusion is about two atomic planes. These general features of grain-boundary diffusion, deduced primarily from experiments on metals, are thought to be equally applicable for pure ceramic solids. The ionic character of many ceramic oxides may cause some differences in grain-boundary structure from that observed in metals, resulting in changes in grain-boundary diffusion behavior. 72 references, 5 figures

  4. Investigation of slip transfer across HCP grain boundaries with application to cold dwell facet fatigue

    International Nuclear Information System (INIS)

    Zheng, Zebang; Balint, Daniel S.; Dunne, Fionn P.E.

    2017-01-01

    This paper addresses the role of grain boundary slip transfer and thermally-activated discrete dislocation plasticity in the redistribution of grain boundary stresses during cold dwell fatigue in titanium alloys. Atomistic simulations have been utilised to calculate the grain boundary energies for titanium with respect to the misorientation angles. The grain boundary energies are utilised within a thermally-activated discrete dislocation plasticity model incorporating slip transfer controlled by energetic and grain boundary geometrical criteria. The model predicts the grain size effect on the flow strength in Ti alloys. Cold dwell fatigue behaviour in Ti-6242 alloy is investigated and it is shown that significant stress redistribution from soft to hard grains occurs during the stress dwell, which is observed both for grain boundaries for which slip transfer is permitted and inhibited. However, the grain boundary slip penetration is shown to lead to significantly higher hard-grain basal stresses near the grain boundary after dwell, thus exacerbating the load shedding stress compared to an impenetrable grain boundary. The key property controlling the dwell fatigue response is argued to remain the time constant associated with the thermal activation process for dislocation escape, but the slip penetrability is also important and exacerbates the load shedding. The inclusion of a macrozone does not significantly change the conclusions but does potentially lead to the possibility of a larger initial facet.

  5. Modulation of transport properties of optimally doped La{sub 1.85}Sr{sub 0.15}CuO{sub 4} thin films via electric field modification of the grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Hassan, Muhammad Umair [Center for Micro and Nano Devices, Department of Physics, COMSATS Institute of Information Technology, Islamabad (Pakistan); Cavendish Laboratory, Cambridge (United Kingdom); Wimbush, Stuart C. [The MacDiarmid Institute for Advanced Materials and Nanotechnology, Victoria University of Wellington (New Zealand)

    2015-09-15

    Modulation of the transport properties of a superconducting La{sub 1.85}Sr{sub 0.15}CuO{sub 4}-based ionic-liquid gated transistor has been achieved. For an applied gate bias V{sub g} ≥ 2 V, the characteristic sheet resistivity vs. temperature (R{sub s}-T) curves exhibit a fully reversible foot feature below the superconducting transition temperature (T{sub c}). In contrast to the behaviour expected from the large charge carrier density of this high-T{sub c} superconductor material, the normal state conductance above T{sub c} also exhibits a large modulation, indicating a larger charge screening length than that predicted from a simple Thomas-Fermi model. We regard these changes as due to electrostatic modification of the charge density at structural imperfections such as grain boundaries present within the sample. Such modification alters the coupling between superconducting domains and dictates the overall R{sub s}-T trend of the gated film. To explain our findings, we employ Mannhart's model of electronic band bending at the grain boundaries and propose that this band bending can be modulated by large electric fields resulting in the observed modulation of the transport properties of the device. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  6. GRAIN-BOUNDARY PRECIPITATION UNDER IRRADIATION IN DILUTE BINARY ALLOYS

    Institute of Scientific and Technical Information of China (English)

    S.H. Song; Z.X. Yuan; J. Liu; R.G.Faulkner

    2003-01-01

    Irradiation-induced grain boundary segregation of solute atoms frequently bring about grain boundary precipitation of a second phase because of its making the solubility limit of the solute surpassed at grain boundaries. Until now the kinetic models for irradiation-induced grain boundary precipitation have been sparse. For this reason, we have theoretically treated grain boundary precipitation under irradiation in dilute binary alloys. Predictions ofγ'-Ni3Si precipitation at grain boundaries ave made for a dilute Ni-Si alloy subjected to irradiation. It is demonstrated that grain boundary silicon segregation under irradiation may lead to grain boundaryγ'-Ni3 Si precipitation over a certain temperature range.

  7. Grain boundary diffusion in terms of the tempered fractional calculus

    Energy Technology Data Exchange (ETDEWEB)

    Sibatov, R.T., E-mail: ren_sib@bk.ru [Ulyanovsk State University, 432017, 42 Leo Tolstoy str., Ulyanovsk (Russian Federation); Svetukhin, V.V. [Ulyanovsk State University, 432017, 42 Leo Tolstoy str., Ulyanovsk (Russian Federation); Institute of Nanotechnology and Microelectronics of the Russian Academy of Sciences, 115487, 18 Nagatinskaya str., Moscow (Russian Federation)

    2017-06-28

    Mathematical treatment of grain-boundary diffusion based on the model first proposed by Fisher is usually formulated in terms of normal diffusion equations in a two-component nonhomogeneous medium. On the other hand, fractional equations of anomalous diffusion proved themselves to be useful in description of grain-boundary diffusion phenomena. Moreover, the most important propagation regime predicted by Fisher's model demonstrates subdiffusive behavior. However, the direct link between fractional approach and the Fisher model and its modifications has not found yet. Here, we fill this gap and show that solution of fractional subdiffusion equation offers general properties of classical solutions obtained by Whipple and Suzuoka. The tempered fractional approach is a convenient tool for studying precipitation in granular materials as the tempered subdiffusion limited process. - Highlights: • The link connected fractional diffusion approach and Fisher's model of grain-boundary diffusion is derived. • The subdiffusion exponent of grain-boundary diffusion can differ from 1/2. • Nucleation in granular materials is modeled by the process limited by tempered subdiffusion.

  8. Grain boundary diffusion in terms of the tempered fractional calculus

    International Nuclear Information System (INIS)

    Sibatov, R.T.; Svetukhin, V.V.

    2017-01-01

    Mathematical treatment of grain-boundary diffusion based on the model first proposed by Fisher is usually formulated in terms of normal diffusion equations in a two-component nonhomogeneous medium. On the other hand, fractional equations of anomalous diffusion proved themselves to be useful in description of grain-boundary diffusion phenomena. Moreover, the most important propagation regime predicted by Fisher's model demonstrates subdiffusive behavior. However, the direct link between fractional approach and the Fisher model and its modifications has not found yet. Here, we fill this gap and show that solution of fractional subdiffusion equation offers general properties of classical solutions obtained by Whipple and Suzuoka. The tempered fractional approach is a convenient tool for studying precipitation in granular materials as the tempered subdiffusion limited process. - Highlights: • The link connected fractional diffusion approach and Fisher's model of grain-boundary diffusion is derived. • The subdiffusion exponent of grain-boundary diffusion can differ from 1/2. • Nucleation in granular materials is modeled by the process limited by tempered subdiffusion.

  9. Algorithm based on regional separation for automatic grain boundary extraction using improved mean shift method

    Science.gov (United States)

    Zhenying, Xu; Jiandong, Zhu; Qi, Zhang; Yamba, Philip

    2018-06-01

    Metallographic microscopy shows that the vast majority of metal materials are composed of many small grains; the grain size of a metal is important for determining the tensile strength, toughness, plasticity, and other mechanical properties. In order to quantitatively evaluate grain size in metals, grain boundaries must be identified in metallographic images. Based on the phenomenon of grain boundary blurring or disconnection in metallographic images, this study develops an algorithm based on regional separation for automatically extracting grain boundaries by an improved mean shift method. Experimental observation shows that the grain boundaries obtained by the proposed algorithm are highly complete and accurate. This research has practical value because the proposed algorithm is suitable for grain boundary extraction from most metallographic images.

  10. An Analysis of Hole Trapping at Grain Boundary or Poly-Si Floating-Body MOSFET.

    Science.gov (United States)

    Jang, Taejin; Baek, Myung-Hyun; Kim, Hyungjin; Park, Byung-Gook

    2018-09-01

    In this paper, we demonstrate the characteristics of the floating body effect of poly-silicon with grain boundary by SENTAURUS™ TCAD simulation. As drain voltage increases, impact ionization occurs at the drain-channel junction. And these holes created by impact ionization are deposited on the bottom of the body to change the threshold voltage. This feature, the kink effect, is also observed in fully depleted silicon on insulator because grain boundary of the poly-silicon serve as a storage to trap the holes. We simulate the transfer curve depending on the density and position of the grain boundary. The trap density of the grain boundary affects the device characteristics significantly. However similar properties appear except where the grain boundary is located on the drain side.

  11. Effective search for stable segregation configurations at grain boundaries with data-mining techniques

    Science.gov (United States)

    Kiyohara, Shin; Mizoguchi, Teruyasu

    2018-03-01

    Grain boundary segregation of dopants plays a crucial role in materials properties. To investigate the dopant segregation behavior at the grain boundary, an enormous number of combinations have to be considered in the segregation of multiple dopants at the complex grain boundary structures. Here, two data mining techniques, the random-forests regression and the genetic algorithm, were applied to determine stable segregation sites at grain boundaries efficiently. Using the random-forests method, a predictive model was constructed from 2% of the segregation configurations and it has been shown that this model could determine the stable segregation configurations. Furthermore, the genetic algorithm also successfully determined the most stable segregation configuration with great efficiency. We demonstrate that these approaches are quite effective to investigate the dopant segregation behaviors at grain boundaries.

  12. Science at the interface : grain boundaries in nanocrystalline metals.

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez, Mark Andrew; Follstaedt, David Martin; Knapp, James Arthur; Brewer, Luke N.; Holm, Elizabeth Ann; Foiles, Stephen Martin; Hattar, Khalid M.; Clark, Blythe B.; Olmsted, David L.; Medlin, Douglas L.

    2009-09-01

    Interfaces are a critical determinant of the full range of materials properties, especially at the nanoscale. Computational and experimental methods developed a comprehensive understanding of nanograin evolution based on a fundamental understanding of internal interfaces in nanocrystalline nickel. It has recently been shown that nanocrystals with a bi-modal grain-size distribution possess a unique combination of high-strength, ductility and wear-resistance. We performed a combined experimental and theoretical investigation of the structure and motion of internal interfaces in nanograined metal and the resulting grain evolution. The properties of grain boundaries are computed for an unprecedented range of boundaries. The presence of roughening transitions in grain boundaries is explored and related to dramatic changes in boundary mobility. Experimental observations show that abnormal grain growth in nanograined materials is unlike conventional scale material in both the level of defects and the formation of unfavored phases. Molecular dynamics simulations address the origins of some of these phenomena.

  13. Migration mechanisms of a faceted grain boundary

    Science.gov (United States)

    Hadian, R.; Grabowski, B.; Finnis, M. W.; Neugebauer, J.

    2018-04-01

    We report molecular dynamics simulations and their analysis for a mixed tilt and twist grain boundary vicinal to the Σ 7 symmetric tilt boundary of the type {1 2 3 } in aluminum. When minimized in energy at 0 K , a grain boundary of this type exhibits nanofacets that contain kinks. We observe that at higher temperatures of migration simulations, given extended annealing times, it is energetically favorable for these nanofacets to coalesce into a large terrace-facet structure. Therefore, we initiate the simulations from such a structure and study as a function of applied driving force and temperature how the boundary migrates. We find the migration of a faceted boundary can be described in terms of the flow of steps. The migration is dominated at lower driving force by the collective motion of the steps incorporated in the facet, and at higher driving forces by the step detachment from the terrace-facet junction and propagation of steps across the terraces. The velocity of steps on terraces is faster than their velocity when incorporated in the facet, and very much faster than the velocity of the facet profile itself, which is almost stationary. A simple kinetic Monte Carlo model matches the broad kinematic features revealed by the molecular dynamics. Since the mechanisms seem likely to be very general on kinked grain-boundary planes, the step-flow description is a promising approach to more quantitative modeling of general grain boundaries.

  14. Grain boundary effects in nanocrystalline diamond

    Czech Academy of Sciences Publication Activity Database

    Mareš, Jiří J.; Hubík, Pavel; Krištofik, Jozef; Nesládek, Miloš

    2008-01-01

    Roč. 205, č. 9 (2008), 2163-2168 ISSN 1862-6300 R&D Projects: GA ČR(CZ) GA202/06/0040 Institutional research plan: CEZ:AV0Z10100521 Keywords : diamond film * grain boundary * superconductivity * noise * ballistic transport Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.205, year: 2008

  15. Interactions between Dislocations and Grain Boundaries

    NARCIS (Netherlands)

    Soer, Wouter Anthon

    2006-01-01

    Dislocations (line defects) and grain boundaries (planar defects) are two types of lattice defects that are crucial to the deformation behavior of metals. Permanent deformation of a crystalline material is microscopically associated with the nucleation and propagation of dislocations, and extensive

  16. Structure of grain boundaries in hexagonal materials

    International Nuclear Information System (INIS)

    Sarrazit, F.

    1998-05-01

    The work presented in this thesis describes experimental and theoretical aspects associated with the structure of grain boundaries in hexagonal materials. It has been found useful to classify grain boundaries as low-angle, special or general on the basis of their structure. High-angle grain boundaries were investigated in tungsten carbide (WC) using conventional electron microscopy techniques, and three examples characteristic of the interfaces observed in this material were studied extensively. Three-dimensionally periodic patterns are proposed as plausible reference configurations, and the Burgers vectors of observed interfacial dislocations were predicted using a theory developed recently. The comparison of experimental observations with theoretical predictions proved to be difficult as contrast simulation techniques require further development for analysis to be completed confidently. Another part of this work involves the characterisation of high-angle grain boundaries in zinc oxide (ZnO) using circuit mapping. Two boundaries displayed structural features characteristic of the 'special' category, however, one boundary presented features which did not conform to this model. It is proposed that the latter observation shows a structural transition from the special to a more general type. Material fluxes involved in defect interactions were considered using the topological framework described in this work. A genera) expression was derived for the total flux arising which allows the behaviour of line-defects to be studied in complex interfacial processes. (author)

  17. Microstructure and composition of electromagnetically-characterized YBa2Cu3O7-δ grain boundaries

    International Nuclear Information System (INIS)

    Babcock, S.E.; Zhang, Na; Cai, Xue Yu; Larbalestier, D.C.; Gao, Yufei; Merkle, K.L.; Kaiser, D.L.

    1991-01-01

    The electrical character (flux-pinning, Josephson junction, or resistive) of the grain boundaries in approximately twenty flux-grown YBa 2 Cu 3 O 7-δ bicrystals was determined in previous studies. A selection of these same bicrystals now have been thinned for study by transmission and scanning transmission electron microscopy. High-spatial resolution imaging and analytical techniques reveal microstructural differences among these boundaries that are consistent with their diverse electrical characteristics. The observations offer preliminary insight into some of the feature that control the grain boundary superconducting properties and re-emphasize the very fine scale on which the grain boundary electrical character is determined. 11 refs., 6 figs

  18. Grain-boundary unzipping by oxidation in polycrystalline graphene

    Science.gov (United States)

    Alexandre, Simone; Lucio, Aline; Nunes, Ricardo

    2011-03-01

    The need for large-scale production of graphene will inevitably lead to synthesis of the polycrystalline material [1,2]. Understanding the chemical, mechanical, and electronic properties of grain boundaries in graphene polycrystals will be crucial for the development of graphene-based electronics. Oxidation of this material has been suggested to lead to graphene ribbons, by the oxygen-driven unzipping mechanism. A cooperative-strain mechanism, based on the formation of epoxy groups along lines of parallel bonds in the hexagons of graphene's honeycomb lattice, was proposed to explain the unzipping effect in bulk graphene In this work we employ ab initio calculations to study the oxidation of polycrystalline graphene by chemisorption of oxygen at the grain boundaries. Our results indicate that oxygen tends to segregate at the boundaries, and that the unzipping mechanism is also operative along the grain boundaries, despite the lack of the parallel bonds due to the presence of fivefold and sevenfold carbon rings along the boundary core. We acknowledge support from the Brazilian agencies: CNPq, Fapemig, and INCT-Materiais de Carbono.

  19. Grain-boundary engineering applied to grain growth in a high temperature material

    International Nuclear Information System (INIS)

    Huda, Z.

    1993-01-01

    Crystallography of grain boundaries are determined for a high temperature material, before and after grain growth processes, so as to study the induction of special properties useful for application in components of a gas-turbine engine. The philosophy of grain-boundary engineering is applied to grain growth in APK-6, a powder formed nickel-base superalloy so as to establish the possible structure/property relationships. The alloy in the as received condition is shown to possess a strong texture and contained coincident site lattices (CSL) boundaries with most boundaries having sigma values in the range of 3 > sigma > 25. A normal grain-growth heat treatment result in a good population of low angle grain boundaries, and drastically reduces the proportion of CSL boundaries. A strong [011] annealing texture is observed after an intermediate grain growth; most grain boundaries, here, tend to be high angle indicating a possibility of possessing special properties. (author)

  20. Grain boundary engineering of highly deformable ceramics

    International Nuclear Information System (INIS)

    Mecartney, M.L.

    2000-01-01

    Highly deformable ceramics can be created with the addition of intergranular silicate phases. These amorphous intergranular phases can assist in superplastic deformation by relieving stress concentrations and minimizing grain growth if the appropriate intergranular compositions are selected. Examples from 3Y-TZP and 8Y-CSZ ceramics are discussed. The grain boundary chemistry is analyzed by high resolution analytical TEM is found to have a strong influence on the cohesion of the grains both at high temperature and at room temperature. Intergranular phases with a high ionic character and containing large ions with a relatively weak bond strength appear to cause premature failure. In contrast, intergranular phases with a high degree of covalent character and similar or smaller ions than the ceramic and a high ionic bond strength are the best for grain boundary adhesion and prevention of both cavitation at high temperatures and intergranular fracture at room temperature

  1. Studies about diffusion through grain boundary

    International Nuclear Information System (INIS)

    Allevato, C.E.

    1983-01-01

    Samples with layers of gold-silver and silver-chromium were deposited in high vacuum (10 -5 -10 -6 Torr) on glass and sodium chloride substrates. After deposition, these films were annealed at different temperatures and analysed by Rutherford Backscattering, Auger Spesctroscopy and Transmission Electron Microscopy. A simulated convolution was done using a computer in order to evalute the precision of the particle detector employed in the backscattering. The concentration profiles used to determine the diffusion coefficient were obtained by Auger electron spectroscopy. This technique demanded a study of sputtering rate to convert time of sputtering in thickness. This rate was determined by two methods. Analyses of the samples of silver-chromium, heated up to 250 0 C, by transmission electron microscopy and Auger electron spectroscopy, indicated the presence of oxide in small isolated regions, as crystallites. Values of the diffusion coefficient and activation energy related to the diffusion through the volume and by the grain boundary were determined by Suzuoka's method. The system Ag/Cr, due to its high grain boundary density, led to an increase of the diffusion coefficient so that this coefficient and the activation energy were obtained only from the grain boundary. (Author) [pt

  2. Properties of the quantum Hall effect of the two-dimensional electron gas in the n-inversion layer of InSb grain boundaries under high hydrostatic pressure

    International Nuclear Information System (INIS)

    Kraak, W.; Nachtwei, G.; Herrmann, R.; Glinski, M.

    1988-01-01

    The magnetotransport properties of the two-dimensional electron gas (2DEG) confined at the interface of the grain boundary in p-type InSb bicrystals are investigated. Under high hydrostatic pressures and in high magnetic fields (B > 5 T) the integral quantum Hall regime is reached, where the Hall resistance ρ xy is quantized to h/e 2 j (j is the number of filled Landau levels of the 2DEG). In this high field regime detailed measurements are given of the resistivity ρ xx and the Hall resistance ρ xy as function of temperature T and current density j x . An unexpected high accuracy of the Hall resistance ρ xy at magnetic field values close to a fully occupied Landau level is found, despite the high value of the diagonal resistivity ρ xx . At high current densities j x in the quantum Hall regime (j = 1) a sudden breakdown of the quantized resistance value associated with a jump-like switching to the next lower quantized value h/2e 2 is observed. A simple macroscopic picture is proposed to account for these novel transport properties associated with the quantum Hall effect. (author)

  3. Data on the effect of homogenization heat treatments on the cast structure and tensile properties of alloy 718Plus in the presence of grain-boundary elements.

    Science.gov (United States)

    Hosseini, Seyed Ali; Madar, Karim Zangeneh; Abbasi, Seyed Mehdi

    2017-08-01

    The segregation of the elements during solidification and the direct formation of destructive phases such as Laves from the liquid, result in in-homogeneity of the cast structure and degradation of mechanical properties. Homogenization heat treatment is one of the ways to eliminate destructive Laves from the cast structure of superalloys such as 718Plus. The collected data presents the effect of homogenization treatment conditions on the cast structure, hardness, and tensile properties of the alloy 718Plus in the presence of boron and zirconium additives. For this purpose, five alloys with different contents of boron and zirconium were cast by VIM/VAR process and then were homogenized at various conditions. The microstructural investigation by OM and SEM and phase analysis by XRD were done and then hardness and tensile tests were performed on the homogenized alloys.

  4. Microstructure of Josephson junctions: Effect on supercurrent transport in YBCO grain boundary and barrier layer junctions

    International Nuclear Information System (INIS)

    Merkle, K.L.; Huang, Y.

    1998-01-01

    The electric transport of high-temperature superconductors, such as YBa 2 Cu 3 O 7-x (YBCO), can be strongly restricted by the presence of high-angle grain boundaries (GB). This weak-link behavior is governed by the macroscopic GB geometry and the microscopic grain boundary structure and composition at the atomic level. Whereas grain boundaries present a considerable impediment to high current applications of high T c materials, there is considerable commercial interest in exploiting the weak-link-nature of grain boundaries for the design of microelectronic devices, such as superconducting quantum interference devices (SQUIDs). The Josephson junctions which form the basis of this technology can also be formed by introducing artificial barriers into the superconductor. The authors have examined both types of Josephson junctions by EM techniques in an effort to understand the connection between microstructure/chemistry and electrical transport properties. This knowledge is a valuable resource for the design and production of improved devices

  5. Measurement and modeling of radiation-induced grain boundary grain boundary segregation in stainless steels

    International Nuclear Information System (INIS)

    Bruemmer, S.M.; Charlot, L.A.; Simonen, E.P.

    1995-08-01

    Grain boundary radiation-induced segregation (RIS) in Fe-Ni-Cr stainless alloys has been measured and modelled as a function of irradiation temperature and dose. Heavy-ion irradiation was used to produce damage levels from 1 to 20 displacements per atom (dpa) at temperatures from 175 to 550 degrees C. Measured Fe, Ni, and Cr segregation increased sharply with irradiation dose (from 0 to 5 dpa) and temperature (from 175 to about 350 degrees C). However, grain boundary concentrations did not change significantly as dose or temperatures were further increased. Impurity segregation (Si and P) was also measured, but only Si enrichment appeared to be radiation-induced. Grain boundary Si levels peaked at an intermediate temperature of ∼325 degrees C reaching levels of ∼8 at. %. Equilibrium segregation of P was measured in the high-P alloys, but interfacial concentration did not increase with irradiation exposure. Examination of reported RIS in neutron-irradiated stainless steels revealed similar effects of irradiation dose on grain boundary compositional changes for both major alloying and impurity element's. The Inverse Kirkendall model accurately predicted major alloying element RIS in ion- and neutron-irradiated alloys over the wide range of temperature and dose conditions. In addition, preliminary calculations indicate that the Johnson-Lam model can reasonably estimate grain boundary Si enrichment if back diffusion is enhanced

  6. Large Tc depression at low angle [100] tilt grain boundaries in bulk Bi2Sr2CaCu2O8+δ bicrystals

    International Nuclear Information System (INIS)

    Li, Q.; Tsay, Y.N.; Zhu, Y.; Suenaga, M.; Gu, G.D.; Koshizuka, N.

    1997-01-01

    Large depression of T c at 7 degree [100] tilt grain boundaries was observed in bulk Bi 2 Sr 2 CaCu 2 O 8+δ (Bi2212) bicrystals by measuring the zero-field electrical transport properties of the grain boundaries and the constituent single crystals over an extended range of currents and voltages. The T c -depressed region was determined to be around 20 nm, comparable to the width of the strain field associated with the observed array of grain-boundary dislocations. Superconducting coupling of the grain boundaries increases sharply as temperature decreases below the grain-boundary T c congruent 68 K. copyright 1997 American Institute of Physics

  7. The electrical properties of indium oxide thin films. In-situ Hall effect measurements to investigate the influence of point defects and grain boundaries; Die elektrischen Eigenschaften von Indiumoxid-Duennschichten. In-situ Hall-Effekt-Messungen zur Aufklaerung des Einflusses von Punktdefekten und Korngrenzen

    Energy Technology Data Exchange (ETDEWEB)

    Frischbier, Mareike

    2015-08-15

    Despite the wide application of indium oxide as transparent conducting material, basic mechanisms of its high conductivity are not understood yet. However, indium is scarce and the development of alternative materials for indium oxide is necessary. This requires a detailed understanding of the conductivity mechanisms. The electrical conductivity of undoped and doped indium oxide is given by defects. Thus, the influence of point defects and grain boundaries in sputtered indium oxide thin films is investigated here. This dissertation contributes to a more profound understanding of the conductivity mechanisms of indium oxide: grain boundary scattering is identified as the most important limiting scattering mechanism and the influence of doping elements on this property is shown. Dominant point defects in oxide materials are commonly investigated in literature by conductivity relaxation measurements depending on oxygen partial pressure. Usually, carrier mobility is assumed to be constant when analysing the results. However, this assumption is incorrect and can lead to a misinterpretation of data. Therefore, relaxation measurements are conducted as part of this dissertation to directly measure charge carrier concentration and mobility for the first time. For this purpose, a new experimental setup has been developed which enables measuring the Hall effect in-situ depending on oxygen partial pressure, temperature and total pressure. Relaxation measurements are conducted as part of this dissertation to show that charge carrier mobility is not constant, but strongly depends on carrier concentration. Further measurements verify that the scattering of charge carriers at grain boundaries is one main reason. In addition, the influence of deposition parameters of the sputter deposition process and doping (dopant element and concentration) on carrier concentration and mobility at room temperature is studied. The experimental results show that the doping elements influence both

  8. UHV-cluster-tool for fabrication of thin film structures and transport- and noise properties of YBa2Cu3O7-δ grain boundary-SQUIDs

    International Nuclear Information System (INIS)

    Back, Christoph

    2007-01-01

    A UHV-thin-film-deposition system for the fabrication of thin film structures of metals and oxides was designed and optimized. For oxide materials, Pulsed Laser Deposition (PLD) was implemented. Epitaxial thin film growth can be analyzed during the PLD process by high-pressure RHEED (Reflection High-Energy Electron Diffraction). Furthermore layer-by-layer growth can be triggered by Pulsed Laser Intervall Deposition (PLiD). Heteroepitaxial multilayers can be fabricated automatically. Metal thin films can be grown by planar magnetron sputtering and by electron beam evaporation. Furthermore the system contains an rf-plasma source for surface cleaning and Ion Beam Etching (IBE). The three different deposition techniques are located in separate vacuum chambers which are connected by a central handling chamber allowing to combine all these processes in-situ. Furthermore superconducting quantum interference devices (SQUIDs) were fabricated out of epitaxially grown high-temperature superconducting YBa 2 Cu 3 O 7 -films on bicrystals. The SQUIDs were structured using a combined process of ion milling and chemical wet etching. By this combined etching process, edge signals that appear during imaging of flux quanta by low temperature scanning microscopy can be avoided. The transport- and noise properties of the SQUIDs were investigated. (orig.)

  9. Electrical characterization of grain boundaries of CZTS thin films using conductive atomic force microscopy techniques

    Energy Technology Data Exchange (ETDEWEB)

    Muhunthan, N.; Singh, Om Pal [Compound Semiconductor Solar Cell, Physics of Energy Harvesting Division, New Delhi 110012 (India); Toutam, Vijaykumar, E-mail: toutamvk@nplindia.org [Quantum Phenomena and Applications Division, CSIR-National Physical Laboratory, Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Singh, V.N., E-mail: singhvn@nplindia.org [Compound Semiconductor Solar Cell, Physics of Energy Harvesting Division, New Delhi 110012 (India)

    2015-10-15

    Graphical abstract: Experimental setup for conducting AFM (C-AFM). - Highlights: • Cu{sub 2}ZnSnS{sub 4} (CZTS) thin film was grown by reactive co-sputtering. • The electronic properties were probed using conducting atomic force microscope, scanning Kelvin probe microscopy and scanning capacitance microscopy. • C-AFM current flow mainly through grain boundaries rather than grain interiors. • SKPM indicated higher potential along the GBs compared to grain interiors. • The SCM explains that charge separation takes place at the interface of grain and grain boundary. - Abstract: Electrical characterization of grain boundaries (GB) of Cu-deficient CZTS (Copper Zinc Tin Sulfide) thin films was done using atomic force microscopic (AFM) techniques like Conductive atomic force microscopy (CAFM), Kelvin probe force microscopy (KPFM) and scanning capacitance microscopy (SCM). Absorbance spectroscopy was done for optical band gap calculations and Raman, XRD and EDS for structural and compositional characterization. Hall measurements were done for estimation of carrier mobility. CAFM and KPFM measurements showed that the currents flow mainly through grain boundaries (GB) rather than grain interiors. SCM results showed that charge separation mainly occurs at the interface of grain and grain boundaries and not all along the grain boundaries.

  10. Imaging of magnetic flux states in YBa2Cu3O7-δ grain boundary junctions

    International Nuclear Information System (INIS)

    Mayer, B.; Shen, Y.; Vase, P.

    1993-01-01

    The weak link behavior of grain boundaries in the high temperature superconductors has been studied intensively during the last years. On the one hand the weak link nature of the grain boundaries is responsible for the disappointingly low critical current densities in polycrystalline materials. However, on the other hand it offers the possibility to fabricate Josephson elements required for microelectronic applications of the cuprate superconductors. Although various types of artificially generated, so-called engineered grain boundary Josephson junctions (GBJs) have been fabricated and characterized with respect to their structural and electrical properties there are still open questions concerning the weak link nature of high-T c GBJs. As a consequence of the weak link nature the supercurrent density of the GBJs should be spatially modulated, if magnetic flux is coupled into the grain boundary by a magnetic field applied parallel to the grain boundary plane. We report on direct measurements of the spatially modulated supercurrent density in YBa 2 Cu 3 O 7-δ bicrystal GBJs using Low Temperature Scanning Electron Microscopy (LTSEM). The LTSEM images directly show the spatial oscillation of the supercurrent density J s along the grain boundary with a resolution of about 1 μm. Varying the applied magnetic field different magnetic flux states containing up to 10 Josephson vortices could be observed. (orig.)

  11. Structure and transport at grain boundaries in polycrystalline olivine: An atomic-scale perspective

    Science.gov (United States)

    Mantisi, Boris; Sator, Nicolas; Guillot, Bertrand

    2017-12-01

    Structure and transport properties at grain boundaries in polycrystalline olivine have been investigated at the atomic scale by molecular dynamics simulation (MD) using an empirical ionocovalent interaction potential. On the time scale of the simulation (a few tens of nanoseconds for a system size of ∼650,000 atoms) grain boundaries and grain interior were identified by mapping the atomic displacements along the simulation run. In the investigated temperature range (1300-1700 K) the mean thickness of the grain boundary phase is evaluated between 0.5 and 2 nm, a value which depends on temperature and grain size. The structure of the grain boundary phase is found to be disordered (amorphous-like) and is different from the one exhibited by the supercooled liquid. The self-diffusion coefficients of major elements in the intergranular region range from ∼10-13 to 10-10 m2/s between 1300 and 1700 K (with DSigb Kubo relation expressing the viscosity as function of the stress tensor time correlation function. In spite of a slow convergence of the calculation by MD, the grain boundary viscosity was estimated about ∼105 Pa s at 1500 K, a value in agreement with high-temperature viscoelastic relaxation data. An interesting information gained from MD is that sliding at grain boundaries is essentially controlled by the internal friction between the intergranular phase and the grain edges.

  12. Physical and optical properties of size-selective CdTe nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Fok, Alice [Department of Chemistry, The City College of New York, CUNY New York, NY 10031 (United States); Morales, Jorge [Department of Biology, City College of New York, CUNY New York, NY 10031 (United States); Sohel, Mohammad [Natural Sciences Department, Hostos College, CUNY Bronx, NY 10451 (United States)

    2010-06-15

    Physical and optical properties of colloidal cadmium telluride nanocrystals (CdTe NCs) were investigated. The CdTe NCs were synthesized by reacting elemental tellurium dissolved in tributylphosphine with a mixture of cadmium oxide, octadecene, and oleic acid. These NCs, which were characterized by transmission electron microscopy (TEM) are spherical and ranged from 5 to 7 nm in diameter. The identity of the compound post-synthesis was confirmed by X-Ray diffraction (XRD) patterns. UV-Vis and photoluminescence (PL) properties as grown and pure CdTe samples were investigated. Bright excitonic photoluminescence emission was observed (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  13. CdTe Quantum Dots Embedded in Multidentate Biopolymer Based on Salep: Characterization and Optical Properties

    Directory of Open Access Journals (Sweden)

    Ghasem Rezanejade Bardajee

    2013-01-01

    Full Text Available This paper describes a novel method for surface modification of water soluble CdTe quantum dots (QDs by using poly(acrylic acid grafted onto salep (salep-g-PAA as a biopolymer. As-prepared CdTe-salep-g-PAA QDs were characterized by Fourier transform infrared (FT-IR spectrum, thermogravimetric (TG analysis, and transmission electron microscopy (TEM. The absorption and fluorescence emission spectra were measured to investigate the effect of salep-g-PAA biopolymer on the optical properties of CdTe QDs. The results showed that the optical properties of CdTe QDs were significantly enhanced by using salep-g-PAA-based biopolymer.

  14. Grain boundaries in Ni3Al. 2

    International Nuclear Information System (INIS)

    Kung, H.; Sass, S.L.

    1992-01-01

    This paper discusses the dislocation structure of small angle tilt and twist boundaries in ordered Ni 3 Al, with and without boron, investigated using transmission electron microscopy. Dislocation with Burgers vectors that correspond to anti-phase boundary (APB)-coupled superpartials were found in small angle twist boundaries in both boron-free and boron-doped Ni 3 Al, and a small angle tilt boundary in boron-doped Ni 3 Al. The boundary structures are in agreement with theoretical models proposed by Marcinkowski and co-workers. The APB energy determined from the dissociation of the grain boundary dislocations was lower than values reported for isolated APBs in Ni 3 Al. For small angle twist boundaries the presence of boron reduced the APB energy at the interface until it approached zero. This is consistent with the structure of these boundaries containing small regions of increased compositional disorder in the first atomic plane next to the interface

  15. Grain boundary cavitation under reversed constant stress

    International Nuclear Information System (INIS)

    Hales, R.

    1978-06-01

    The growth of grain boundary cavities by diffusion processes has been examined for cyclic stresses. It is found that the time required to grow a void by a predetermined amount (tsub(t)) is always longer than the time required to shrink the same defect to its original size (tsub(c)) under reversed stress. The ratio tsub(c)/tsub(t) is a function of the magnitude of the applied stress and tensile hold time. Similar calculations have been performed for gas filled bubbles. Similar results to those for voids are found at long hold times, but a significantly different ratio of tsub(c)/tsub(t) is obtained at short times. (author)

  16. Bandgap tunability at single-layer molybdenum disulphide grain boundaries

    KAUST Repository

    Huang, Yu Li

    2015-02-17

    Two-dimensional transition metal dichalcogenides have emerged as a new class of semiconductor materials with novel electronic and optical properties of interest to future nanoelectronics technology. Single-layer molybdenum disulphide, which represents a prototype two-dimensional transition metal dichalcogenide, has an electronic bandgap that increases with decreasing layer thickness. Using high-resolution scanning tunnelling microscopy and spectroscopy, we measure the apparent quasiparticle energy gap to be 2.40±0.05 eV for single-layer, 2.10±0.05 eV for bilayer and 1.75±0.05 eV for trilayer molybdenum disulphide, which were directly grown on a graphite substrate by chemical vapour deposition method. More interestingly, we report an unexpected bandgap tunability (as large as 0.85±0.05 eV) with distance from the grain boundary in single-layer molybdenum disulphide, which also depends on the grain misorientation angle. This work opens up new possibilities for flexible electronic and optoelectronic devices with tunable bandgaps that utilize both the control of two-dimensional layer thickness and the grain boundary engineering.

  17. Observing grain boundaries in CVD-grown monolayer transition metal dichalcogenides

    KAUST Repository

    Ly, Thuchue

    2014-11-25

    Two-dimensional monolayer transition metal dichalcogenides (TMdCs), driven by graphene science, revisit optical and electronic properties, which are markedly different from bulk characteristics. These properties are easily modified due to accessibility of all the atoms viable to ambient gases, and therefore, there is no guarantee that impurities and defects such as vacancies, grain boundaries, and wrinkles behave as those of ideal bulk. On the other hand, this could be advantageous in engineering such defects. Here, we report a method of observing grain boundary distribution of monolayer TMdCs by a selective oxidation. This was implemented by exposing directly the TMdC layer grown on sapphire without transfer to ultraviolet light irradiation under moisture-rich conditions. The generated oxygen and hydroxyl radicals selectively functionalized defective grain boundaries in TMdCs to provoke morphological changes at the boundary, where the grain boundary distribution was observed by atomic force microscopy and scanning electron microscopy. This paves the way toward the investigation of transport properties engineered by defects and grain boundaries. (Figure Presented).

  18. Charging effect at grain boundaries of MoS2

    Science.gov (United States)

    Yan, Chenhui; Dong, Xi; Li, Connie H.; Li, Lian

    2018-05-01

    Grain boundaries (GBs) are inherent extended defects in chemical vapor deposited (CVD) transition metal dichalcogenide (TMD) films. Characterization of the atomic structure and electronic properties of these GBs is crucial for understanding and controlling the properties of TMDs via defect engineering. Here, we report the atomic and electronic structure of GBs in CVD grown MoS2 on epitaxial graphene/SiC(0001). Using scanning tunneling microscopy/spectroscopy, we find that GBs mostly consist of arrays of dislocation cores, where the presence of mid-gap states shifts both conduction and valence band edges by up to 1 eV. Our findings demonstrate the first charging effect near GBs in CVD grown MoS2, providing insights into the significant impact GBs can have on materials properties.

  19. Microstructural, optical and electrical properties of Cl-doped CdTe single crystals

    Directory of Open Access Journals (Sweden)

    Choi Hyojeong

    2016-09-01

    Full Text Available Microstructural, optical and electrical properties of Cl-doped CdTe crystals grown by the low pressure Bridgman (LPB method were investigated for four different doping concentrations (unintentionally doped, 4.97 × 1019 cm−3, 9.94 × 1019 cm−3 and 1.99 × 1020 cm−3 and three different locations within the ingots (namely, samples from top, middle and bottom positions in the order of the distance from the tip of the ingot. It was shown that Cl dopant suppressed the unwanted secondary (5 1 1 crystalline orientation. Also, the average size and surface coverage of Te inclusions decreased with an increase in Cl doping concentration. Spectroscopic ellipsometry measurements showed that the optical quality of the Cl-doped CdTe single crystals was enhanced. The resistivity of the CdTe sample doped with Cl at the 1.99 × 1020 cm−3 was above 1010 Ω.cm.

  20. Mathematical simulation of point defect interaction with grain boundaries

    International Nuclear Information System (INIS)

    Bojko, V.S.

    1987-01-01

    Published works, where the interaction of point defects and grain boundaries was studied by mathematical simulation methods, have been analysed. Energetics of the vacancy formation both in nuclei of large-angle special grain boundaries and in lattice regions adjoining them has been considered. The data obtained permit to explain specific features of grain-boundary diffusion processes. Results of mathematical simulation of the interaction of impurity atoms and boundaries have been considered. Specific features of the helium atom interaction with large-angle grain boundaries are analysed as well

  1. Three dimensional grain boundary modeling in polycrystalline plasticity

    Science.gov (United States)

    Yalçinkaya, Tuncay; Özdemir, Izzet; Fırat, Ali Osman

    2018-05-01

    At grain scale, polycrystalline materials develop heterogeneous plastic deformation fields, localizations and stress concentrations due to variation of grain orientations, geometries and defects. Development of inter-granular stresses due to misorientation are crucial for a range of grain boundary (GB) related failure mechanisms, such as stress corrosion cracking (SCC) and fatigue cracking. Local crystal plasticity finite element modelling of polycrystalline metals at micron scale results in stress jumps at the grain boundaries. Moreover, the concepts such as the transmission of dislocations between grains and strength of the grain boundaries are not included in the modelling. The higher order strain gradient crystal plasticity modelling approaches offer the possibility of defining grain boundary conditions. However, these conditions are mostly not dependent on misorientation of grains and can define only extreme cases. For a proper definition of grain boundary behavior in plasticity, a model for grain boundary behavior should be incorporated into the plasticity framework. In this context, a particular grain boundary model ([l]) is incorporated into a strain gradient crystal plasticity framework ([2]). In a 3-D setting, both bulk and grain boundary models are implemented as user-defined elements in Abaqus. The strain gradient crystal plasticity model works in the bulk elements and considers displacements and plastic slips as degree of freedoms. Interface elements model the plastic slip behavior, yet they do not possess any kind of mechanical cohesive behavior. The physical aspects of grain boundaries and the performance of the model are addressed through numerical examples.

  2. Photoluminescence properties of a novel conjugate of water-soluble CdTe quantum dots to guanine

    Energy Technology Data Exchange (ETDEWEB)

    Feng Xuejiao [North-East Normal University, Changchun 130024 (China); Shang, Qingkun, E-mail: shangqk995@nenu.edu.c [North-East Normal University, Changchun 130024 (China); Liu Hongjian [Relia Diagnostic Systems, Burlingame, CA 94010 (United States); Wang Wenlan; Wang Zhidan; Liu Junyu [North-East Normal University, Changchun 130024 (China)

    2010-04-15

    A novel conjugate of water-soluble CdTe quantum dots to a small biomolecule guanine has been obtained in aqueous phase. The photoluminescence property and the stability of the conjugate increased comparing to CdTe QDs. The interaction between CdTe QDs and guanine was studied by TEM, fluorescence microscope and photoluminescence (PL), IR, UV-Vis spectra. The effects of reflux time, pH value, ionic strength, and the ratio of CdTe QDs to guanine on the photoluminescence properties of conjugate were investigated in detail. The results show that guanine has a great influence on both the photoluminescence property and stability of thioglycolic acid-stabilized CdTe QDs. The formation of coordination and hydrogen bond between guanine molecules and CdTe including thioglycolic acid on its surface may effectively enhance the PL intensity and stability of CdTe QDs. The maximum PL intensity of the conjugate was obtained on the condition with lower ionic strength, less than 30 min reflux time, neutral pH value and 6/1 as molar ratio of guanine to CdTe.

  3. Importance of low-angle grain boundaries in YBa2Cu3O7-δ coated conductors

    International Nuclear Information System (INIS)

    Durrell, J H; Rutter, N A

    2009-01-01

    Over the past ten years the perception of grain boundaries in YBa 2 Cu 3 O 7-δ conductors has changed greatly. They are now not a problem to be eliminated, but an inevitable and potentially favourable part of the material. This change has arisen as a consequence of new manufacturing techniques which result in excellent grain alignment, reducing the spread of grain boundary misorientation angles. At the same time there is considerable recent evidence which indicates that the variation of properties of grain boundaries with mismatch angle is more complex than a simple exponential decrease in critical current. This is due to the fact that low-angle grain boundaries represent a qualitatively different system to high-angle boundaries. The time is therefore right for a targeted review of research into low-angle YBa 2 Cu 3 O 7-δ grain boundaries. This article does not purport to be a comprehensive review of the physics of grain boundaries as found in YBa 2 Cu 3 O 7-δ in general; for a broader overview we would recommend that the reader consult the comprehensive review of Hilgenkamp and Mannhart (2002 Rev. Mod. Phys. 74 485). The purpose of this article is to review the origin and properties of the low-angle grain boundaries found in YBa 2 Cu 3 O 7-δ coated conductors both individually and as a collective system. (topical review)

  4. AES/STEM grain boundary analysis of stabilized zirconia ceramics

    NARCIS (Netherlands)

    Winnubst, Aloysius J.A.; Kroot, P.J.M.; Burggraaf, A.J.

    1983-01-01

    Semiquantitative Auger Electron Spectroscopy (AES) on pure monophasic (ZrO2)0.83(YO1.5)0.17 was used to determine the chemical composition of the grain boundaries. Grain boundary enrichment with Y was observed with an enrichment factor of about 1.5. The difference in activation energy of the ionic

  5. Hydrothermal synthesis of thiol-capped CdTe nanoparticles and their optical properties.

    Science.gov (United States)

    Bu, Hang-Beom; Kikunaga, Hayato; Shimura, Kunio; Takahasi, Kohji; Taniguchi, Taichi; Kim, DaeGwi

    2013-02-28

    Water soluble nanoparticles (NPs) with a high emission property were synthesized via hydrothermal routes. In this report, we chose thiol ligand N-acetyl-L-cysteine as the ideal stabilizer and have successfully employed it to synthesize readily size-controllable CdTe NPs in a reaction of only one step. Hydrothermal synthesis of CdTe NPs has been carried out in neutral or basic conditions so far. We found out that the pH value of precursor solutions plays an important role in the uniformity of the particle size. Actually, high quality CdTe NPs were synthesized under mild acidic conditions of pH 5. The resultant NPs indicated good visible light-emitting properties and stability. Further, the experimental results showed that the reaction temperature influenced significantly the growth rate and the maximum size of the NPs. The CdTe NPs with a high photoluminescence quantum yield (the highest value: 57%) and narrower half width at half maximum (the narrowest value: 33 nm) were attained in very short time, within 40 minutes, reaching diameters of 2.3 to 4.3 nm. The PL intensity was increased with an increase in the reaction time, reflecting the suppression of nonradiative recombination processes. Furthermore, the formation of CdTe/CdS core-shell structures was discussed from the viewpoint of PL dynamics and X-ray diffraction studies.

  6. Grain boundary microchemistry and metallurgical characterization of Eurofer'97 after simulated service conditions

    International Nuclear Information System (INIS)

    Fernandez, P.; Garcia-Mazario, M.; Lancha, A.M.; Lapena, J.

    2004-01-01

    The aim of this paper is to describe the microstructural investigations, the mechanical properties (hardness, tensile and charpy) and the grain boundary microchemistry studied by Auger electron spectroscopy (AES), of the Eurofer'97 steel aged in the range of temperatures from 400 to 600 deg. C up to 10,000 h. After these thermal aging treatments the steel showed a high microstructural stability, and similar values of hardness, ultimate tensile strength and 0.2% proof stress regardless of the material condition. A slight DBTT increase was observed in the material aged at 600 deg. C for 5000 and 10,000 h. The Auger results showed chromium enrichment at grain boundaries in all material conditions. In addition, phosphorus was detected at the grain boundaries after the aging treatments at 500 deg. C

  7. Experimental approaches for probing interfaces and grain boundaries

    International Nuclear Information System (INIS)

    Barrera, E.V.; Marcus, H.L.

    1990-01-01

    This paper focuses its attention on several research efforts performed by the authors and colleagues whose primary aim is probing interfacial and grain boundary properties. The first investigations described pertain to impurity segregation induced embrittlement which were modeled using thermodynamic considerations and were characterized by fracture testing using Auger electron spectroscopy (AES). Localized interface chemical characterization is essential in this research. The second investigation focuses on interface/impurity interaction determination. Extended X-Ray Absorption Fine Structure (EXAFS), a structure characterization tool, was used to determine the local environment of impurities in metal-impurity-metal laminate composites, where the impurities were in monolayer to submonolayer interface concentrations. The third study pertains to the interface fracture in metal-matrix (metal/metal oxide/graphite) composites where a correlation was made between electronic states and fracture path

  8. Effect of grain boundary phase on the magnetization reversal process of nanocrystalline magnet using large-scale micromagnetic simulation

    Directory of Open Access Journals (Sweden)

    Hiroshi Tsukahara

    2018-05-01

    Full Text Available We investigated the effects of grain boundary phases on magnetization reversal in permanent magnets by performing large-scale micromagnetic simulations based on Landau–Lifshitz–Gilbert equation under a periodic boundary. We considered planar grain boundary phases parallel and perpendicular to an easy axis of the permanent magnet and assumed the saturation magnetization and exchange stiffness constant of the grain boundary phase to be 10% and 1%, respectively, for Nd2Fe14B grains. The grain boundary phase parallel to the easy axis effectively inhibits propagation of magnetization reversal. In contrast, the domain wall moves across the grain boundary perpendicular to the easy axis. These properties of the domain wall motion are explained by dipole interaction, which stabilizes the antiparallel magnetic configuration in the direction perpendicular to the magnetization orientation. On the other hand, the magnetization is aligned in the same direction by the dipole interaction parallel to the magnetization orientation. This anisotropy of the effect of the grain boundary phase shows that improvement of the grain boundary phase perpendicular to the easy axis effectively enhances the coercivity of permanent magnets.

  9. The effect of grain boundary chemistry on the slip transmission process through grain boundaries in Ni3Al

    International Nuclear Information System (INIS)

    Robertson, I.M.; Lee, T.C.; Subramanian, R.; Birnbaum, H.K.

    1992-01-01

    This paper reports on the conditions established in disordered FCC systems for predicting the slip system that will be activated by a grain boundary to relieve a local stress concentration that have been applied to the ordered FCC alloy Ni 3 Al. The slip transfer behavior in hypo-stoichiometric Ni 3 Al with (0.2 at. %B) and without boron was directly observed by performing the deformation experiments in situ in the transmission electron microscope. In the boron-free and boron-doped alloys, lattice dislocations were incorporated in the grain boundary, but did not show evidence of dissociation to grain boundary dislocations or of movement in the grain boundary plane. The stress concentration associated with the dislocation pileup at the grain boundary are relieved by the emission of dislocations from the grain boundary in the boron-doped alloy. The slip system initiated in the adjoining grain obeyed the conditions established for disordered FCC systems. In the boron-free alloy, the primary stress relief mechanism was grain-boundary cracking, although dislocation emission from the grain boundary also occurred and accompanied intergranular crack advance

  10. Controlling the opto-electronic properties of nc-SiOx:H films by promotion of 〈220〉 orientation in the growth of ultra-nanocrystallites at the grain boundary

    Science.gov (United States)

    Das, Debajyoti; Samanta, Subhashis

    2018-01-01

    A systematic development of undoped nc-SiOx:H thin films from (SiH4 + CO2) plasma diluted by a combination of H2 and He has been investigated through structural, optical and electrical characterization and correlation. Gradual inclusion of O into a highly crystalline silicon network progressively produces a two-phase structure where Si-nanocrystals (Si-nc) are embedded into the a-SiOx:H matrix. However, at the intermediate grain boundary region the growth of ultra-nanocrystallites controls the effectiveness of the material. The ultra-nanocrystallites are the part and portion of crystallinity accommodating the dominant fraction of thermodynamically preferred 〈220〉 crystallographic orientation, most favourable for stacked layer device performance. Atomic H plays a dominant role in maintaining an improved nanocrystalliny in the network even during O inclusion, while He in its excited state (He*) maintains a good energy balance at the grain boundary and produces a significant fraction of ultra-nanocrystalline component which has been demonstrated to organize the energetically favourable 〈220〉 crystallographic orientation in the network. The nc-SiOx:H films, maintaining proportionally good electrical conductivity over an wide range of optical band gap, remarkably low microstructure factor and simultaneous high crystalline volume fraction dominantly populated by ultra-nanocrystallites of 〈220〉 crystallographic orientation mostly at the grain boundary, have been obtained in technologically most popular 13.56 MHz PECVD SiH4 plasma even at a low substrate temperature ∼250 °C, convenient for device fabrication.

  11. Localized electronic states at grain boundaries on the surface of graphene and graphite

    DEFF Research Database (Denmark)

    Luican-Mayer, Adina; Barrios-Vargas, Jose E.; Falkenberg, Jesper Toft

    2016-01-01

    ecent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. Understanding how the polycrystalline morp...

  12. Interactions of impurities with a moving grain boundary

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, C L [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA)

    1975-01-01

    Most theories developed to explain interaction of impurities with a moving grain boundary involve a uniform excess impurity concentration distributed along a planar grain boundary. As boundary velocity increases, the excess impurities exert a net drag force on the boundary until a level is reached whereat the drag force no longer can balance the driving force and breakaway of the boundary from these impurities occurs. In this investigation, assumptions of a uniform lateral impurity profile and a planar grain boundary shape are relaxed by allowing both forward and lateral diffusion of impurities in the vicinity of a grain boundary. It is found that the two usual regions (drag of impurities by, and breakaway of a planar grain boundary) are separated by an extensive region wherein a uniform lateral impurity profile and a planar grain boundary shape are unstable. It is suspected that, in this unstable region, grain boundaries assume a spectrum of more complex morphologies and that elucidation of these morphologies can provide the first definitive description of the breakaway process and insight to more complex phenomena such as solid-solution strengthening, grain growth and secondary recrystallization.

  13. Towards realistic molecular dynamics simulations of grain boundary mobility

    International Nuclear Information System (INIS)

    Zhou, J.; Mohles, V.

    2011-01-01

    In order to investigate grain boundary migration by molecular dynamics (MD) simulations a new approach involving a crystal orientation-dependent driving force has been developed by imposing an appropriate driving force on grain boundary atoms and enlarging the effective range of driving force. The new approach has been validated by the work of the driving force associated with the motion of grain boundaries. With the new approach the relation between boundary migration velocity and driving force is found to be nonlinear, as was expected from rate theory for large driving forces applied in MD simulations. By evaluating grain boundary mobility nonlinearly for a set of symmetrical tilt boundaries in aluminum at high temperature, high-angle grain boundaries were shown to move much faster than low-angle grain boundaries. This agrees well with experimental findings for recrystallization and grain growth. In comparison with the available data the simulated mobility of a 38.21 o Σ7 boundary was found to be significantly lower than other MD simulation results and comparable with the experimental values. Furthermore, the average volume involved during atomic jumps for boundary migration is determined in MD simulations for the first time. The large magnitude of the volume indicates that grain boundary migration is accomplished by the correlated motion of atom groups.

  14. The interactions of radiation damage with grain boundaries

    International Nuclear Information System (INIS)

    King, A.H.

    1979-01-01

    This thesis reports a theoretical and experimental study of the fundamental effects giving rise to zones adjacent to grain boundaries which are denuded of irradiation-induced damage. The results, however, have significance in the wider field of point-defect absorption (and emission) by grain boundaries. Particular emphasis has been laid upon correlating the point-defect sink behaviour of grain boundaries with their structures and to this end, grain boundaries with periodically repeating structures have been chosen for study. The hypotheses that point-defect absorption is achieved by the climb of grain boundary dislocation spirals, loops and structural arrays have been investigated and firm evidence has been found to support the two latter mechanisms in specific cases. Loops, in particular, have been found to grow only on coherent twin boundary planes. Chapter two of the thesis investigates the crystallographic nature of the possible reactions of point-defects with periodic boundaries and demonstrates that effects such as grain boundary migration and grain translations may be associated with point-defect absorption. Chapter three presents a theoretical study of the effects of elastic interactions between point-defects and grain boundary dislocations and gives predictions of sink strength and bias of a grain boundary as a function of its structure. Chapter four consists of experimental examples of grain boundaries observed during and after irradiation. Chapter five discusses the results of chapters two, three and four considering their implications for the various hypotheses and presents the conclusions of the thesis and some suggestions for further work. (author)

  15. Disintegration of the net-shaped grain-boundary phase by multi-directional forging and its influence on the microstructure and properties of Cu-Ni-Si alloy

    Science.gov (United States)

    Zhang, Jinlong; Lu, Zhenlin; Zhao, Yuntao; Jia, Lei; Xie, Hui; Tao, Shiping

    2017-09-01

    Cu-Ni-Si alloys with 90% Cu content and Ni to Si ratios of 5:1 were fabricated by fusion casting, and severe plastic deformation of the Cu-Ni-Si alloy was carried out by multi-direction forging (MDF). The results showed that the as-cast and homogenized Cu-Ni-Si alloys consisted of three phases, namely the matrix phase α-Cu (Ni, Si), the reticular grain boundary phase Ni31Si12 and the precipitated phase Ni2Si. MDF significantly destroyed the net-shaped grain boundary phase, the Ni31Si12 phase and refined the grain size of the Cu matrix, and also resulted in the dissolving of Ni2Si precipitates into the Cu matrix. The effect of MDF on the conductivity of the solid solution Cu-Ni-Si alloy was very significant, with an average increase of 165.16%, and the hardness of the Cu-Ni-Si alloy also increased obviously.

  16. Grain-boundary, glassy-phase identification and possible artifacts

    International Nuclear Information System (INIS)

    Simpson, Y.K.; Carter, C.B.; Sklad, P.; Bentley, J.

    1985-01-01

    Specimen artifacts such as grain boundary grooving, surface damage of the specimen, and Si contamination are shown experimentally to arise from the ion milling used in the preparation of transmission electron microscopy specimens. These artifacts in polycrystalline, ceramic specimens can cause clean grain boundaries to appear to contain a glassy phase when the dark-field diffuse scattering technique, the Fresnel fringe technique, and analytical electron microscopy (energy dispersive spectroscopy) are used to identify glassy phases at a grain boundary. The ambiguity in interpreting each of these techniques due to the ion milling artifacts will be discussed from a theoretical view point and compared to experimental results obtained for alumina

  17. The influence of grain boundary structure on diffusional creep

    DEFF Research Database (Denmark)

    Thorsen, Peter Anker; Bilde-Sørensen, Jørgen

    1999-01-01

    the deformation caused by deposition of material at (or removal of material from) grain boundaries. The misorientation across the grain boundaries, and hence the character of the boundaries, was measured with the use of electron back-scattering patterns. The deformation behavior of the individual boundaries......A Cu-2wt%Ni-alloy was deformed in tension in the diffusional creep regime (Nabarro-Herring creep). A periodic grid consisting of alumina was deposited on the surface of the creep specimen prior to creep. This makes it possible to separate the deformation caused by grain boundary sliding from...

  18. A grain boundary phase transition in Si–Au

    International Nuclear Information System (INIS)

    Ma, Shuailei; Meshinchi Asl, Kaveh; Tansarawiput, Chookiat; Cantwell, Patrick R.; Qi, Minghao; Harmer, Martin P.; Luo, Jian

    2012-01-01

    A grain boundary transition from a bilayer to an intrinsic (nominally clean) boundary is observed in Si–Au. An atomically abrupt transition between the two complexions (grain boundary stabilized phases) implies the occurrence of a first-order interfacial phase transition associated with a discontinuity in the interfacial excess. This observation supports a grain-boundary complexion theory with broad applications. This transition is atypical in that the monolayer complexion is absent. A model is proposed to explain the bilayer stabilization and the origin of this complexion transition.

  19. Influence of grain boundaries on elasticity and thermal conductivity of nanocrystalline diamond films

    International Nuclear Information System (INIS)

    Mohr, Markus; Daccache, Layal; Horvat, Sebastian; Brühne, Kai; Jacob, Timo; Fecht, Hans-Jörg

    2017-01-01

    Diamond combines several outstanding material properties such as the highest thermal conductivity and highest elastic moduli of all materials. This makes diamond an interesting candidate for a multitude of applications. Nonetheless, nanocrystalline diamond films, layers and coatings, usually show properties different to those of single crystalline diamond. This is usually attributed to the larger volume fraction of the grain boundaries with atomic structure different from the single crystal. In this work we measured Young's modulus and thermal conductivity of nanocrystalline diamond films with average grain sizes ranging from 6 to 15 nm. The measured thermal conductivities are modeled considering the thermal boundary conductance between grains as well as a grain size effect on the phonon mean free path. We make a comparison between elastic modulus and thermal boundary conductance of the grain boundaries G_k for different nanocrystalline diamond films. We conclude that the grain boundaries thermal boundary conductance G_k is a measure of the cohesive energy of the grain boundaries and therefore also of the elastic modulus of the nanocrystalline diamond films.

  20. Highly conductive grain boundaries in copper oxide thin films

    Energy Technology Data Exchange (ETDEWEB)

    Deuermeier, Jonas, E-mail: j.deuermeier@campus.fct.unl.pt [Department of Materials Science, Faculty of Science and Technology, i3N/CENIMAT, Universidade NOVA de Lisboa and CEMOP/UNINOVA, Campus de Caparica, 2829-516 Caparica (Portugal); Department of Materials and Earth Sciences, Technische Universität Darmstadt, Jovanka-Bontschits-Straße 2, D-64287 Darmstadt (Germany); Wardenga, Hans F.; Morasch, Jan; Siol, Sebastian; Klein, Andreas, E-mail: aklein@surface.tu-darmstadt.de [Department of Materials and Earth Sciences, Technische Universität Darmstadt, Jovanka-Bontschits-Straße 2, D-64287 Darmstadt (Germany); Nandy, Suman; Calmeiro, Tomás; Martins, Rodrigo; Fortunato, Elvira [Department of Materials Science, Faculty of Science and Technology, i3N/CENIMAT, Universidade NOVA de Lisboa and CEMOP/UNINOVA, Campus de Caparica, 2829-516 Caparica (Portugal)

    2016-06-21

    High conductivity in the off-state and low field-effect mobility compared to bulk properties is widely observed in the p-type thin-film transistors of Cu{sub 2}O, especially when processed at moderate temperature. This work presents results from in situ conductance measurements at thicknesses from sub-nm to around 250 nm with parallel X-ray photoelectron spectroscopy. An enhanced conductivity at low thickness is explained by the occurrence of Cu(II), which is segregated in the grain boundary and locally causes a conductivity similar to CuO, although the surface of the thick film has Cu{sub 2}O stoichiometry. Since grains grow with an increasing film thickness, the effect of an apparent oxygen excess is most pronounced in vicinity to the substrate interface. Electrical properties of Cu{sub 2}O grains are at least partially short-circuited by this effect. The study focuses on properties inherent to copper oxide, although interface effects cannot be ruled out. This non-destructive, bottom-up analysis reveals phenomena which are commonly not observable after device fabrication, but clearly dominate electrical properties of polycrystalline thin films.

  1. Transformation of slip dislocation in ä3 grain boundary

    Czech Academy of Sciences Publication Activity Database

    Gemperlová, Juliana; Jacques, A.; Gemperle, Antonín; Zárubová, Niva

    2002-01-01

    Roč. 10, - (2002), s. 51-57 ISSN 0927-7056 R&D Projects: GA ČR GA202/98/1281; GA ČR GA202/01/0670 Institutional research plan: CEZ:AV0Z1010914 Keywords : in situ TEM * slip dislocations * grain boundary * grain boundary dislocations * plasticity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.767, year: 2002

  2. Temperature dependence of grain boundary free energy and elastic constants

    International Nuclear Information System (INIS)

    Foiles, Stephen M.

    2010-01-01

    This work explores the suggestion that the temperature dependence of the grain boundary free energy can be estimated from the temperature dependence of the elastic constants. The temperature-dependent elastic constants and free energy of a symmetric Σ79 tilt boundary are computed for an embedded atom method model of Ni. The grain boundary free energy scales with the product of the shear modulus times the lattice constant for temperatures up to about 0.75 the melting temperature.

  3. Reconstruction of 3d grain boundaries from rock thin sections, using polarised light

    Science.gov (United States)

    Markus Hammes, Daniel; Peternell, Mark

    2016-04-01

    Grain boundaries affect the physical and chemical properties of polycrystalline materials significantly by initiating reactions and collecting impurities (Birchenall, 1959), and play an essential role in recrystallization (Doherty et al. 1997). In particular, the shape and crystallographic orientation of grain boundaries reveal the deformation and annealing history of rocks (Kruhl and Peternell 2002, Kuntcheva et al. 2006). However, there is a lack of non-destructive and easy-to-use computer supported methods to determine grain boundary geometries in 3D. The only available instrument using optical light to measure grain boundary angles is still the polarising microscope with attached universal stage; operated manually and time-consuming in use. Here we present a new approach to determine 3d grain boundary orientations from 2D rock thin sections. The data is recorded by using an automatic fabric analyser microscope (Peternell et al., 2010). Due to its unique arrangement of 9 light directions the highest birefringence colour due to each light direction and crystal orientation (retardation) can be determined at each pixel in the field of view. Retardation profiles across grain boundaries enable the calculation of grain boundary angle and direction. The data for all positions separating the grains are combined and further processed. In combination with the lateral position of the grain boundary, acquired using the FAME software (Hammes and Peternell, in review), the data is used to reconstruct a 3d grain boundary model. The processing of data is almost fully automatic by using MATLAB®. Only minor manual input is required. The applicability was demonstrated on quartzite samples, but the method is not solely restricted on quartz grains and other birefringent polycrystalline materials could be used instead. References: Birchenall, C.E., 1959: Physical Metallurgy. McGraw-Hill, New York. Doherty, R.D., Hughes, D.A., Humphreys, F.J., Jonas, J.J., Juul Jensen, D., Kassner, M

  4. Optical Properties of Al- and Sb-Doped CdTe Thin Films

    Directory of Open Access Journals (Sweden)

    A. A. J. Al-Douri

    2010-01-01

    Full Text Available Nondoped and (Al, Sb-doped CdTe thin films with 0.5, 1.5, and 2.5  wt.%, respectively, were deposited by thermal evaporation technique under vacuum onto Corning 7059 glass at substrate temperatures ( of room temperature (RT and 423 K. The optical properties of deposited CdTe films such as band gap, refractive index (n, extinction coefficient (, and dielectric coefficients were investigated as function of Al and Sb wt.% doping, respectively. The results showed that films have direct optical transition. Increasing and the wt.% of both types of dopant, the band gap decrease but the optical is constant as n, and real and imaginary parts of the dielectric coefficient increase.

  5. Grain boundary engineering to control the discontinuous precipitation in multicomponent U10Mo alloy

    Energy Technology Data Exchange (ETDEWEB)

    Devaraj, Arun; Kovarik, Libor; Kautz, Elizabeth; Arey, Bruce; Jana, Saumyadeep; Lavender, Curt; Joshi, Vineet

    2018-06-01

    Grain boundaries in metallic alloys often play a crucial role, not only in determining the mechanical properties or thermal stability of alloys, but also in dictating the phase transformation kinetics during thermomechanical processing. We demonstrate that locally stabilized structure and compositional segregation at grain boundaries—“grain boundary complexions”—in a complex multicomponent alloy can be modified to influence the kinetics of cellular transformation during subsequent thermomechanical processing. Using aberration-corrected scanning transmission electron microscopy and atom probe tomography analysis of a metallic nuclear fuel highly relevant to worldwide nuclear non-proliferation efforts —uranium-10 wt% molybdenum (U-10Mo) alloy, new evidence for the existence of grain boundary complexion is provided. We then modified the concentration of impurities dissolved in Υ-UMo grain interiors and/or segregated to Υ-UMo grain boundaries by changing the homogenization treatment, and these effects were used used to retard the kinetics of cellular transformation during subsequent sub-eutectoid annealing in this U-10-Mo alloy during sub-eutectoid annealing. Thus, this work provided insights on tailoring the final microstructure of the U-10Mo alloy, which can potentially improve the irradiation performance of this important class of alloy fuels.

  6. Structural and luminescent properties of Fe3+ doped PVA capped CdTe nanoparticles

    Directory of Open Access Journals (Sweden)

    Ravindranadh K.

    2017-07-01

    Full Text Available During recent decades, magnetic and semiconductor nanoparticles have attracted significant attention of scientists in various fields of engineering, physics, chemistry, biology and medicine. Fe3+ doped PVA capped CdTe nanoparticles were prepared by co-precipitation method and characterized by powder X-ray diffraction, SEM, TEM, FT-IR, optical, EPR and PL techniques to collect the information about the crystal structure, coordination/local site symmetry of doped Fe3+ ions in the host lattice and the luminescent properties of prepared sample. Powder XRD data revealed that the crystal structure belongs to a cubic system and its lattice cell parameters were evaluated. The average crystallite size was estimated to be 8 nm. The morphology of prepared samples was analyzed by using SEM and TEM investigations. Functional groups of the prepared sample were observed in FT-IR spectra. Optical absorption and EPR studies have shown that on doping, Fe3+ ions enter the host lattice in octahedral site symmetry. PL studies of Fe3+ doped PVA capped CdTe nanoparticles revealed UV and blue emission bands. CIE chromaticity coordinates were also calculated from the emission spectrum of Fe3+ doped PVA capped CdTe nanoparticles.

  7. Comparison of structural properties of thermally evaporated CdTe thin films on different substrates

    International Nuclear Information System (INIS)

    Tariq, G.H.; Anis-ur-Rehman, M.

    2011-01-01

    The direct energy band gap in the range of 1.5 eV and the high absorption coefficient (105 cm/sup -1/) makes Cadmium Telluride (CdTe) a suitable material for fabrication of thin film solar cells. Thin film solar cells based on CdTe (1 cm area) achieved efficiency of 15.6% on a laboratory scale. CdTe thin films were deposited by thermal evaporation technique under vacuum 2 X 10/sup -5/mbar on glass and stainless steel (SS) substrates. During deposition substrates temperature was kept same at 200 deg. C for all samples. The structural properties were determined by the X-ray Diffraction (XRD) patterns. All samples exhibit polycrystalline nature. Dependence of different structural parameters such as lattice parameter, micro strain, and grain size and dislocation density on thickness was studied. Also the influence of the different substrates on these parameters was investigated. The analysis showed that the preferential orientation of films was dependent on the substrate type. (author)

  8. First-principles-based analysis of the influence of Cu on CdTe electronic properties

    International Nuclear Information System (INIS)

    Krasikov, D.; Knizhnik, A.; Potapkin, B.; Selezneva, S.; Sommerer, T.

    2013-01-01

    The maximum voltage of CdTe solar cells is limited by low majority carrier concentration and doping difficulty. Copper that enters from the back contact can form both donors and acceptors in CdTe. It is empirically known that the free carrier concentration is several orders lower than the total Cu concentration. Simplified thermodynamic models of defect compensation after Cu introduction can be found in literature. We present a first-principles-based analysis of kinetics of defect formation upon Cu introduction, and show that Cu i is mobile at room temperature. Calculations of properties of Cu i –V Cd and Cu i –Cu Cd complexes show that the neutral Cu i –Cu Cd complex is mobile at elevated temperatures, while formation of the V Cd –Cu i complex is unlikely because it transforms into the Cu Cd defect. - Highlights: ► First-principles calculations of copper defects in CdTe are performed. ► Formation of Cd vacancy + Cu interstitial(Cu i ) complex is unlikely. ► Cu i defect is mobile at room temperature. ► Cu i + Cu on Cd-site (Cu Cd ) complex is mobile at elevated temperature. ► Cu Cd defect forms by kicking-out of the regular lattice Cd by Cu i

  9. Grain boundary corrosion of copper canister weld material

    International Nuclear Information System (INIS)

    Gubner, Rolf; Andersson, Urban; Linder, Mats; Nazarov, Andrej; Taxen, Claes

    2006-01-01

    The proposed design for a final repository for spent fuel and other long-lived residues in Sweden is based on the multi-barrier principle. The waste will be encapsulated in sealed cylindrical canisters, which will then be placed in granite bedrock and surrounded by compacted bentonite clay. The canister design is based on a thick cast inner container fitted inside a corrosion-resistant copper canister. During fabrication of the outer copper canisters there will be some unavoidable grain growth in the welded areas. As grains grow, they will tend to concentrate impurities within the copper at the new grain boundaries. The work described in this report was undertaken to determine whether there is any possibility of enhanced corrosion at grain boundaries within the copper canister, based on the recommendations of the report SKB-TR--01-09 (INIS ref. 32025363). Grain boundary corrosion of copper is not expected to be a problem for the copper canisters in a repository. However, as one step in the experimental verification it is necessary to study grain boundary corrosion of copper in an environment where it may occur. A literature study aimed to find one or several solutions that are aggressive with respect to grain boundary corrosion of copper. Copper specimens cut from welds of real copper canisters where exposed to aerated ammonium hydroxide solution for a period of 14 days at 80 degrees C and 10 bar pressure. The samples were investigated prior to exposure using the scanning Kelvin probe technique to characterize anodic and cathodic areas on the samples. The degree of corrosion was determined by optical microscopy. No grain boundary corrosion could be observed in the autoclave experiments, however, a higher rate of corrosion was observed for the weld material compared to the base material. The work suggests that grain boundary corrosion of copper weld material is most unlikely to adversely affect SKB's copper canisters under the conditions in the repository

  10. Nonlinear Dynamics of Vortices in Different Types of Grain Boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Sheikhzada, Ahmad [Old Dominion Univ., Norfolk, VA (United States)

    2017-05-01

    As a major component of linear particle accelerators, superconducting radio-frequency (SRF) resonator cavities are required to operate with lowest energy dissipation and highest accelerating gradient. SRF cavities are made of polycrystalline materials in which grain boundaries can limit maximum RF currents and produce additional power dissipation sources due to local penetration of Josephson vortices. The essential physics of vortex penetration and mechanisms of dissipation of vortices driven by strong RF currents along networks of grain boundaries and their contribution to the residual surface resistance have not been well understood. To evaluate how GBs can limit the performance of SRF materials, particularly Nb and Nb3Sn, we performed extensive numerical simulations of nonlinear dynamics of Josephson vortices in grain boundaries under strong dc and RF fields. The RF power due to penetration of vortices both in weakly-coupled and strongly-coupled grain boundaries was calculated as functions of the RF field and frequency. The result of this calculation manifested a quadratic dependence of power to field amplitude at strong RF currents, an illustration of resistive behavior of grain boundaries. Our calculations also showed that the surface resistance is a complicated function of field controlled by penetration and annihilation of vortices and antivortices in strong RF fields which ultimately saturates to normal resistivity of grain boundary. We found that Cherenkov radiation of rapidly moving vortices in grain boundaries can produce a new instability causing generation of expanding vortex-antivortex pair which ultimately drives the entire GB in a resistive state. This effect is more pronounced in polycrystalline thin film and multilayer coating structures in which it can cause significant increase in power dissipation and results in hysteresis effects in I-V characteristics, particularly at low temperatures.

  11. Nonlinear Dynamics of Vortices in Different Types of Grain Boundaries

    Science.gov (United States)

    Sheikhzada, Ahmad K.

    As a major component of linear particle accelerators, superconducting radio-frequency (SRF) resonator cavities are required to operate with lowest energy dissipation and highest accelerating gradient. SRF cavities are made of polycrystalline materials in which grain boundaries can limit maximum RF currents and produce additional power dissipation sources due to local penetration of Josephson vortices. The essential physics of vortex penetration and mechanisms of dissipation of vortices driven by strong RF currents along networks of grain boundaries and their contribution to the residual surface resistance have not been well understood. To evaluate how GBs can limit the performance of SRF materials, particularly Nb and Nb3Sn, we performed extensive numerical simulations of nonlinear dynamics of Josephson vortices in grain boundaries under strong dc and RF fields. The RF power due to penetration of vortices both in weakly-coupled and strongly-coupled grain boundaries was calculated as functions of the RF field and frequency. The result of this calculation manifested a quadratic dependence of power to field amplitude at strong RF currents, an illustration of resistive behavior of grain boundaries. Our calculations also showed that the surface resistance is a complicated function of field controlled by penetration and annihilation of vortices and antivortices in strong RF fields which ultimately saturates to normal resistivity of grain boundary. We found that Cherenkov radiation of rapidly moving vortices in grain boundaries can produce a new instability causing generation of expanding vortex-antivortex pair which ultimately drives the entire GB in a resistive state. This effect is more pronounced in polycrystalline thin film and multilayer coating structures in which it can cause significant increase in power dissipation and results in hysteresis effects in I-V characteristics, particularly at low temperatures.

  12. Grain boundary corrosion of copper canister weld material

    Energy Technology Data Exchange (ETDEWEB)

    Gubner, Rolf; Andersson, Urban; Linder, Mats; Nazarov, Andrej; Taxen, Claes [Corrosion and Metals Research Inst. (KIMAB), Stockholm (Sweden)

    2006-01-15

    The proposed design for a final repository for spent fuel and other long-lived residues in Sweden is based on the multi-barrier principle. The waste will be encapsulated in sealed cylindrical canisters, which will then be placed in granite bedrock and surrounded by compacted bentonite clay. The canister design is based on a thick cast inner container fitted inside a corrosion-resistant copper canister. During fabrication of the outer copper canisters there will be some unavoidable grain growth in the welded areas. As grains grow, they will tend to concentrate impurities within the copper at the new grain boundaries. The work described in this report was undertaken to determine whether there is any possibility of enhanced corrosion at grain boundaries within the copper canister, based on the recommendations of the report SKB-TR--01-09 (INIS ref. 32025363). Grain boundary corrosion of copper is not expected to be a problem for the copper canisters in a repository. However, as one step in the experimental verification it is necessary to study grain boundary corrosion of copper in an environment where it may occur. A literature study aimed to find one or several solutions that are aggressive with respect to grain boundary corrosion of copper. Copper specimens cut from welds of real copper canisters where exposed to aerated ammonium hydroxide solution for a period of 14 days at 80 degrees C and 10 bar pressure. The samples were investigated prior to exposure using the scanning Kelvin probe technique to characterize anodic and cathodic areas on the samples. The degree of corrosion was determined by optical microscopy. No grain boundary corrosion could be observed in the autoclave experiments, however, a higher rate of corrosion was observed for the weld material compared to the base material. The work suggests that grain boundary corrosion of copper weld material is most unlikely to adversely affect SKB's copper canisters under the conditions in the repository.

  13. Numerical study of the atomic and electronic structure of some silicon grain boundaries

    International Nuclear Information System (INIS)

    Torrent, M.

    1996-01-01

    This work contributes to the theoretical study of extended defects in covalent materials. The study is especially devoted to the tilt grain boundaries in silicon as a model material. The theoretical model is based on the self-consistent tight-binding approximation and is applied within two numerical techniques: the fast 'order N' density-matrix method and the diagonalization technique which allows the sampling of the reciprocal space. Total energy parameters of the model have been fitted in order to reproduce the silicon band structure (with a correct gap value) and the transferability of crystalline and mechanical properties of this material. A new type of boundary conditions is proposed and tested. These conditions, named 'ante-periodic' or 'Moebius', allow only one grain boundary per box instead of two and decrease the CPU time by a factor of two. The model is then applied to the study of the Σ=25 [001] (710) grain boundary. The results show the possible presence in this boundary of low energy non-reconstructed atomic structures which are electrically active. This confirms what had been suggested by some experimental observations. The same study is also performed for the Σ=13 [001] (510) grain boundary. In order to compare the intrinsic electrical activity in the previous grain boundaries with the one induced by impurities, a total energy parametrization for the silicon-nickel bond is achieved and used in preliminary calculations. Finally the two variants of the Σ=11 [011] (2-33) interface are studied, especially their respective interfacial energies. The result disagrees with previous calculations using phenomenological potentials. (author)

  14. Modeling of grain boundary stresses in Alloy 600

    Energy Technology Data Exchange (ETDEWEB)

    Kozaczek, K.J. [Oak Ridge National Lab., TN (United States); Sinharoy, A.; Ruud, C.O. [Pennsylvania State Univ., University Park, PA (United States); Mcllree, A.R. [Electric Power Research Inst., Palo Alto, CA (United States)

    1995-04-01

    Corrosive environments combined with high stress levels and susceptible microstructures can cause intergranular stress corrosion cracking (IGSCC) of Alloy 600 components on both primary and secondary sides of pressurized water reactors. One factor affecting the IGSCC is intergranular carbide precipitation controlled by heat treatment of Alloy 600. This study is concerned with analysis of elastic stress fields in vicinity of M{sub 7}C{sub 3} and M{sub 23}C{sub 6} carbides precipitated in the matrix and at a grain boundary triple point. The local stress concentration which can lead to IGSCC initiation was studied using a two-dimensional finite element model. The intergranular precipitates are more effective stress raisers than the intragranular precipitates. The combination of the elastic property mismatch and the precipitate shape can result in a local stress field substantially different than the macroscopic stress. The maximum local stresses in the vicinity of the intergranular precipitate were almost twice as high as the applied stress.

  15. Competing Grain Boundary and Interior Deformation Mechanisms with Varying Sizes

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Wei [University of Tennessee (UT); Gao, Yanfei [ORNL; Nieh, T. G. [University of Tennessee, Knoxville (UTK)

    2018-01-01

    In typical coarse-grained alloys, the dominant plastic deformations are dislocation gliding or climbing, and material strengths can be tuned by dislocation interactions with grain boundaries, precipitates, solid solutions, and other defects. With the reduction of grain size, the increase of material strengths follows the classic Hall-Petch relationship up to nano-grained materials. Even at room temperatures, nano-grained materials exhibit strength softening, or called the inverse Hall-Petch effect, as grain boundary processes take over as the dominant deformation mechanisms. On the other hand, at elevated temperatures, grain boundary processes compete with grain interior deformation mechanisms over a wide range of the applied stress and grain sizes. This book chapter reviews and compares the rate equation model and the microstructure-based finite element simulations. The latter explicitly accounts for the grain boundary sliding, grain boundary diffusion and migration, as well as the grain interior dislocation creep. Therefore the explicit finite element method has clear advantages in problems where microstructural heterogeneities play a critical role, such as in the gradient microstructure in shot peening or weldment. Furthermore, combined with the Hall-Petch effect and its breakdown, the above competing processes help construct deformation mechanism maps by extending from the classic Frost-Ashby type to the ones with the dependence of grain size.

  16. Radiation-induced grain boundary segregation in austenitic stainless steels

    International Nuclear Information System (INIS)

    Bruemmer, S.M.; Charlot, L.A.; Vetrano, J.S.; Simonen, E.P.

    1994-11-01

    Radiation-induced segregation (RIS) to grain boundaries in Fe-Ni-Cr-Si stainless alloys has been measured as a function of irradiation temperature and dose. Heavy-ion irradiation was used to produce damage levels from 1 to 20 displacements per atom (dpa) at temperatures from 175 to 550 degrees C. Measured Fe, Ni, and Cr segregation increased sharply with irradiation dose (from G to 5 dpa) and temperature (from 175 to about 350 degrees C). However, grain boundary concentrations did not change significantly as dose or temperatures were further increased. Although interfacial compositions were similar, the width of radiation-induced enrichment or depletion profiles increased consistently with increasing dose or temperature. Impurity segregation (Si and P) was also measured, but only Si enrichment appeared to be radiation-induced. Grain boundary Si peaked at levels approaching 10 at% after irradiation doses to 10 dpa at an intermediate temperature of 325 degrees C. No evidence of grain boundary silicide precipitation was detected after irradiation at any temperature. Equilibrium segregation of P was measured in the high-P alloys, but interfacial concentration did not increase with irradiation exposure. Comparisons to reported RIS in neutron-irradiated stainless steels revealed similar grain boundary compositional changes for both major alloying and impurity elements

  17. Cross-sectional measurement of grain boundary segregation using WDS

    Energy Technology Data Exchange (ETDEWEB)

    Christien, F., E-mail: frederic.christien@emse.fr [Laboratoire Georges Friedel, CNRS, Ecole des Mines de Saint-Etienne, 158 Cours Fauriel, 42023 Saint-Etienne (France); Risch, P. [Institut des Matériaux Jean Rouxel (IMN), CNRS, Université de Nantes, Rue Christian Pauc, 44306 Nantes (France)

    2016-11-15

    A new method is proposed for the quantification of grain boundary segregation using Wavelength Dispersive Spectroscopy (WDS) in a Scanning Electron Microscope (SEM). Analyses are undertaken on a simple metallographically polished section of material. The method is demonstrated for the model system of sulphur segregation to nickel grain boundaries. Quantification was carried out from sulphur concentration profiles acquired across 11 grain boundaries of a nickel specimen containing 5.4 wt ppm of sulphur in the bulk and equilibrated at 550 °C. The average sulphur grain boundary concentration determined is µ=35.2 ng cm{sup −2}=6.6×10{sup 14} atoms cm{sup −2}≈0.5 monolayer, which is in good agreement with a previous quantification obtained from SIMS (Secondary Ion Mass Spectrometry) on the same material. However this is lower by a factor of two than the quantification obtained using “surface” techniques on fractured specimens of the same material. With the conditions of analysis used in this study, the limit of detection of the method developed is found to be better than 10% of a sulphur monolayer. - Highlights: • Impurity grain boundary segregation can be measured using WDS in a SEM. • The method proposed is quantitative. • The specimen preparation is simple: metallographical section.

  18. Effect of grain boundary layer strain on the magnetic and transport properties of (100-x) La0.7Ca0.3MnO3/(x) BaTiO3 composites showing enhanced magnetoresistance

    International Nuclear Information System (INIS)

    Bose, Esa; Taran, S.; Karmakar, S.; Chaudhuri, B.K.; Pal, S.; Sun, C.P.; Yang, H.D.

    2007-01-01

    A ferromagnetic/ferroelectric composite system, viz. (100-x)La 0.7 Ca 0.3 MnO 3 [LCMO]/(x) BaTiO 3 [BTO] (with x=0.0%, 1.0%, 5.0%, 7.5%, 10.0% and 15.0%, in wt%) has been synthesized and the temperature-dependent DC magnetization M(T), resistivity ρ(T), magnetoresistance (MR), and thermoelectric power S(T) have been studied. Both metal-insulator transition temperature (T MI ) and the corresponding Curie temperature (T C ) decrease whereas peak resistivity at T MI increases as x is enhanced from 0.0% to 10.0%. For x>10.0%, this trend of variation is reversed. A maximum three-fold increase of magnetoresistance (MR) is observed (for sample with x=10.0%) due to the addition of ferroelectric (non-magnetic) perovskite BTO (compared to the mother compound LCMO). Interestingly, thermoelectric power S(T) shows a pronounced depression (dip) near the magnetic transition region for the composite samples. The above results have been analyzed considering strain induced by the LCMO/BTO grain boundary layer (BL)

  19. Grain boundary cavity growth under applied stress and internal pressure

    International Nuclear Information System (INIS)

    Mancuso, J.F.

    1977-08-01

    The growth of grain boundary cavities under applied stress and internal gas pressure was investigated. Methane gas filled cavities were produced by the C + 4H reversible CH4 reaction in the grain boundaries of type 270 nickel by hydrogen charging in an autoclave at 500 0 C with a hydrogen pressure of either 3.4 or 14.5 MPa. Intergranular fracture of nickel was achieved at a charging temperature of 300 0 C and 10.3 MPa hydrogen pressure. Cavities on the grain boundaries were observed in the scanning electron microscope after fracture. Photomicrographs of the cavities were produced in stereo pairs which were analyzed so as to correct for perspective distortion and also to determine the orientational dependence of cavity growth under an applied tensile stress

  20. Present state of the controversy about the grain boundary relaxation

    International Nuclear Information System (INIS)

    Povolo, F.; Molinas, B.J.

    1990-04-01

    An analysis of the internal friction produced by grain boundary relaxation in metals, alloys and ceramics is presented. The different interpretations given in the literature to relaxation phenomena occurring at temperatures above about half the melting point which include the influence of grain boundaries and their interaction with solutes and precipitates are discussed in detail. A complete set of the experimental data disposable in this field since 1972 until today is reviewed. Finally, some recent experiments are discussed and new ones are suggested. They might solve the actual controversy about the real origin of the relaxation phenomena observed. If this is the case, a considerable amount of information already published can be taken into account with a good degree of confidence. This information contributes to the description of the structure and behaviour of grain boundaries, both being important topics for materials science. (author). 119 refs, 21 figs, 1 tab

  1. Studies of Grain Boundaries in Materials Subjected to Diffusional Creep

    DEFF Research Database (Denmark)

    Nørbygaard, Thomas

    Grain boundaries in crystalline Cu(2%Ni) creep specimens have been studied by use of scanning and transmission electron microscopy in order to establish the mechanism of deformation. Creep rate measurements and dependencies were found to fit reasonably well with the model for diffusional creep......) with the activity displayed during diffusional creep testing. It was found that boundaries with low deviation from perfect Σ did not contribute macroscopically to the creep strain. A resist deposition procedure was examined to improve the reference surface grid so as to allow determination of the grain boundary...... plane by use of simple stereomicroscopy directly on the surface. The etched pattern deteriorated heav-ily during creep testing, supposedly because of dislocation creep, due to exces-sive creep stress. Grain boundaries have been studied and characterised by TEM providing an insight into the diversity...

  2. Thermo-kinetic mechanisms for grain boundary structure multiplicity, thermal instability and defect interactions

    International Nuclear Information System (INIS)

    Burbery, N.J.; Das, R.; Ferguson, W.G.

    2016-01-01

    Grain boundaries (GBs) provide a source and/or a sink for crystal defects and store elastic energy due to the non-uniform atomic bonding structure of the GB core. GB structures are thermodynamically driven to transition to the lowest energy configuration possible; however to date there has been little evidence to explain why specific GB structures have a low energy state. Furthermore, there is little quantitative demonstration of the significance of physical and GB structure characteristics on the GB energy, thermal stability, and the effect of temporary local GB structure transformations on defect interactions. This paper evaluates the defect interactions and structure stability of multiple Σ5(310) GB structures in bi-crystals of pure aluminium, and systematically investigates the features at 0 K to characterise multiple metastable structures. Structure stability is evaluated by utilising unstable vacancy defects to initiate GB transformations, and using nudged elastic band simulations to quantify this with the activation energy. The emission of stable vacancy defects from the ‘stable’ and metastable grain boundaries is also evaluated in the same manner. A detailed analysis of dislocation nucleation at the atomistic scale demonstrates that local transformations of GB structure between stable and metastable intermediates can provide a mechanism to accommodate the generation of crystal defects. Kinetic (time-dependent) effects that compete with energetic driving forces for structural transformations of GBs are shown to cause a significant effect on the activation properties that may exceed the influence of GB potential energy. The results demonstrate that GB structural multiplicity can be associated with the generation and absorption of dislocations and vacancies. This paper demonstrates the suitability of atomistic simulations coupled with nudged elastic band simulations to evaluate fundamental thermodynamic properties of pure FCC metals. Overall, this paper

  3. Thermo-kinetic mechanisms for grain boundary structure multiplicity, thermal instability and defect interactions

    Energy Technology Data Exchange (ETDEWEB)

    Burbery, N.J. [Department of Mechanical Engineering, University of Auckland, Auckland 1010 (New Zealand); Das, R., E-mail: r.das@auckland.ac.nz [Department of Mechanical Engineering, University of Auckland, Auckland 1010 (New Zealand); Ferguson, W.G. [Department of Chemical and Materials Engineering, University of Auckland, Auckland 1010 (New Zealand)

    2016-08-15

    Grain boundaries (GBs) provide a source and/or a sink for crystal defects and store elastic energy due to the non-uniform atomic bonding structure of the GB core. GB structures are thermodynamically driven to transition to the lowest energy configuration possible; however to date there has been little evidence to explain why specific GB structures have a low energy state. Furthermore, there is little quantitative demonstration of the significance of physical and GB structure characteristics on the GB energy, thermal stability, and the effect of temporary local GB structure transformations on defect interactions. This paper evaluates the defect interactions and structure stability of multiple Σ5(310) GB structures in bi-crystals of pure aluminium, and systematically investigates the features at 0 K to characterise multiple metastable structures. Structure stability is evaluated by utilising unstable vacancy defects to initiate GB transformations, and using nudged elastic band simulations to quantify this with the activation energy. The emission of stable vacancy defects from the ‘stable’ and metastable grain boundaries is also evaluated in the same manner. A detailed analysis of dislocation nucleation at the atomistic scale demonstrates that local transformations of GB structure between stable and metastable intermediates can provide a mechanism to accommodate the generation of crystal defects. Kinetic (time-dependent) effects that compete with energetic driving forces for structural transformations of GBs are shown to cause a significant effect on the activation properties that may exceed the influence of GB potential energy. The results demonstrate that GB structural multiplicity can be associated with the generation and absorption of dislocations and vacancies. This paper demonstrates the suitability of atomistic simulations coupled with nudged elastic band simulations to evaluate fundamental thermodynamic properties of pure FCC metals. Overall, this paper

  4. Grain-boundary melting: A Monte Carlo study

    DEFF Research Database (Denmark)

    Besold, Gerhard; Mouritsen, Ole G.

    1994-01-01

    Grain-boundary melting in a lattice-gas model of a bicrystal is studied by Monte Carlo simulation using the grand canonical ensemble. Well below the bulk melting temperature T(m), a disordered liquidlike layer gradually emerges at the grain boundary. Complete interfacial wetting can be observed...... when the temperature approaches T(m) from below. Monte Carlo data over an extended temperature range indicate a logarithmic divergence w(T) approximately - ln(T(m)-T) of the width of the disordered layer w, in agreement with mean-field theory....

  5. New deformation model of grain boundary strengthening in polycrystalline metals

    International Nuclear Information System (INIS)

    Trefilov, V.I.; Moiseev, V.F.; Pechkovskij, Eh.P.

    1988-01-01

    A new model explaining grain boundary strengthening in polycrystalline metals and alloys by strain hardening due to localization of plastic deformation in narrow bands near grain boundaries is suggested. Occurrence of localized deformation is caused by different flow stresses in grains of different orientation. A new model takes into account the active role of stress concentrator, independence of the strengthening coefficient on deformation, influence of segregations. Successful use of the model suggested for explanation of rhenium effect in molybdenum and tungsten is alloys pointed out

  6. Enhancement in microstructural and optoelectrical properties of thermally evaporated CdTe films for solar cells

    Science.gov (United States)

    Chander, Subhash; Dhaka, M. S.

    2018-03-01

    The optimization of microstructural and optoelectrical properties of a thin layer is an important step prior device fabrication process, so an enhancement in these properties of thermally evaporated CdTe thin films is reported in this communication. The films having thickness 450 nm and 850 nm were deposited on thoroughly cleaned glass and indium tin oxide (ITO) substrates followed by annealing at 450 °C in air atmosphere. These films were characterized for microstructural and optoelectrical properties employing X-ray diffraction, scanning electron microscopy coupled with energy-dispersive spectroscopy, UV-Vis spectrophotometer and source meter. The films found to be have zinc-blende cubic structure with preferred reflection (111) while the crystallographic parameters and direct energy band gap are strongly influenced by the film thickness. The surface morphology studies show that the films are uniform, smooth, homogeneous and nearly dense-packed as well as free from voids and pitfalls as where elemental analysis revealed the presence of Cd and Te element in the deposited films. The electrical analysis showed linear behavior of current with voltage while conductivity is decreased for higher thickness. The results show that the microstructural and optoelectrical properties of CdTe thin layer could be enhanced by varying thickness and films having higher thickness might be processed as promising absorber thin layer to the CdTe-based solar cells.

  7. Physical properties of Bi doped CdTe thin films grown by CSVT and their influence on the CdS/CdTe solar cells PV-properties

    International Nuclear Information System (INIS)

    Vigil-Galan, O.; Sanchez-Meza, E.; Ruiz, C.M.; Sastre-Hernandez, J.; Morales-Acevedo, A.; Cruz-Gandarilla, F.; Aguilar-Hernandez, J.; Saucedo, E.; Contreras-Puente, G.; Bermudez, V.

    2007-01-01

    The physical properties of Bi doped CdTe films, grown on glass substrates by the Closed Space Transport Vapour (CSVT) method, from different Bi doped CdTe powders are presented. The CdTe:Bi films were characterized using Photoluminescence, Hall effect, X-Ray diffraction, SEM and Photoconductivity measurements. Moreover, CdS/CdTe:Bi solar cells were made and their characteristics like short circuit current density (J sc ), open circuit voltage (V OC ), fill factor (FF) and efficiency (η) were determined. These devices were fabricated from Bi doped CdTe layers deposited on CdS with the same growth conditions than those used for the single CdTe:Bi layers. A correlation between the CdS/CdTe:Bi solar cell characteristics and the physical properties of the Bi doped CdTe thin films are presented and discussed

  8. The shear response of copper bicrystals with Σ11 symmetric and asymmetric tilt grain boundaries by molecular dynamics simulation

    Science.gov (United States)

    Zhang, Liang; Lu, Cheng; Tieu, Kiet; Zhao, Xing; Pei, Linqing

    2015-04-01

    Grain boundaries (GBs) are important microstructure features and can significantly affect the properties of nanocrystalline materials. Molecular dynamics simulation was carried out in this study to investigate the shear response and deformation mechanisms of symmetric and asymmetric Σ11 tilt GBs in copper bicrystals. Different deformation mechanisms were reported, depending on GB inclination angles and equilibrium GB structures, including GB migration coupled to shear deformation, GB sliding caused by local atomic shuffling, and dislocation nucleation from GB. The simulation showed that migrating Σ11(1 1 3) GB under shear can be regarded as sliding of GB dislocations and their combination along the boundary plane. A non-planar structure with dissociated intrinsic stacking faults was prevalent in Σ11 asymmetric GBs of Cu. This type of structure can significantly increase the ductility of bicrystal models under shear deformation. A grain boundary can be a source of dislocation and migrate itself at different stress levels. The intrinsic free volume involved in the grain boundary area was correlated with dislocation nucleation and GB sliding, while the dislocation nucleation mechanism can be different for a grain boundary due to its different equilibrium structures.Grain boundaries (GBs) are important microstructure features and can significantly affect the properties of nanocrystalline materials. Molecular dynamics simulation was carried out in this study to investigate the shear response and deformation mechanisms of symmetric and asymmetric Σ11 tilt GBs in copper bicrystals. Different deformation mechanisms were reported, depending on GB inclination angles and equilibrium GB structures, including GB migration coupled to shear deformation, GB sliding caused by local atomic shuffling, and dislocation nucleation from GB. The simulation showed that migrating Σ11(1 1 3) GB under shear can be regarded as sliding of GB dislocations and their combination along the

  9. Simulation of He embrittlement at grain boundaries in bcc transition metals

    International Nuclear Information System (INIS)

    Suzudo, Tomoaki; Yamaguchi, Masatake

    2015-01-01

    To investigate what atomic properties largely determine vulnerability to He embrittlement at grain boundaries (GB) of bcc metals, we introduce a computational model composed of first principles density functional theory and a He segregation rate theory model. Predictive calculations of He embrittlement at the first wall of the future DEMO fusion concept reactor indicate that variation in the He embrittlement originated not only from He production rate related to neutron irradiation, but also from the He segregation energy at the GB that has a systematic trend in the periodic table. - Highlights: • We modeled He grain boundary (GB) segregation of bcc transition metals using first-principles-based rate theory. • We established the quantitative relation between He embrittlement and He segregation using GB cohesive energy. • He embrittlement was strongly dependent on He segregation energy at the GB that has a systematic trend in the periodic table.

  10. Simulation of He embrittlement at grain boundaries in bcc transition metals

    Energy Technology Data Exchange (ETDEWEB)

    Suzudo, Tomoaki, E-mail: suzudo.tomoaki@jaea.go.jp; Yamaguchi, Masatake

    2015-10-15

    To investigate what atomic properties largely determine vulnerability to He embrittlement at grain boundaries (GB) of bcc metals, we introduce a computational model composed of first principles density functional theory and a He segregation rate theory model. Predictive calculations of He embrittlement at the first wall of the future DEMO fusion concept reactor indicate that variation in the He embrittlement originated not only from He production rate related to neutron irradiation, but also from the He segregation energy at the GB that has a systematic trend in the periodic table. - Highlights: • We modeled He grain boundary (GB) segregation of bcc transition metals using first-principles-based rate theory. • We established the quantitative relation between He embrittlement and He segregation using GB cohesive energy. • He embrittlement was strongly dependent on He segregation energy at the GB that has a systematic trend in the periodic table.

  11. Slip transfer across grain boundaries in Fe-Si bicrystals

    Czech Academy of Sciences Publication Activity Database

    Gemperlová, Juliana; Polcarová, Milena; Gemperle, Antonín; Zárubová, Niva

    2004-01-01

    Roč. 378, - (2004), s. 97-101 ISSN 0925-8388 R&D Projects: GA ČR GA202/01/0670 Institutional research plan: CEZ:AV0Z1010914 Keywords : metals * dislocations and disclinations * bicrystals * grain boundaries * transmission electron microscopy * X-ray diffraction Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.562, year: 2004

  12. Observations of secondary oscillations in thermal grain boundary grooves

    International Nuclear Information System (INIS)

    Sachenko, P.P.; Schneibel, J.H.; Zhang, W.

    2004-01-01

    Thermal grain boundary grooving by surface diffusion is accompanied not only by main maxima on either side of a groove, but also by secondary maxima and minima. We measure these oscillations in tungsten and give reasons why the observed secondary maxima and minima are larger than predicted

  13. Enthalpy - entropy compensation effect in grain boundary phenomena

    Czech Academy of Sciences Publication Activity Database

    Lejček, Pavel

    2005-01-01

    Roč. 96, č. 10 (2005), s. 1129-1133 ISSN 0044-3093 R&D Projects: GA MPO(CZ) FF-P2/053 Institutional research plan: CEZ:AV0Z10100520 Keywords : compensation effect * enthalpy * entropy * thermodynamics * grain boundary Subject RIV: BJ - Thermodynamics Impact factor: 0.842, year: 2005

  14. Kinetics of interstitial segregation in Cottrell atmospheres and grain boundaries

    Czech Academy of Sciences Publication Activity Database

    Svoboda, Jiří; Zickler, G. A.; Kozeschnik, E.; Fischer, F. D.

    2015-01-01

    Roč. 95, č. 9 (2015), s. 458-465 ISSN 0950-0839 R&D Projects: GA ČR(CZ) GA15-06390S Institutional support: RVO:68081723 Keywords : segregation * grain boundaries * dislocations * simulation * thermodynamic extremal principle Subject RIV: BJ - Thermodynamics Impact factor: 0.918, year: 2015

  15. A grain boundary sliding model for cavitation, crack growth and ...

    African Journals Online (AJOL)

    A model is presented for cavity growth, crack propagation and fracture resulting from grain boundary sliding (GBS) during high temperature creep deformation. The theory of cavity growth by GBS was based on energy balance criteria on the assumption that the matrix is sufficiently plastic to accommodate misfit strains ...

  16. Diffusive Fractionation of Lithium Isotopes in Olivine Grain Boundaries

    Science.gov (United States)

    Homolova, V.; Watson, E. B.

    2012-12-01

    Diffusive fractionation of isotopes has been documented in silicate melts, aqueous fluids, and single crystals. In polycrystalline rocks, the meeting place of two grains, or grain boundaries, may also be a site of diffusive fractionation of isotopes. We have undertaken an experimental and modeling approach to investigate diffusive fractionation of lithium (Li) isotopes by grain boundary diffusion. The experimental procedure consists of packing a Ni metal capsule with predominantly ground San Carlos olivine and subjecting the capsule to 1100C and 1GPa for two days in a piston cylinder apparatus to create a nominally dry, 'dunite rock'. After this synthesis step, the capsule is sectioned and polished. One of the polished faces of the 'dunite rock' is then juxtaposed to a source material of spodumene and this diffusion couple is subject to the same experimental conditions as the synthesis step. Li abundances and isotopic profiles (ratios of count rates) were analyzed using LA-ICP-MS. Li concentrations linearly decrease away from the source from 550ppm to the average concentration of the starting olivine (2.5ppm). As a function of distance from the source, the 7Li/6Li ratio decreases to a minimum before increasing to the background ratio of the 'dunite rock'. The 7Li/6Li ratio minimum coincides with the lowest Li concentrations above average 'dunite rock' abundances. The initial decrease in the 7Li/6Li ratio is similar to that seen in other studies of diffusive fractionation of isotopes and is thought to be caused by the higher diffusivity (D) of the lighter isotope relative to the heavier isotope. The relationship between D and mass (m) is given by (D1/D2) =(m2/m1)^β, where β is an empirical fractionation factor; 1 and 2 denote the lighter and heavier isotope, respectively. A fit to the Li isotopic data reveals an effective DLi of ~1.2x10^-12 m/s^2 and a β of 0.1. Numerical modelling was utilized to elucidate the relationship between diffusive fractionation

  17. Dynamical simulation of structural multiplicity in grain boundaries

    International Nuclear Information System (INIS)

    Majid, I.; Bristowe, P.D.

    1987-06-01

    Work on a computer simulation study of a low-energy high-angle boundary structure which is not periodic have been recently reported. This result is of interest since grain boundary structures are usually assumed to have a periodicity corresponding to the appropriate coincidence site lattice (CSL) and many experimental observations of the structure of grain boundaries performed using conventional and high-resolution electron microscopy, electron diffraction and x-ray diffraction appear to support this work. However, this work, using empirical interatomic pair potentials and the relaxation method of molecular statics, have simulated a Σ = 5 36.87 0 (001) twist boundary and found a low energy structure having a larger repeat cell than the CSL and is composed of two different types of structural unit that are randomly distributed in the boundary plane. This result, which has been termed the multiplicity of grain boundary structures, has also been found in the simulation of tilt boundaries. The multiplicity phenomenon is of special interest in twist boundaries since it is used as a structural model to explain the x-ray scattering from a Σ = 5 boundary in gold. These scattering patterns had previously remained unexplained using stable structures that had simple CSL periodicity. Also, the effect of having a multiple number of low energy structural units coexisting in the grain boundary is of more general interest since it implies that the boundary structures may be quasi-periodic and, in some circumstances, may even result in a roughening of the boundary plane. This paper extends this work by showing, using molecular dynamics, that a multiplicity of structural units can actually nucleate spontaneously in a high-angle grain boundary at finite temperatures

  18. Simulation of grain boundary effects on electronic transport in metals, and detailed causes of scattering

    Energy Technology Data Exchange (ETDEWEB)

    Feldman, Baruch [Process Technology Modeling, Design and Technology Solutions, Technology and Manufacturing Group, Intel Corporation, Santa Clara, CA 95052 (United States); Department of Physics, University of Washington, Seattle, WA 98195 (United States); Park, Seongjun; Haverty, Michael; Shankar, Sadasivan [Process Technology Modeling, Design and Technology Solutions, Technology and Manufacturing Group, Intel Corporation, Santa Clara, CA 95052 (United States); Dunham, Scott T. [Department of Physics, University of Washington, Seattle, WA 98195 (United States); Department of Electrical Engineering, University of Washington, Seattle, WA 98195 (United States)

    2010-07-15

    We present first-principles simulations of single grain boundary reflectivity of electrons in noble metals, Cu and Ag. We examine twin and non-twin grain boundaries using non-equilibrium Green's function and first principles methods. We also investigate the determinants of reflectivity in grain boundaries by modeling atomic vacancies, disorder, and orientation and find that both the change in grain orientation and disorder in the boundary itself contribute significantly to reflectivity. We find that grain boundary reflectivity may vary widely depending on the grain boundary structure, consistent with published experimental results. Finally, we examine the reflectivity from multiple grain boundaries and find that grain boundary reflectivity may depend on neighboring grain boundaries. This study raises some potential limitations in the independent grain boundary assumptions of the Mayadas-Shatzkes (MS) model. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  19. Grain boundary diffusion of Dy films prepared by magnetron sputtering for sintered Nd–Fe–B magnets

    Science.gov (United States)

    Chen, W.; Luo, J. M.; Guan, Y. W.; Huang, Y. L.; Chen, M.; Hou, Y. H.

    2018-05-01

    Dy films, deposited on the surface of sintered Nd–Fe–B magnets by magnetron sputtering, were employed for grain boundary diffusion source. High coercivity sintered Nd–Fe–B magnets were successfully prepared. Effects of sputtering power and grain boundary diffusion processes (GBDP) on the microstructure and magnetic properties were investigated in detail. The dense and uniform Dy films were beneficial to prepare high coercivity magnets by GBDP. The maximum coercivity value of 1189 kA m‑1 could be shown, which was an amplification of 22.3%, compared with that of as-prepared Nd–Fe–B magnet. Furthermore, the improved remanence and maximum energy product were also achieved through tuning grain boundary diffusion processes. Our results demonstrated that the formation of (Nd, Dy)2Fe14B shell surrounding Nd2Fe14B grains and fine, uniform and continuous intergranular RE-rich phases jointly contribute to the improved coercivity.

  20. Electrical properties of cadmium telluride films doped with antimony

    International Nuclear Information System (INIS)

    Atdaev, B.S.; Garyagdyev, G.; Grin', V.F.; Noskov, A.I.

    1989-01-01

    Effect of cadmium telluride doping with antimony on electric and photoelectric properties is investigated. Temperature dependence of dark (σ d ) and photoconductivity (σ p ) during excitation from the range of proper absorption in the temperature range 77-300 K and spectral distribution of photoconductivity at 300 K are investigated. It is shown that in the process of doping antimony diffusses intensively over CdTe grain boundaries, decreasing potential barriers between them and due to diffusion into CdTe grains it changes their electrical properties. The acceptor character of antimony impurity can be caused by antimony diffusion into tellurium sublattice owing to proximity of their ionic and covalent radii

  1. Magnetic properties of vanadium doped CdTe: Ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Goumrhar, F. [Laboratory of Physics of High Energy, Modeling & Simulations (LPHE-MS), Faculty of Sciences, Mohammed V University of Rabat, Av. Ibn Batouta, B.P. 1014 Rabat (Morocco); Bahmad, L., E-mail: bahmad@fsr.ac.ma [Laboratory of Magnetism and High Energy Physics (LMPHE-URAC12), Faculty of Sciences, Mohammed V University of Rabat, Av. Ibn Batouta, B.P. 1014 Rabat (Morocco); Mounkachi, O. [Material and Nanomaterial Center, MAScIR Fondation, Rabat (Morocco); Benyoussef, A. [Laboratory of Magnetism and High Energy Physics (LMPHE-URAC12), Faculty of Sciences, Mohammed V University of Rabat, Av. Ibn Batouta, B.P. 1014 Rabat (Morocco); Material and Nanomaterial Center, MAScIR Fondation, Rabat (Morocco); Hassan II Academy of Sciences and Technology, Rabat (Morocco)

    2017-04-15

    In this paper, we are applying the ab initio calculations to study the magnetic properties of vanadium doped CdTe. This study is based on the Korringa–Kohn–Rostoker method (KKR) combined with the coherent potential approximation (CPA), within the local density approximation (LDA). This method is called KKR-CPA-LDA. We have calculated and plotted the density of states (DOS) in the energy diagram for different concentrations of dopants. We have also investigated the magnetic and half-metallic properties of this compound and shown the mechanism of exchange interaction. Moreover, we have estimated the Curie temperature T{sub c} for different concentrations. Finally, we have shown how the crystal field and the exchange splittings vary as a function of the concentrations.

  2. The diffusional growth of a grain boundary crack

    International Nuclear Information System (INIS)

    Puls, M.P.; Dutton, R.

    1977-10-01

    This report considers the possibility of high temperature rupture occurring by a grain boundary diffusional mechanism. It is assumed that a pre-existing, intergranular crack grows by loss of atoms from the crack tip to the grain boundary. Rupture occurs when the crack has grown to a critical length. A theoretical treatment of the kinetics of crack growth is presented and equations are derived for the crack velocity and time to rupture. A comparison is made with a previous theoretical model developed by Charles, together with rupture data obtained experimentally for the nickel-based alloy, Nimonic 80A. We conclude that experimental verification of the theoretical models requires a comparison with crack velocity data rather than time to rupture data. (author)

  3. Grain boundary layer behavior in ZnO/Si heterostructure

    International Nuclear Information System (INIS)

    Liu Bingce; Liu Cihui; Yi Bo

    2010-01-01

    The grain boundary layer behavior in ZnO/Si heterostucture is investigated. The current-voltage (I-V) curves, deep level transient spectra (DLTS) and capacitance-voltage (C-V) curves are measured. The transport currents of ZnO/Si heterojunction are dominated by grain boundary layer as high densities of interfacial states existed. The interesting phenomenon that the crossing of In I-V curves of ZnO/Si heterojunction at various measurement temperatures and the decrease of its effective barrier height with the decrement of temperature are in contradiction with the ideal heterojunction thermal emission model is observed. The details will be discussed in the following. (semiconductor physics)

  4. Grain boundary embrittlement and cohesion enhancement in copper

    Energy Technology Data Exchange (ETDEWEB)

    Paxton, Anthony; Lozovoi, Alexander [Atomistic Simulation Centre, Queen' s University Belfast, BT7 1NN (United Kingdom); Schweinfest, Rainer [Science+Computing ag, Hagellocher Weg 71-5, 720270 T ubingen (Germany); Finnis, Michael [Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)

    2008-07-01

    There has been a long standing debate surrounding the mechanism of grain boundary embrittlement and cohesion enhancement in metals. Embrittlement can lead to catastrophic failure such as happened in the Hinkley Point disaster, or indeed in the case of the Titanic. This kind of embrittlement is caused by segregation of low solubility impurities to grain boundaries. While the accepted wisdom is that this is a phenomenon driven by electronic or chemical factors, using language such as charge transfer and electronegativity difference; we believe that in copper, at least, both cohesion enhancement and reduction are caused by a simple size effect. We have developed a theory that allows us to separate unambiguously, if not uniquely, chemical and structural factors. We have studied a large number of solutes in copper using first principles atomistic simulation to support this argument, and the results of these calculations are presented here.

  5. Formation of intra-island grain boundaries in pentacene monolayers.

    Science.gov (United States)

    Zhang, Jian; Wu, Yu; Duhm, Steffen; Rabe, Jürgen P; Rudolf, Petra; Koch, Norbert

    2011-12-21

    To assess the formation of intra-island grain boundaries during the early stages of pentacene film growth, we studied sub-monolayers of pentacene on pristine silicon oxide and silicon oxide with high pinning centre density (induced by UV/O(3) treatment). We investigated the influence of the kinetic energy of the impinging molecules on the sub-monolayer growth by comparing organic molecular beam deposition (OMBD) and supersonic molecular beam deposition (SuMBD). For pentacene films fabricated by OMBD, higher pentacene island-density and higher polycrystalline island density were observed on UV/O(3)-treated silicon oxide as compared to pristine silicon oxide. Pentacene films deposited by SuMBD exhibited about one order of magnitude lower island- and polycrystalline island densities compared to OMBD, on both types of substrates. Our results suggest that polycrystalline growth of single islands on amorphous silicon oxide is facilitated by structural/chemical surface pinning centres, which act as nucleation centres for multiple grain formation in a single island. Furthermore, the overall lower intra-island grain boundary density in pentacene films fabricated by SuMBD reduces the number of charge carrier trapping sites specific to grain boundaries and should thus help achieving higher charge carrier mobilities, which are advantageous for their use in organic thin-film transistors.

  6. Role of Grain Boundaries under Long-Time Radiation

    Science.gov (United States)

    Zhu, Yichao; Luo, Jing; Guo, Xu; Xiang, Yang; Chapman, Stephen Jonathan

    2018-06-01

    Materials containing a high proportion of grain boundaries offer significant potential for the development of radiation-resistant structural materials. However, a proper understanding of the connection between the radiation-induced microstructural behavior of a grain boundary and its impact at long natural time scales is still missing. In this Letter, point defect absorption at interfaces is summarized by a jump Robin-type condition at a coarse-grained level, wherein the role of interface microstructure is effectively taken into account. Then a concise formula linking the sink strength of a polycrystalline aggregate with its grain size is introduced and is well compared with experimental observation. Based on the derived model, a coarse-grained formulation incorporating the coupled evolution of grain boundaries and point defects is proposed, so as to underpin the study of long-time morphological evolution of grains induced by irradiation. Our simulation results suggest that the presence of point defect sources within a grain further accelerates its shrinking process, and radiation tends to trigger the extension of twin boundary sections.

  7. Tracer concentration contours in grain lattice and grain boundary diffusion

    International Nuclear Information System (INIS)

    Kim, Y. S.; Olander, D. R.

    1997-01-01

    Grain boundary diffusion plays a significant role in fission gas release, which is one of the crucial processes dominating nuclear fuel performance. Gaseous fission products such as Xe and Kr generated during nuclear fission have to diffuse in the grain lattice and the boundary inside fuel pellets before they reach the open spaces in a fuel rod. These processes can be studied by 'tracer diffusion' techniques, by which grain boundary diffusivity can be estimated and directly used for low burn-up fission gas release analysis. However, only a few models accounting for the both processes are available and mostly handle them numerically due to mathematical complexity. Also the numerical solution has limitations in a practical use. In this paper, an approximate analytical solution in case of stationary grain boundary in a polycrystalline solid is developed for the tracer diffusion techniques. This closed-form solution is compared to available exact and numerical solutions and it turns out that it makes computation not only greatly easier but also more accurate than previous models. It can be applied to theoretical modelings for low burn-up fission gas release phenomena and experimental analyses as well, especially for PIE (post irradiation examination). (author)

  8. The effects of anode material type on the optoelectronic properties of electroplated CdTe thin films and the implications for photovoltaic application

    Science.gov (United States)

    Echendu, O. K.; Dejene, B. F.; Dharmadasa, I. M.

    2018-03-01

    The effects of the type of anode material on the properties of electrodeposited CdTe thin films for photovoltaic application have been studied. Cathodic electrodeposition of two sets of CdTe thin films on glass/fluorine-doped tin oxide (FTO) was carried out in two-electrode configuration using graphite and platinum anodes. Optical absorption spectra of films grown with graphite anode displayed significant spread across the deposition potentials compared to those grown with platinum anode. Photoelectrochemical cell result shows that the CdTe grown with graphite anode became p-type after post-deposition annealing with prior CdCl2 treatment, as a result of carbon incorporation into the films, while those grown with platinum anode remained n-type after annealing. A review of recent photoluminescence characterization of some of these CdTe films reveals the persistence of a defect level at (0.97-0.99) eV below the conduction band in the bandgap of CdTe grown with graphite anode after annealing while films grown with platinum anode showed the absence of this defect level. This confirms the impact of carbon incorporation into CdTe. Solar cell made with CdTe grown with platinum anode produced better conversion efficiency compared to that made with CdTe grown using graphite anode, underlining the impact of anode type in electrodeposition.

  9. A constitutive model of nanocrystalline metals based on competing grain boundary and grain interior deformation mechanisms

    KAUST Repository

    Gurses, Ercan; El Sayed, Tamer S.

    2011-01-01

    In this work, a viscoplastic constitutive model for nanocrystalline metals is presented. The model is based on competing grain boundary and grain interior deformation mechanisms. In particular, inelastic deformations caused by grain boundary

  10. Effect of grain boundary structures on the behavior of He defects in Ni: An atomistic study

    Institute of Scientific and Technical Information of China (English)

    H F Gong; Y Yan; X S Zhang; W Lv; T Liu; Q S Ren

    2017-01-01

    We investigated the effect of grain boundary structures on the trapping strength of HeN (N is the number of helium atoms) defects in the grain boundaries of nickel.The results suggest that the binding energy of an interstitial helium atom to the grain boundary plane is the strongest among all sites around the plane.The HeN defect is much more stable in nickel bulk than in the grain boundary plane.Besides,the binding energy of an interstitial helium atom to a vacancy is stronger than that to a grain boundary plane.The binding strength between the grain boundary and the HeN defect increases with the defect size.Moreover,the binding strength of the HeN defect to the Σ3 (1 12)[110] grain boundary becomes much weaker than that to other grain boundaries as the defect size increases.

  11. Creep of quartz by dislocation and grain boundary processes

    Science.gov (United States)

    Fukuda, J. I.; Holyoke, C. W., III; Kronenberg, A. K.

    2015-12-01

    Wet polycrystalline quartz aggregates deformed at temperatures T of 600°-900°C and strain rates of 10-4-10-6 s-1 at a confining pressure Pc of 1.5 GPa exhibit plasticity at low T, governed by dislocation glide and limited recovery, and grain size-sensitive creep at high T, governed by diffusion and sliding at grain boundaries. Quartz aggregates were HIP-synthesized, subjecting natural milky quartz powder to T=900°C and Pc=1.5 GPa, and grain sizes (2 to 25 mm) were varied by annealing at these conditions for up to 10 days. Infrared absorption spectra exhibit a broad OH band at 3400 cm-1 due to molecular water inclusions with a calculated OH content (~4000 ppm, H/106Si) that is unchanged by deformation. Rate-stepping experiments reveal different stress-strain rate functions at different temperatures and grain sizes, which correspond to differing stress-temperature sensitivities. At 600-700°C and grain sizes of 5-10 mm, flow law parameters compare favorably with those for basal plasticity and dislocation creep of wet quartzites (effective stress exponents n of 3 to 6 and activation enthalpy H* ~150 kJ/mol). Deformed samples show undulatory extinction, limited recrystallization, and c-axis maxima parallel to the shortening direction. Similarly fine-grained samples deformed at 800°-900°C exhibit flow parameters n=1.3-2.0 and H*=135-200 kJ/mol corresponding to grain size-sensitive Newtonian creep. Deformed samples show some undulatory extinction and grain sizes change by recrystallization; however, grain boundary deformation processes are indicated by the low value of n. Our experimental results for grain size-sensitive creep can be compared with models of grain boundary diffusion and grain boundary sliding using measured rates of silicon grain boundary diffusion. While many quartz mylonites show microstructural and textural evidence for dislocation creep, results for grain size-sensitive creep may apply to very fine-grained (<10 mm) quartz mylonites.

  12. In-situ transmission electron microscopy study of glissile grain boundary dislocation relaxation in a near Σ = 3 {1 1 1} grain boundary in copper

    International Nuclear Information System (INIS)

    Couzinie, J.P.; Decamps, B.; Boulanger, L.; Priester, L.

    2005-01-01

    An in-situ annealing experiment has been performed on an intergranular dislocation configuration composed only of glissile grain boundary dislocations observed in a near Σ = 3 {1 1 1} grain boundary in copper. Relaxation phenomena are not obvious than those predicted by theoretical models. Upon annealing, glissile intergranular dislocations are shown to overcome dislocation obstacles by node movement leading to a decrease of the total grain boundary energy

  13. Semiconductor interfaces of polycrystalline CdTe thin-film solar cells. Characterization and modification of electronic properties

    International Nuclear Information System (INIS)

    Fritsche, J.

    2003-01-01

    In this thesis for the first time the electronic properties of the semiconductor interfaces in polycrystalline CdTe thin-film solar cells, as well as the morphological and electronic properties of the single semiconductor surfaces were systematically characterized by surface-sensitive measuring methods. The morphological surface properties were analyzed by scanning force microscopy. As substrate materials with SnO 2 /ITO covered glass was applied, where the CdS and CdTe layers were deposited. Furthermore the electronic and morphological material properties of differently treated SnO 2 surfaces were characterized. Beside the studies with scanning force microscopy sputtering depth profiles and X-ray photoelectron spectroscopy were measured

  14. Evolution of grain boundary character distributions in alloy 825 tubes during high temperature annealing: Is grain boundary engineering achieved through recrystallization or grain growth?

    International Nuclear Information System (INIS)

    Bai, Qin; Zhao, Qing; Xia, Shuang; Wang, Baoshun; Zhou, Bangxin; Su, Cheng

    2017-01-01

    Grain boundary engineering (GBE) of nickel-based alloy 825 tubes was carried out with different cold drawing deformations by using a draw-bench on a factory production line and subsequent annealing at various temperatures. The microstructure evolution of alloy 825 during thermal-mechanical processing (TMP) was characterized by means of the electron backscatter diffraction (EBSD) technique to study the TMP effects on the grain boundary network and the evolution of grain boundary character distributions during high temperature annealing. The results showed that the proportion of ∑ 3 n coincidence site lattice (CSL) boundaries of alloy 825 tubes could be increased to > 75% by the TMP of 5% cold drawing and subsequent annealing at 1050 °C for 10 min. The microstructures of the partially recrystallized samples and the fully recrystallized samples suggested that the proportion of low ∑ CSL grain boundaries depended on the annealing time. The frequency of low ∑ CSL grain boundaries increases rapidly with increasing annealing time associating with the formation of large-size highly-twinned grains-cluster microstructure during recrystallization. However, upon further increasing annealing time, the frequency of low ∑ CSL grain boundaries decreased markedly during grain growth. So it is concluded that grain boundary engineering is achieved through recrystallization rather than grain growth. - Highlights: •The grain boundary engineering (GBE) is applicable to 825 tubes. •GBE is achieved through recrystallization rather than grain growth. •The low ∑ CSL grain boundaries in 825 tubes can be increased to > 75%.

  15. The effect of electron scattering from disordered grain boundaries on the resistivity of metallic nanostructures

    International Nuclear Information System (INIS)

    Arenas, Claudio; Henriquez, Ricardo; Moraga, Luis; Muñoz, Enrique; Munoz, Raul C.

    2015-01-01

    Highlights: • Quantum theory of the resistivity arising from electron-grain boundary scattering in nanometric metallic structures. • The resistivity is controlled by the collective properties of the grain assembly, by the allowed Kronig-Penney (KP) bands and by the electron transmission probability across successive grains. • When the grain diameter d is larger than the electron mean free path l, the increase in resistivity arises mainly from a decrease of the number of states at the Fermi surface that are allowed KP bands. • When the grain diameter d is smaller than the electron mean free path l, the increase in resistivity arises primarily from Anderson localization caused by electron transmission across successive grains. - Abstract: We calculate the electrical resistivity of a metallic specimen, under the combined effects of electron scattering by impurities, grain boundaries, and rough surfaces limiting the film, using a quantum theory based upon the Kubo formalism. Grain boundaries are represented by a one-dimensional periodic array of Dirac delta functions separated by a distance “d” giving rise to a Kronig–Penney (KP) potential. We use the Green's function built from the wave functions that are solutions of this KP potential; disorder is included by incorporating into the theory the probability that an electron is transmitted through several successive grain boundaries. We apply this new theory to analyze the resistivity of samples S1, S2, S7 and S8 measured between 4 and 300 K reported in Appl. Surf. Science273, 315 (2013). Although both the classical and the quantum theories predict a resistivity that agrees with experimental data to within a few percent or better, the phenomena giving rise to the increase of resistivity over the bulk are remarkably different. Classically, each grain boundary contributes to the electrical resistance by reflecting a certain fraction of the incoming electrons. In the quantum description, there are states

  16. The effect of electron scattering from disordered grain boundaries on the resistivity of metallic nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Arenas, Claudio [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Blanco Encalada 2008, Casilla 487-3, Santiago 8370449 (Chile); Synopsys Inc., Avenida Vitacura 5250, Oficina 708, Vitacura, Santiago (Chile); Henriquez, Ricardo [Departamento de Física, Universidad Técnica Federico Santa María, Av. España 1680, Casilla 110-V, Valparaíso (Chile); Moraga, Luis [Universidad Central de Chile, Toesca 1783, Santiago (Chile); Muñoz, Enrique [Facultad de Física, Pontificia Universidad Católica de Chile, Casilla 306, Santiago 7820436 (Chile); Munoz, Raul C., E-mail: ramunoz@ing.uchile.cl [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Blanco Encalada 2008, Casilla 487-3, Santiago 8370449 (Chile)

    2015-02-28

    Highlights: • Quantum theory of the resistivity arising from electron-grain boundary scattering in nanometric metallic structures. • The resistivity is controlled by the collective properties of the grain assembly, by the allowed Kronig-Penney (KP) bands and by the electron transmission probability across successive grains. • When the grain diameter d is larger than the electron mean free path l, the increase in resistivity arises mainly from a decrease of the number of states at the Fermi surface that are allowed KP bands. • When the grain diameter d is smaller than the electron mean free path l, the increase in resistivity arises primarily from Anderson localization caused by electron transmission across successive grains. - Abstract: We calculate the electrical resistivity of a metallic specimen, under the combined effects of electron scattering by impurities, grain boundaries, and rough surfaces limiting the film, using a quantum theory based upon the Kubo formalism. Grain boundaries are represented by a one-dimensional periodic array of Dirac delta functions separated by a distance “d” giving rise to a Kronig–Penney (KP) potential. We use the Green's function built from the wave functions that are solutions of this KP potential; disorder is included by incorporating into the theory the probability that an electron is transmitted through several successive grain boundaries. We apply this new theory to analyze the resistivity of samples S1, S2, S7 and S8 measured between 4 and 300 K reported in Appl. Surf. Science273, 315 (2013). Although both the classical and the quantum theories predict a resistivity that agrees with experimental data to within a few percent or better, the phenomena giving rise to the increase of resistivity over the bulk are remarkably different. Classically, each grain boundary contributes to the electrical resistance by reflecting a certain fraction of the incoming electrons. In the quantum description, there are states

  17. Grain boundary structures in La2/3Ca1/3MnO3 thin films

    International Nuclear Information System (INIS)

    Miller, D. J.; Lin, Y.-K.; Vlasko-Vlasov, V.; Welp, U.

    1999-01-01

    As with many other oxide-based compounds that exhibit electronic behavior, structural defects have a strong influence on the electronic properties of the CMR manganites. In this work, the authors have studied the effect of grain boundaries on the transport properties and on the local orientation of magnetization. Thin films of the perovskite-related La 2/3 Ca 1/3 MnO 3 compound were deposited onto bicrystal substrates using pulsed laser deposition. Transport measurements showed some enhancement of magnetoresistance across the grain boundary. The structure of the boundary was evaluated by electron microscopy. In contrast with the highly meandering boundaries typically observed in bicrystals of high temperature superconductors, the boundaries in these films are relatively straight and well defined. However, magneto-optical imaging showed that the local magnetization was oriented out of the plane at the grain boundary while it was oriented within the plane in the grains on either side. This coordinated reorientation of local magnetization near the grain boundary leads to enhanced magnetoresistance across the boundary in low fields

  18. Wetting and crystallization at grain boundaries: Origin of aluminum-induced crystallization of amorphous silicon

    International Nuclear Information System (INIS)

    Wang, J.Y.; He, D.; Zhao, Y.H.; Mittemeijer, E.J.

    2006-01-01

    It has been shown experimentally that the grain boundaries in aluminium in contact with amorphous silicon are the necessary agents for initiation of the crystallization of silicon upon annealing temperatures as low as 438 K. Thermodynamic analysis has shown (i) that Si can 'wet' the Al grain boundaries due to the favorable Si/Al interface energy as compared to the Al grain-boundary energy and (ii) that Si at the Al grain boundaries can maintain its amorphous state up to a thickness of about 1.0 nm. Beyond that thickness crystalline Si develops at the Al grain boundaries

  19. Stacking fault tetrahedra formation in the neighbourhood of grain boundaries

    CERN Document Server

    Samaras, M; Van Swygenhoven, H; Victoria, M

    2003-01-01

    Large scale molecular dynamics computer simulations are performed to study the role of the grain boundary (GB) during the cascade evolution in irradiated nanocrystalline Ni. At all primary knock-on atom (PKA) energies in cascades near GBs, the damage produced after cooling down is vacancy dominated. Truncated stacking fault tetrahedra (TSFTs) are easily formed at 10 keV and higher PKA energies. At the higher energies a complex partial dislocation network forms, consisting of TSFTs. The GB acts as an interstitial sink without undergoing major structural changes.

  20. Microcrystalline silicon, grain boundaries and role of oxygen

    Czech Academy of Sciences Publication Activity Database

    Kočka, Jan; Stuchlíková, The-Ha; Ledinský, Martin; Stuchlík, Jiří; Mates, Tomáš; Fejfar, Antonín

    2009-01-01

    Roč. 93, č. 8 (2009), s. 1444-1447 ISSN 0927-0248 R&D Projects: GA MŠk(CZ) LC06040; GA AV ČR KAN400100701; GA ČR(CZ) GD202/05/H003; GA MŠk LC510; GA AV ČR IAA1010413 Institutional research plan: CEZ:AV0Z10100521 Keywords : microcrystalline silicon * grain boundaries * electronic transport * hydrogen * oxygen Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.858, year: 2009

  1. Long time scale simulation of a grain boundary in copper

    DEFF Research Database (Denmark)

    Pedersen, A.; Henkelman, G.; Schiøtz, Jakob

    2009-01-01

    A general, twisted and tilted, grain boundary in copper has been simulated using the adaptive kinetic Monte Carlo method to study the atomistic structure of the non-crystalline region and the mechanism of annealing events that occur at low temperature. The simulated time interval spanned 67 mu s...... was also observed. In the final low-energy configurations, the thickness of the region separating the crystalline grains corresponds to just one atomic layer, in good agreement with reported experimental observations. The simulated system consists of 1307 atoms and atomic interactions were described using...

  2. Grain boundary precipitation in an austenitic stainless steel

    International Nuclear Information System (INIS)

    Jones, A.R.; Howell, P.R.; Ralph, B.

    The precipitation of second phase particles of niobium carbide in an austenitic stainless steel is shown to be considerably influenced by the degree of deformation introduced prior to the ageing treatment. Sites for the nucleation of second phase particles are identified and the importance of one type of nucleation site, extrinsic dislocations, to the evolution of the final boundary precipitate distributions is emphasized. Further, it is shown that the presence of a grain boundary can effect precipitation processes for some considerable distance into the matrix on either side of the boundary. (author)

  3. Molecular Dynamics Simulations of Grain Boundary and Bulk Diffusion in Metals.

    Science.gov (United States)

    Plimpton, Steven James

    Diffusion is a microscopic mass transport mechanism that underlies many important macroscopic phenomena affecting the structural, electrical, and mechanical properties of metals. This thesis presents results from atomistic simulation studies of diffusion both in bulk and in the fast diffusion paths known as grain boundaries. Using the principles of molecular dynamics single boundaries are studied and their structure and dynamic properties characterized. In particular, tilt boundary bicrystal and bulk models of fcc Al and bcc alpha-Fe are simulated. Diffusion coefficients and activation energies for atomic motion are calculated for both models and compared to experimental data. The influence of the interatomic pair potential on the diffusion is studied in detail. A universal relation between the melting temperature that a pair potential induces in a simulated bulk model and the potential energy barrier height for atomic hopping is derived and used to correlate results for a wide variety of pair potentials. Using these techniques grain boundary and bulk diffusion coefficients for any fcc material can be estimated from simple static calculations without the need to perform more time-consuming dynamic simulations. The influences of two other factors on grain boundary diffusion are also studied because of the interest of the microelectronics industry in the diffusion related reliability problem known as electromigration. The first factor, known to affect the self diffusion rate of Al, is the presence of Cu impurity atoms in Al tilt boundaries. The bicrystal model for Al is seeded randomly with Cu atoms and a simple hybrid Morse potential used to model the Al-Cu interaction. While some effect due to the Cu is noted, it is concluded that pair potentials are likely an inadequate approximation for the alloy system. The second factor studied is the effect of the boundary orientation angle on the diffusion rate. Symmetric bcc Fe boundaries are relaxed to find optimal

  4. On the search for experimentally observed grain boundary phase transitions

    International Nuclear Information System (INIS)

    Balluffi, R.W.; Hsieh, T.E.

    1987-07-01

    The phase space for a heterogeneous system containing a grain boundary involves a relatively large number of variables (i.e., at least six plus the number of components), and it is therefore conceptually possible to induce a large variety of grain boundary phase transitions by selectively varying these parameters. Despite this, a review of the literature reveals that there have been virtually no clear-cut experimental observations of transitions reported in which the boundary structure has been observed as a function of time under well defined conditions. In current work, we are searching for roughening/faceting transitions and melting transitions for boundaries in Al by hot stage transmission electron microscopy. A clear example of a reversible roughening/faceting transition has been found. No evidence for melting has been found for temperatures as high as 0.96 T/sub m/ (by monitoring GBD core delocalization in several special boundaries with Σ ≤ 13) or 0.999 T/sub m/ (by observing the local diffraction contrast at general boundaries in polycrystalline specimens)

  5. The growth mechanism of grain boundary carbide in Alloy 690

    International Nuclear Information System (INIS)

    Li, Hui; Xia, Shuang; Zhou, Bangxin; Peng, Jianchao

    2013-01-01

    The growth mechanism of grain boundary M 23 C 6 carbides in nickel base Alloy 690 after aging at 715 °C was investigated by high resolution transmission electron microscopy. The grain boundary carbides have coherent orientation relationship with only one side of the matrix. The incoherent phase interface between M 23 C 6 and matrix was curved, and did not lie on any specific crystal plane. The M 23 C 6 carbide transforms from the matrix phase directly at the incoherent interface. The flat coherent phase interface generally lies on low index crystal planes, such as (011) and (111) planes. The M 23 C 6 carbide transforms from a transition phase found at curved coherent phase interface. The transition phase has a complex hexagonal crystal structure, and has coherent orientation relationship with matrix and M 23 C 6 : (111) matrix //(0001) transition //(111) carbide , ¯ > matrix // ¯ 10> transition // ¯ > carbide . The crystal lattice constants of transition phase are c transition =√(3)×a matrix and a transition =√(6)/2×a matrix . Based on the experimental results, the growth mechanism of M 23 C 6 and the formation mechanism of transition phase are discussed. - Highlights: • A transition phase was observed at the coherent interfaces of M 23 C 6 and matrix. • The transition phase has hexagonal structure, and is coherent with matrix and M 23 C 6 . • The M 23 C 6 transforms from the matrix directly at the incoherent phase interface

  6. A Study of diffusion and grain boundaries in ionic compounds by the molecular dynamic method

    International Nuclear Information System (INIS)

    Karakasidis, Theodoros

    1995-01-01

    In the first part, we present a model of variable cationic charges based on a rigid ion potential. In order to implement the model we performed static and dynamic simulations in calcium fluoride. The structural properties do not depend on the way the model is adjusted but the anion diffusion and the high frequency dielectric constant do. These results allowed to specify the criteria to adjust the variable charge model. As indicated by the behaviour of optical phonons this model introduced a supplementary polarisation mechanism to the rigid ion model. In the second part of this work, we studied the structural and diffusional behaviour of a high angle tilt grain boundary in NiO by molecular dynamics, using a usual rigid ion model. We examined structures with and without point defects between 0 K and 2500 K. The structure without defects presents always the lowest potential energy. In the others structures the defects can cluster and sometimes cause local changes in the boundary. Computer simulated images of high resolution electron microscopy, produced using these structures, present a similarity with the experimental ones. We calculated in the same boundary the diffusion coefficient of a doubly charged nickel vacancy between 2250 K and 2650 K. The atomic trajectories reveal the existence of preferential migration paths for the vacancy. The grain boundary diffusion is slightly anisotropic which is in agreement with an extrapolation of experimental results. A similar study in the volume reveals a migration energy higher than in the grain boundary. The calculated quantities allow for an estimation of the nickel diffusion acceleration due to the boundary. This acceleration is significant, but lower than the one measured by certain authors in polycrystalline, NiO; other authors studying bicrystals have not observed any acceleration. (author) [fr

  7. Intergranular fracture stress and phosphorus grain boundary segregation of a Mn-Ni-Mo steel

    International Nuclear Information System (INIS)

    Naudin, C.; Frund, J.M.; Pineau, A.

    1999-01-01

    Nuclear Reactor Pressure Vessel (RPV) steel A508 class 3 which is a low alloyed steel is not usually sensitive to reversible temper embrittlement when properly heat treated. However heterogeneous zones may be present in particular near the inner side of the vessel. These zones result from the segregation of the alloying elements (C, Mn, Ni, Mo) and impurities (S, P) taking place during solidification of the material. They are called segregated zones (or ghost lines). They can reach 2 mm thick along the radius and 30 mm long through the circumferential direction. Their susceptibility to reversible temper embrittlement is mainly due to grain boundary phosphorus segregation triggering brittle intergranular fracture when the material is tested at low temperature. In this material like in other steels the influence of some other alloying elements (Mo, Mn...) is clearly significant and should also be taken into account. But phosphorus effect has proved to be predominant. The aim of the present study is therefore to find out a quantitative relationship between grain boundary phosphorus segregation and critical intergranular fracture stress. A synthetic steel with a chemical composition representative of an average segregated zone was prepared for the present study. A number of heat treatments were applied to reach different embrittlement conditions. Then brittle fracture properties were obtained by performing cryogenic fracture tests on notched tensile specimens while the corresponding grain boundary phosphorus levels were measured by Auger electron spectroscopy. Systematic fractographic observations were carried out. Moreover an attempt to determine the influence of temperature on the critical intergranular fracture stress was made

  8. The influence of vortex pinning and grain boundary structure on critical currents across grain boundaries in YBa2Cu3Ox

    International Nuclear Information System (INIS)

    Miller, D. J.

    1998-01-01

    We have used studies of single grain boundaries in YBCO thin films and bulk bicrystals to study the influence of vortex pinning along a grain boundary on dissipation. The critical current density for transport across grain boundaries in thin films is typically more than an order of magnitude larger than that measured for transport across grain boundaries in bulk samples. For low disorientation angles, the difference in critical current density within the grains that form the boundary can contribute to the substantial differences in current density measured across the boundary. However, substantial differences exist in the critical current density across boundaries in thin film compared to bulk bicrystals even in the higher angle regime in which grain boundary dissipation dominates. The differences in critical current density in this regime can be understood on the basis of vortex pinning along the boundary

  9. Molecular dynamics study of the role of symmetric tilt grain boundaries on the helium distribution in nickel

    Science.gov (United States)

    Torres, E.; Pencer, J.

    2018-04-01

    Helium impurities, from either direct implantation or transmutation reactions, have been associated with embrittlement in nickel-based alloys. Helium has very low solubility in nickel, and has been found to aggregate at lattice defects such as vacancies, dislocations, and grain boundaries. The retention and precipitation of helium in nickel-based alloys have deleterious effects on the material mechanical properties. However, the underlying mechanisms that lead to helium effects in the host metal are not fully understood. In the present work, we investigate the role of symmetric tilt grain boundary (STGB) structures on the distribution of helium in nickel using molecular dynamics simulations. We investigate the family of STGBs specific to the 〈 110 〉 tilt axis. The present results indicate that accumulation of helium at the grain boundary may be modulated by details of grain boundary geometry. A plausible correlation between the grain boundary energy and misorientation with the accumulation and mobility of helium is proposed. Small clusters with up to 6 helium atoms show significant interstitial mobility in the nickel bulk, but also become sites for nucleation and grow of more stable helium clusters. High-energy GBs are found mainly populated with small helium clusters. The high mobility of small clusters along the GBs indicates the role of these GBs as fast two-dimensional channels for diffusion. In contrast, the accumulation of helium in large helium clusters at low-energy STGB creates a favorable environment for the formation of large helium bubbles, indicating a potential role for low-energy STGB in promoting helium-induced GB embrittlement.

  10. Tuning optical properties of water-soluble CdTe quantum dots for biological applications

    Energy Technology Data Exchange (ETDEWEB)

    Schulze, Anne S.; Tavernaro, Isabella; Machka, Friederike [Justus-Liebig-University Giessen, Institute of Inorganic and Analytical Chemistry (Germany); Dakischew, Olga; Lips, Katrin S. [Justus-Liebig-University Giessen, Laboratory of Experimental Trauma Surgery (Germany); Wickleder, Mathias S., E-mail: mathias.wickleder@anorg.chemie.uni-giessen.de [Justus-Liebig-University Giessen, Institute of Inorganic and Analytical Chemistry (Germany)

    2017-02-15

    In this study, two different synthetic methods in aqueous solution are presented to tune the optical properties of CdTe and CdSe semiconductor nanoparticles. Additionally, the influence of different temperatures, pressures, precursor ratios, surface ligands, bases, and core components in the synthesis was investigated with regard to the particle sizes and optical properties. As a result, a red shift of the emission and absorption maxima with increasing reaction temperature (100 to 220°C), pressure (1 to 25 bar), and different ratios of core components of alloyed semiconductor nanoparticles could be observed without a change of the particle size. An increase in particle size from 2.5 to 5 nm was only achieved by variation of the mercaptocarboxylic acid ligands in combination with the reaction time and used base. To get a first hint on the cytotoxic effects and cell uptake of the synthesized quantum dots, in vitro tests mesenchymal stem cells (MSCs) were carried out.

  11. Optical properties and surface topography of CdCl2 activated CdTe thin films

    Science.gov (United States)

    Patel, S. L.; Purohit, A.; Chander, S.; Dhaka, M. S.

    2018-05-01

    The effect of post-CdCl2 heat treatment on optical properties and surface topography of evaporated CdTe thin films is investigated. The pristine and thermally annealed films were subjected to UV-Vis spectrophotometer and atomic force microscopy (AFM) to investigate the optical properties and surface topography, respectively. The absorbance is found to be maximum (˜90%) at 320°C temperature and transmittance found to be minimum and almost constant in ultraviolet and visible regions. The direct band gap is increased from 1.42 eV to 2.12 eV with post-CdCl2 annealing temperature. The surface topography revealed that the uniformity is improved with annealing temperature and average surface roughness is found in the range of 83.3-144.3 nm as well as grains have cylindrical hill-like shapes. The investigated results indicate that the post-CdCl2 treated films annealed at 320°C may be well-suitable for thin film solar cells as an absorber layer.

  12. Grain boundary effects on dielectric, infrared and Raman response of SrTiO.sub.3./sub. nanograin ceramics

    Czech Academy of Sciences Publication Activity Database

    Petzelt, Jan; Ostapchuk, Tetyana; Gregora, Ivan; Savinov, Maxim; Chvostová, Dagmar; Liu, J.; Shen, Z.

    2006-01-01

    Roč. 26, - (2006), s. 2855-2859 ISSN 0955-2219 R&D Projects: GA ČR(CZ) GA202/04/0993; GA MŠk(CZ) OC 525.20 Institutional research plan: CEZ:AV0Z10100520 Keywords : SrTiO 3 * grain boundaries * spectroscopy * dielectric properties * ferroelectric properties Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.576, year: 2006

  13. The helium effect at grain boundaries in Fe-Cr alloys: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Zemła, M.R., E-mail: marcin.zemla@wimpw.edu.pl [Faculty of Materials Science and Engineering, Warsaw University of Technology, Wołoska 141, 02-507 Warsaw (Poland); Wróbel, J.S.; Wejrzanowski, T. [Faculty of Materials Science and Engineering, Warsaw University of Technology, Wołoska 141, 02-507 Warsaw (Poland); Nguyen-Manh, D. [CCFE, Culham Science Centre, Abingdon, Oxon OX14 3DB (United Kingdom); Kurzydłowski, K.J. [Faculty of Materials Science and Engineering, Warsaw University of Technology, Wołoska 141, 02-507 Warsaw (Poland)

    2017-02-15

    Helium is produced in the structural materials in nuclear power plants by nuclear transmutation following neutron irradiation. Since the solubility of helium in all metals is extremely low, helium tends to be trapped at defects such as vacancies, dislocations and grain boundaries, which cause material embrittlement. Density functional theory (DFT) calculations were performed in order to investigate the helium effect at grain boundaries (GBs) in iron-chromium alloys. Both cohesive energy and magnetic properties at symmetric Σ3(1 1 1) and Σ5(2 1 0) tilt Fe GBs are studied in the presence of Cr and He atoms. It is found that the presence of Cr atoms increases cohesive energy, at different He concentrations, and strongly influences magnetic properties at the GBs. The effect of the segregation energy of helium atom as a function of the different positions of Cr atoms located inside/outside a GB has been considered. Results of the present first-principles study enable one to clarify the role of Cr in understanding the helium effect in Fe-Cr-based alloys.

  14. Segregation and Migration of the Oxygen Vacancies in the 3 (111) Tilt Grain Boundaries of Ceria

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Fenglin [Univ. of Tennessee, Knoxville, TN (United States); Liu, Bin [Univ. of Tennessee, Knoxville, TN (United States); Zhang, Yanwen [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Weber, William J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2016-03-01

    In nanocrystalline materials, defect-grain boundary (GB) interaction plays a key role in determining the structure stability, as well as size-dependent ionic, electronic, magnetic and chemical properties. In this study, we systematically investigated using density functional theory segregation and migration of oxygen vacancies at the Σ3 [110] / (111) grain boundary of ceria. Three oxygen layers near the GB are predicted to be segregation sites for oxygen vacancies. Moreover, the presence of oxygen vacancies stabilizes this tilt GB at a low Fermi level and/or oxygen poor conditions. An atomic strain model was proposed to rationalize layer dependency of the relaxation energy for +2 charged oxygen vacancy. The structural origin of large relaxation energies at layers 1 and 2 was determined to be free-volume space that induces ion relaxation towards the GB. Our results not only pave the way for improving the oxygen transport near GBs of ceria, but also provide important insights into engineering the GB structure for better ionic, magnetic and chemical properties of nanocrystalline ceria.

  15. Electronic and atomic structures of KFe2Se2 grain boundaries

    International Nuclear Information System (INIS)

    Fan, Wei; Liu, Da-Yong; Zeng, Zhi

    2014-01-01

    Highlights: •Twist grain boundary has lower grain-boundary energy. •Twist grain-boundary has similar electronic structure to that in crystal. •Charge and magnetic-moment fluctuations are large within tilt grain boundary. •Bi-collinear AFM is most stable even with existence of grain boundary. •Insulating Fe-vacancy phase is stable with existence of twist grain boundary. -- Abstract: The electronic and atomic structures of the twist and tilt grain boundaries (GB) of the iron-based superconductor KFe 2 Se 2 are studied based on the simulations of the first principles density functional theory. Our results have clarified that the Σ5[0 0 1] twist grain boundary of KFe 2 Se 2 with layered structure has the lower grain-boundary energy. The local structure and the main features of the basic electronic structure within the [0 0 1] twist grain-boundary region have small differences compared with those in KFe 2 Se 2 crystal. The large fluctuations of the charges and magnetic moments are found in the [0 0 1] tilt grain-boundary regions, especially the former are more prominent. The bi-collinear anti-ferromagnetic order is the most stable magnetic order even with grain boundaries in the bulk. The √(5)a×√(5)a superstructure of Fe-vacancies in K 2 Fe 4 Se 5 phase is intrinsically related to the coincident-site lattice of Σ5[0 0 1] twist grain boundary

  16. Multiscale model of metal alloy oxidation at grain boundaries

    International Nuclear Information System (INIS)

    Sushko, Maria L.; Alexandrov, Vitaly; Schreiber, Daniel K.; Rosso, Kevin M.; Bruemmer, Stephen M.

    2015-01-01

    High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides. The simulations further demonstrate that the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr 2 O 3 . This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl 2 O 4 . Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3–10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr 2 O 3 has a plate-like structure with 1.2–1.7 nm wide pores running along the grain boundary, while NiAl 2 O 4 has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the perpendicular direction providing an additional

  17. Creep crack extension by grain-boundary cavitation

    International Nuclear Information System (INIS)

    Bassani, J.L.

    1981-01-01

    Recent work by Riedel and coworkers has led to various descriptions of stationary and moving crack tip fields under creep conditions. For stationary and growing cracks, several flow mechanisms (e.g., elastic, time-independent plastic, primary creep, and secondary creep) can dictate the analytical form of the crack tip field. In this paper, relationship between overall loading and crack velocities are modelled based upon grain-boundary cavity growth and coalescence within the zone of concentrated strain in the crack tip field. Coupled diffusion and creep growth of the cavities is considered. Overall crack extension is taken to be intermittent on a size scale equivalent to the size of a grain. Numerical results are presented for a center-cracked panel of 304 stainless steel. (author)

  18. Low-Voltage High-Performance UV Photodetectors: An Interplay between Grain Boundaries and Debye Length.

    Science.gov (United States)

    Bo, Renheng; Nasiri, Noushin; Chen, Hongjun; Caputo, Domenico; Fu, Lan; Tricoli, Antonio

    2017-01-25

    Accurate detection of UV light by wearable low-power devices has many important applications including environmental monitoring, space to space communication, and defense. Here, we report the structural engineering of ultraporous ZnO nanoparticle networks for fabrication of very low-voltage high-performance UV photodetectors. A record high photo- to dark-current ratio of 3.3 × 10 5 and detectivity of 3.2 × 10 12 Jones at an ultralow operation bias of 2 mV and low UV-light intensity of 86 μW·cm -2 are achieved by controlling the interplay between grain boundaries and surface depletion depth of ZnO nanoscale semiconductors. An optimal window of structural properties is determined by varying the particle size of ultraporous nanoparticle networks from 10 to 42 nm. We find that small electron-depleted nanoparticles (≤40 nm) are necessary to minimize the dark-current; however, the rise in photocurrent is tampered with decreasing particle size due to the increasing density of grain boundaries. These findings reveal that nanoparticles with a size close to twice their Debye length are required for high photo- to dark-current ratio and detectivity, while further decreasing their size decreases the photodetector performance.

  19. Wetting and premelting of triple junctions and grain boundaries in the Al-Zn alloys

    International Nuclear Information System (INIS)

    Straumal, B.; Kogtenkova, O.; Protasova, S.; Mazilkin, A.; Zieba, P.; Czeppe, T.; Wojewoda-Budka, J.; Faryna, M.

    2008-01-01

    Phase transitions in grain boundaries (GBs) and GB triple junctions (TJs) can change drastically the properties of polycrystals. The GB and TJ wetting phase transition can occur in the two-phase area of the bulk phase diagram where the liquid and solid phases are in equilibrium. The GB and TJ wetting tie-lines can continue in one-phase area of the bulk phase diagram as a GB or TJ solidus line. This line represents the GB or TJ premelting phase transition. The structure and composition of grain boundaries and GB triple junctions were studied by high-resolution electron microscopy and analytical transmission electron microscopy in the Al-5 at.% Zn polycrystals and by differential scanning calorimetry (DSC) in the Al-7.5 at.% Zn polycrystals. Between bulk solidus and GB or TJ solidus the metastable Zn-rich β m -phase was observed in the GB triple junctions of quenched samples. This phase appears neither in the samples annealed above the bulk solidus nor in those annealed below the GB solidus. Zn-content in this β m -phase corresponds to that of bulk liquidus. This is a structural indication that if the melt wets the GBs or TJs, the GB (or TJ) solidus line appears in the bulk phase diagram, and the liquid-like phase exists in GBs and TJs between bulk solidus and GB (or TJ) solidus lines. The structural observation of this phase is also supported by our data obtained by means of DSC

  20. Atomic investigation of alloying Cr, Ti, Y additions in a grain boundary of vanadium

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Pengbo, E-mail: zhangpb@dlmu.edu.cn [Department of Physics, Dalian Maritime University, Dalian 116026 (China); Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024 (China); Li, Xiaojie; Zhao, Jijun [Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024 (China); Zheng, Pengfei; Chen, Jiming [Southwestern Institute of Physics, Chengdu 610041 (China)

    2016-01-15

    The effect of alloying additions (Cr, Ti and Y) in a vanadium (V) ∑3 (111) grain boundary (GB) is investigated by first-principles calculations. To determine site preference and segregation properties of Cr, Ti and Y in the GB and bulk, we calculate the formation energies and segregation energies for different interstitial and substitutional sites. Cr/Ti/Y atom prefers to segregate to the substitutional sites of the GB from bulk environment, whereas Cr segregation to GB is very weak. Based on the Rice and Wang's model, Cr acts as the GB cohesion, while Ti and Y are strong embrittlers. The analysis of atomic and electronic structures provides a reasonable expansion for the embrittlement behavior. Moreover, the effect of Cr, Ti and Y in the GB on solution of interstitial impurities C, N, O, H, and He are determined. The results show that Cr restrains solution of these impurities in the GB, while Ti tends to form Ti–N complex by absorbing N impurities and Y can absorbs O and He impurities. The present calculations are helpful for understanding the behavior of alloying Cr, Ti, Y additions at the grain boundary of vanadium.

  1. Crystalline orientation dependent photoresponse and heterogeneous behaviors of grain boundaries in perovskite solar cells

    Science.gov (United States)

    Jiang, Chuanpeng; Zhang, Pengpeng

    2018-02-01

    Using photoconductive atomic force microscopy and Kelvin probe force microscopy, we characterize the local electrical properties of grains and grain boundaries of organic-inorganic hybrid perovskite (CH3NH3PbI3) thin films on top of a poly(3,4-ethylenedioxythiophene)-polystyrene sulfonate (PEDOT:PSS)/ITO substrate. Three discrete photoconductivity levels are identified among perovskite grains, likely corresponding to the crystal orientation of each grain. Local J-V curves recorded on these grains further suggest an anti-correlation behavior between the short circuit current (JSC) and open circuit voltage (VOC). This phenomenon can be attributed to diffusion-limited surface recombination at the non-selective perovskite-tip contact, where a higher carrier mobility established in the perovskite grain results in an enhanced surface recombination and thus a lower VOC. In addition, the photoresponse of perovskite films displays a pronounced heterogeneity across the grain boundaries, with the boundaries formed between grains of the same photoconductivity level displaying even enhanced photocurrent and open circuit voltage compared to those of the adjacent grain interiors. These observations highlight the significance of controlling the microstructure of perovskite thin films, which will be a necessary route for further improving the efficiency of perovskite solar cells.

  2. Doping properties of cadmium-rich arsenic-doped CdTe single crystals: Evidence of metastable AX behavior

    Science.gov (United States)

    Nagaoka, Akira; Kuciauskas, Darius; Scarpulla, Michael A.

    2017-12-01

    Cd-rich composition and group-V element doping are of interest for simultaneously maximizing the hole concentration and minority carrier lifetime in CdTe, but the critical details concerning point defects are not yet fully established. Herein, we report on the properties of arsenic doped CdTe single crystals grown from Cd solvent by the travelling heater method. The photoluminescence spectra and activation energy of 74 ± 2 meV derived from the temperature-dependent Hall effect are consistent with AsTe as the dominant acceptor. Doping in the 1016 to 1017/cm3 range is achieved for measured As concentrations between 1016 and 1020/cm3 with the highest doping efficiency of 40% occurring near 1017 As/cm3. We observe persistent photoconductivity, a hallmark of light-induced metastable configuration changes consistent with AX behavior. Additionally, quenching experiments reveal at least two mechanisms of increased p-type doping in the dark, one decaying over 2-3 weeks and the other persisting for at least 2 months. These results provide essential insights for the application of As-doped CdTe in thin film solar cells.

  3. Effect of Annealing on the Properties of Antimony Telluride Thin Films and Their Applications in CdTe Solar Cells

    Directory of Open Access Journals (Sweden)

    Zhouling Wang

    2014-01-01

    Full Text Available Antimony telluride alloy thin films were deposited at room temperature by using the vacuum coevaporation method. The films were annealed at different temperatures in N2 ambient, and then the compositional, structural, and electrical properties of antimony telluride thin films were characterized by X-ray fluorescence, X-ray diffraction, differential thermal analysis, and Hall measurements. The results indicate that single phase antimony telluride existed when the annealing temperature was higher than 488 K. All thin films exhibited p-type conductivity with high carrier concentrations. Cell performance was greatly improved when the antimony telluride thin films were used as the back contact layer for CdTe thin film solar cells. The dark current voltage and capacitance voltage measurements were performed to investigate the formation of the back contacts for the cells with or without Sb2Te3 buffer layers. CdTe solar cells with the buffer layers can reduce the series resistance and eliminate the reverse junction between CdTe and metal electrodes.

  4. High angle grain boundaries as sources or sinks for point defects

    Energy Technology Data Exchange (ETDEWEB)

    Balluffi, R.W.

    1979-09-01

    A secondary grain boundary dislocation climb model for high angle grain boundaries as sources/sinks for point defects is described in the light of recent advances in our knowledge of grain boundary structure. Experimental results are reviewed and are then compared with the expected behavior of the proposed model. Reasonably good consistency is found at the level of our present understanding of the subject. However, several gaps in our present knowledge still exist, and these are identified and discussed briefly.

  5. Energy scales in YBaCuO grain boundary biepitaxial Josephson junctions

    Energy Technology Data Exchange (ETDEWEB)

    Tafuri, F., E-mail: tafuri@na.infn.it [Dip. Ingegneria dell' Informazione, Seconda Universita di Napoli, 81031 Aversa (CE) (Italy); CNR-SPIN, UOS Napoli, Monte S. Angelo via Cinthia, 80126 Napoli (Italy); Dip. Scienze Fisiche, Universita di Napoli Federico II, Monte S. Angelo via Cinthia, 80126 Napoli (Italy); Stornaiuolo, D. [DPMC, University of Geneva, 24 Quai Ernest-Ansermet, 1211 Geneva 4 (Switzerland); CNR-SPIN, UOS Napoli, Monte S. Angelo via Cinthia, 80126 Napoli (Italy); Lucignano, P. [CNR-ISC, sede di Tor Vergata, Via del Fosso del Cavaliere 100, 00133 Roma (Italy); Dip. Scienze Fisiche, Universita di Napoli Federico II, Monte S. Angelo via Cinthia, 80126 Napoli (Italy); Galletti, L. [Dip. Scienze Fisiche, Universita di Napoli Federico II, Monte S. Angelo via Cinthia, 80126 Napoli (Italy); Longobardi, L. [Dip. Ingegneria dell' Informazione, Seconda Universita di Napoli, 81031 Aversa (CE) (Italy); Massarotti, D. [Dip. Scienze Fisiche, Universita di Napoli Federico II, Monte S. Angelo via Cinthia, 80126 Napoli (Italy); CNR-SPIN, UOS Napoli, Monte S. Angelo via Cinthia, 80126 Napoli (Italy); Montemurro, D. [NEST and Scuola Normale Superiore, Piazza San Silvestro 12, I-56127 Pisa (Italy); Papari, G. [INPAC - Institute for Nanoscale Physics and Chemistry, Nanoscale Superconductivity and Magnetism Pulsed Fields Group, K.U. Leuven, Celestijnenlaan 200 D, B-3001 Leuven (Belgium); Dip. Scienze Fisiche, Universita di Napoli Federico II, Monte S. Angelo via Cinthia, 80126 Napoli (Italy); Barone, A.; Tagliacozzo, A. [Dip. Scienze Fisiche, Universita di Napoli Federico II, Monte S. Angelo via Cinthia, 80126 Napoli (Italy); CNR-SPIN, UOS Napoli, Monte S. Angelo via Cinthia, 80126 Napoli (Italy)

    2012-09-15

    Self-assembled nanoscale channels may naturally arise in the growth process of grain boundaries (GBs) in high critical temperature superconductor (HTS) systems, and deeply influence the transport properties of the GB Josephson junctions (JJs). By isolating nano-channels in YBCO biepitaxial JJs and studying their properties, we sort out specific fingerprints of the mesoscopic nature of the contacts. The size of the channels combined to the characteristic properties of HTS favors a special regime of the proximity effect, where normal state coherence prevails on the superconducting coherence in the barrier region. Resistance oscillations from the current-voltage characteristic encode mesoscopic information on the junction and more specifically on the minigap induced in the barrier. Thouless energy emerges as a characteristic energy of these types of Josephson junctions. Possible implications on the understanding of coherent transport of quasiparticles in HTS and of the dissipation mechanisms are discussed, along with elements to take into account when designing HTS nanostructures.

  6. Complementary AES and AEM of grain boundary regions in irradiated γ'-strengthened alloys

    International Nuclear Information System (INIS)

    Farrell, K.; Kishimoto, N.; Clausing, R.E.; Heatherly, L.; Lehman, G.L.

    1986-01-01

    Two microchemical analysis techniques are used to measure solute segregation at grain boundaries in two γ'-strengthened, fcc Fe-Ni-Cr alloys that display radiation-induced intergranular fracture. Scanning Auger electron spectroscopy (AES) of grain boundary fracture surfaces and analytical electron microscopy (AEM) of intact grain boundaries using energy-dispersive x-ray spectroscopy show good agreement on the nature and extent of segregation. The elements Ni, Si, Ti, and Mo are found to accumulate in G, Laves and γ' phases on the grain boundaries. Segregation of P is detected by AES. The complementary features of the two analytical techniques are discussed briefly

  7. Atomic scale study of grain boundary segregation before carbide nucleation in Ni-Cr-Fe Alloys

    Science.gov (United States)

    Li, Hui; Xia, Shuang; Liu, Wenqing; Liu, Tingguang; Zhou, Bangxin

    2013-08-01

    Three dimensional chemical information concerning grain boundary segregation before carbide nucleation was characterized by atom probe tomography in two Ni-Cr-Fe alloys which were aged at 500 °C for 0.5 h after homogenizing treatment. B, C and Si atoms segregation at grain boundary in Alloy 690 was observed. B, C, N and P atoms segregation at grain boundary in 304 austenitic stainless steel was observed. C atoms co-segregation with Cr atoms at the grain boundaries both in Alloy 690 and 304 austenitic stainless steel was found, and its effect on the carbide nucleation was discussed. The amount of each segregated element at grain boundaries in the two Ni-Cr-Fe alloys were analyzed quantitatively. Comparison of the grain boundary segregation features of the two Ni-Cr-Fe alloys were carried out based on the experimental results. The impurity and solute atoms segregate inhomogeneously in the same grain boundary both in 304 SS and Alloy 690. The grain boundary segregation tendencies (Sav) are B (11.8 ± 1.4) > P (5.4 ± 1.4) > N (4.7 ± 0.3) > C (3.7 ± 0.4) in 304 SS, and B (6.9 ± 0.9) > C (6.7 ± 0.4) > Si (1.5 ± 0.2) in Alloy 690. Cr atoms may co-segregate with C atoms at grain boundaries before carbide nucleation at the grain boundaries both in 304 SS and Alloy 690. Ni atoms generally deplete at grain boundary both in 304 SS and Alloy 690. The literature shows that the Ni atoms may co-segregate with P atoms at grain boundaries [28], but the P atoms segregation do not leads to Ni segregation in the current study. In the current study, Fe atoms may segregate or deplete at grain boundary in Alloy 690. But Fe atoms generally deplete at grain boundary in 304 SS. B atoms have the strongest grain boundary segregation tendency both in 304 SS and Alloy 690. The grain boundary segregation tendency and Gibbs free energy of B in 304 SS is higher than in Alloy 690. C atoms are easy to segregate at grain boundaries both in 304 SS and Alloy 690. The grain boundary segregation

  8. Chevron defect at the intersection of grain boundaries with free surfaces in Au

    International Nuclear Information System (INIS)

    Radetic, T.; Lancon, F.; Dahmen, U.

    2002-01-01

    We have identified a new defect at the intersection between grain boundaries and surfaces in Au using atomic resolution transmission electron microscopy. At the junction line of 90 deg. tilt grain boundaries of (110)-(001) orientation with the free surface, a small segment of the grain boundary, about 1 nm in length, dissociates into a triangular region with a chevronlike stacking disorder and a distorted hcp structure. The structure and stability of these defects are confirmed by atomistic simulations, and we point out the relationship with the one-dimensional incommensurate structure of the grain boundary

  9. Grain Boundary Engineering for Assessing Durability and Aging Issues with Nickel-Based Superalloys, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — The Grain Boundary Engineering (GBE) approach, successfully demonstrated in Phase I, that microstructural optimization provides a very significant improvement in...

  10. Effect of crystal orientation on grain boundary migration and radiation-induced segregation

    International Nuclear Information System (INIS)

    Hashimoto, N.; Eda, Y.; Takahashi, H.

    1996-01-01

    Fe-Cr-Ni, Ni-Al and Ni-Si alloys were electron-irradiated using a high voltage electron microscope (1 MeV), and in situ observations of the structural evolution and micro-chemical analysis were carried out. During the irradiation, the grain boundaries in the irradiated region migrated, while no grain boundary migration occurred in the unirradiated area. The occurrence of boundary migration depended on the orientation relationship of the boundary interfaces. Grain boundary migration took place in Fe-Cr-Ni and Ni-Si alloys with large crystal orientation difference between the two grains across a grain boundary. In Ni-Al, however, the grain boundary migration did not occur. The solute segregation was caused at grain boundary under irradiation and this segregation behavior was closely related to solute size, namely the concentrations of undersized Ni and oversized Cr elements in Fe-Cr-Ni alloy increased and reduced at grain boundary, respectively. The same dependence of segregation on the solute size was derived in Ni-Si and Ni-Al alloys, in which Si and Al solutes are undersized and oversized elements, respectively. Therefore, Si solute enriched and Al solute depleted at grain boundary. From the present segregation behavior, it is suggested that the flow of point defects into the boundary is the cause of grain boundary migration. (orig.)

  11. Metallographic screening of grain boundary engineered type 304 austenitic stainless steel

    Energy Technology Data Exchange (ETDEWEB)

    Hanning, F., E-mail: Fabian.Hanning@googlemail.com; Engelberg, D.L., E-mail: Dirk.engelberg@manchester.ac.uk

    2014-08-15

    An electrochemical etching method for the identification of grain boundary engineered type 304 austenitic stainless steel microstructures is described. The method can be applied for rapid microstructure screening to complement electron backscatter diffraction analysis. A threshold parameter to identify grain boundary engineered microstructure is proposed, and the application of metallographic etching for characterising the degree of grain boundary engineering discussed. - Highlights: • As-received (annealed) and grain boundary engineered microstructures were compared. • Electro-chemical polarisation in nitric acid solutions was carried out. • A metallographic screening method has been developed. • The screening method complements EBSD analysis for microstructure identification.

  12. The Hide-and-Seek of Grain Boundaries from Moiré Pattern Fringe of Two-Dimensional Graphene

    Science.gov (United States)

    Kim, Jung Hwa; Kim, Kwanpyo; Lee, Zonghoon

    2015-01-01

    Grain boundaries (GBs) commonly exist in crystalline materials and affect various properties of materials. The facile identification of GBs is one of the significant requirements for systematical study of polycrystalline materials including recently emerging two-dimensional materials. Previous observations of GBs have been performed by various tools including high resolution transmission electron microscopy. However, a method to easily identify GBs, especially in the case of low-angle GBs, has not yet been well established. In this paper, we choose graphene bilayers with a GB as a model system and investigate the effects of interlayer rotations to the identification of GBs. We provide a critical condition between adjacent moiré fringe spacings, which determines the possibility of GB recognition. In addition, for monolayer graphene with a grain boundary, we demonstrate that low-angle GBs can be distinguished easily by inducing moiré patterns deliberately with an artificial reference overlay. PMID:26216628

  13. Mapping residual organics and carbonate at grain boundaries and in the amorphous interphase in mouse incisor enamel

    Directory of Open Access Journals (Sweden)

    Lyle M Gordon

    2015-03-01

    Full Text Available Dental enamel has evolved to resist the most grueling conditions of mechanical stress, fatigue, and wear. Adding insult to injury, it is exposed to the frequently corrosive environment of the oral cavity. While its hierarchical structure is unrivaled in its mechanical resilience, heterogeneity in the distribution of magnesium ions and the presence of Mg-substituted amorphous calcium phosphate (Mg-ACP as an intergranular phase have recently been shown to increase the susceptibility of mouse enamel to acid attack. Herein we investigate the distribution of two important constituents of enamel, residual organic matter and inorganic carbonate. We find that organics, carbonate, and possibly water show distinct distribution patterns in the mouse enamel crystallites, at simple grain boundaries, and in the amorphous interphase at multiple grain boundaries. This has implications for the resistance to acid corrosion, mechanical properties, and the mechanism by which enamel crystals grow during amelogenesis.

  14. Superconductivity of individual grains and inter-grain boundaries for polycrystalline FeSr2YCu2O6+y

    International Nuclear Information System (INIS)

    Yamaguchi, K.; Hata, Y.; Mochiku, T.; Yasuoka, H.

    2013-01-01

    Polycrystalline FeSr 2 YCu 2 O 6+y was synthesized and its transport and magnetic properties were studied. Diamagnetism was observed below 60 K. Zero resistivity was observed below 38 K under zero magnetic field and below 10 K under 160 kOe. A two-step transition was observed in resistivity measurement due to the superconductivity in individual grains and across inter-grain boundaries. The critical current density in individual grains, J c intra , at 2 K under 1 kOe was deduced 3.4 × 10 5 A/cm 2 from the Bean model. In contrast, the critical current density in inter-grain boundaries, J c inter , at 2 K was 1.7 A/cm 2 in voltage–current measurement. The two-step transition seems to result from the large difference between J c intra and J c inter

  15. Pressure-induced transition in the grain boundary of diamond

    Science.gov (United States)

    Chen, J.; Tang, L.; Ma, C.; Fan, D.; Yang, B.; Chu, Q.; Yang, W.

    2017-12-01

    Equation of state of diamond powder with different average grain sizes was investigated using in situ synchrotron x-ray diffraction and a diamond anvil cell (DAC). Comparison of compression curves was made for two samples with average grain size of 50nm and 100nm. The two specimens were pre-pressed into pellets and loaded in the sample pressure chamber of the DAC separately to minimized differences of possible systematic errors for the two samples. Neon gas was used as pressure medium and ruby spheres as pressure calibrant. Experiments were conducted at room temperature and high pressures up to 50 GPa. Fitting the compression data in the full pressure range into the third order Birch-Murnaghan equation of state yields bulk modulus (K) and its pressure derivative (K') of 392 GPa and 5.3 for 50nm sample and 398GPa and 4.5 for 100nm sample respectively. Using a simplified core-shell grain model, this result indicates that the grain boundary has an effective bulk modulus of 54 GPa. This value is similar to that observed for carbon nanotube[1] validating the recent theoretical diamond surface modeling[2]. Differential analysis of the compression cures demonstrates clear relative compressibility change at the pressure about 20 GPa. When fit the compression data below and above this pressure separately, the effect of grain size on bulk modulus reverses in the pressure range above 20 GPa. This observation indicates a possible transition of grain boundary structure, likely from sp2 hybridization at the surface[2] towards sp3like orbital structure which behaves alike the inner crystal. [1] Jie Tang, Lu-Chang Qin, Taizo Sasaki, Masako Yudasaka, Akiyuki Matsushita, and Sumio Iijima, Compressibility and Polygonization of Single-Walled Carbon Nanotubes under Hydrostatic Pressure, Physical Review Letters, 85(9), 1187-1198, 2000. [2] Shaohua Lu, Yanchao Wang, Hanyu Liu, Mao-sheng Miao, and Yanming Ma, Self-assembled ultrathin nanotubes on diamond (100) surface, Nature

  16. The influence of the grain boundary structure on diffusional creep

    International Nuclear Information System (INIS)

    Thorsen, P.A.

    1998-05-01

    An experiment was carried out to quantify the deformation in the diffusional creep domain. It was found that material had indisputably been deposited at grain boundaries in tension. A characterisation of 131 boundaries in terms of their misorientation was carried out and this was correlated to the observed deformation. Twin boundaries below a certain limit of deviation from an exact twin misorientation were totally inactive in the deformation. A large qualitative difference was found in the way general boundaries take part in the deformation. The experiments have taken place at Materials Research Department, Risoe National Laboratory at Roskilde. The present thesis has been submitted in partial fulfillment of the requirements for the Ph.D. degree in physics at the Niels Bohr Institute, University of Copenhagen. Besides the results of the creep experiment the thesis contains a description of the theoretical background to diffusional creep models. Also, the results from an investigation of helium bubble formation in an irradiated copper sample is included. (au)

  17. The influence of the grain boundary structure on diffusional creep

    Energy Technology Data Exchange (ETDEWEB)

    Thorsen, P.A

    1998-05-01

    An experiment was carried out to quantify the deformation in the diffusional creep domain. It was found that material had indisputably been deposited at grain boundaries in tension. A characterisation of 131 boundaries in terms of their misorientation was carried out and this was correlated to the observed deformation. Twin boundaries below a certain limit of deviation from an exact twin misorientation were totally inactive in the deformation. A large qualitative difference was found in the way general boundaries take part in the deformation. The experiments have taken place at Materials Research Department, Risoe National Laboratory at Roskilde. The present thesis has been submitted in partial fulfillment of the requirements for the Ph.D. degree in physics at the Niels Bohr Institute, University of Copenhagen. Besides the results of the creep experiment the thesis contains a description of the theoretical background to diffusional creep models. Also, the results from an investigation of helium bubble formation in an irradiated copper sample is included. (au) 7 tabs., 56 ills., 75 refs.

  18. Phonon thermal transport through tilt grain boundaries in strontium titanate

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Zexi; Chen, Xiang; Yang, Shengfeng; Xiong, Liming; Chen, Youping [Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, Florida 32611 (United States); Deng, Bowen; Chernatynskiy, Aleksandr [Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States)

    2014-08-21

    In this work, we perform nonequilibrium molecular dynamics simulations to study phonon scattering at two tilt grain boundaries (GBs) in SrTiO{sub 3}. Mode-wise energy transmission coefficients are obtained based on phonon wave-packet dynamics simulations. The Kapitza conductance is then quantified using a lattice dynamics approach. The obtained results of the Kapitza conductance of both GBs compare well with those obtained by the direct method, except for the temperature dependence. Contrary to common belief, the results of this work show that the optical modes in SrTiO{sub 3} contribute significantly to phonon thermal transport, accounting for over 50% of the Kapitza conductance. To understand the effect of the GB structural disorder on phonon transport, we compare the local phonon density of states of the atoms in the GB region with that in the single crystalline grain region. Our results show that the excess vibrational modes introduced by the structural disorder do not have a significant effect on phonon scattering at the GBs, but the absence of certain modes in the GB region appears to be responsible for phonon reflections at GBs. This work has also demonstrated phonon mode conversion and simultaneous generation of new modes. Some of the new modes have the same frequency as the initial wave packet, while some have the same wave vector but lower frequencies.

  19. Gettering effect in grain boundaries of multi-crystalline silicon

    Energy Technology Data Exchange (ETDEWEB)

    Nouri, H.; Bouaicha, M.; Ben Rabha, M.; Bessais, B. [Laboratoire de Photovoltaique, Centre de Recherches et des Technologies de l' Energie, Technopole de Borj-Cedria, BP 95, Hammam-Lif 2050 (Tunisia)

    2012-10-15

    In this work, we analyze the effect of three gettering procedures on the variation of the grain boundaries (GBs) defect density in multicrystalline silicon (mc-Si). The effective defect density (N{sup B}) was calculated using a theoretical model where we consider the potential barrier induced by the GB as being due to structural defects and impurities. Results are compared to those obtained from C-V measurements. The potential barrier was evaluated from the dark current-voltage (I-V) characteristic performed across the GB. In addition to the Rapid Thermal Annealing (RTA), we use aluminum (Al) in the first gettering procedure, in the second we use porous silicon (PS), whereas in the third one, we realize a chemical damage (grooving). Mc-Si wafers were annealed in an infrared furnace in the same conditions, at temperatures ranging from 600 C to 1000 C (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  20. Thermodynamics of grain boundary premelting in alloys. II. Atomistic simulation

    International Nuclear Information System (INIS)

    Williams, P.L.; Mishin, Y.

    2009-01-01

    We apply the semi-grand-canonical Monte Carlo method with an embedded-atom potential to study grain boundary (GB) premelting in Cu-rich Cu-Ag alloys. The Σ5 GB chosen for this study becomes increasingly disordered near the solidus line while its local chemical composition approaches the liquidus composition at the same temperature. This behavior indicates the formation of a thin layer of the liquid phase in the GB when the grain composition approaches the solidus. The thickness of the liquid layer remains finite and the GB can be overheated/oversaturated to metastable states slightly above the solidus. The premelting behavior found by the simulations is qualitatively consistent with the phase-field model of the same binary system presented in Part I of this work [Mishin Y, Boettinger WJ, Warren JA, McFadden GB. Acta Mater, in press]. Although this agreement is encouraging, we discuss several problems arising when atomistic simulations are compared with phase-field modeling.

  1. Grain boundary diffusion and segregation of Ni in Cu

    International Nuclear Information System (INIS)

    Divinski, Sergiy; Ribbe, Jens; Schmitz, Guido; Herzig, Christian

    2007-01-01

    Grain boundary (GB) diffusion of 63 Ni in polycrystalline Cu was investigated by the radiotracer technique in an extended temperature interval from 476 to 1156K. The independent measurements in Harrison's C and B kinetic regimes resulted in direct data of the GB diffusivity D gb and of the so-called triple product P=s.δ.D gb (s and δ are the segregation factor and the diffusional GB width, respectively). Arrhenius-type temperature dependencies for both the D gb and P values were measured, resulting in the pre-exponential factors D gb 0 =6.93x10 -7 m 2 s -1 and P 0 =1.89x10 -16 m 3 s -1 and the activation enthalpies of 90.4 and 73.8kJmol -1 , respectively. Although Ni is completely soluble in Cu, it reveals a distinct but still moderate ability to segregate copper GBs with a segregation enthalpy of about -17kJmol -1

  2. Separating grain boundary migration mechanisms in molecular dynamics simulations

    International Nuclear Information System (INIS)

    Ulomek, Felix; Mohles, Volker

    2016-01-01

    In molecular dynamics (MD) simulations of grain boundary (GB) migration it is quite common to find a temperature dependence of GB mobility that deviates strongly from an Arrhenius-type dependence. This usually indicates that more than one mechanism is actually active. With the goal to separate different GB migration mechanisms we investigate a Σ7 <111> 38.2° GB by MD using an EAM potential for aluminium. To drive the GB with a well-known and adjustable force, the energy conserving orientational driving force (ECO DF) is used that had been introduced recently. The magnitude of the DF and the temperature are varied. This yielded a high and a low temperature range for the GB velocity, with a transition temperature that depends on the magnitude of the DF. A method is introduced which allows both a visual and a statistical characterization of GB motion on a per atom basis. These analyses reveal that two mechanisms are active in this GB, a shuffling mechanism and its initiation. These mechanisms operate in a sequential, coupled manner. Based on this, a simple model is introduced that describes all simulated GB velocities (and hence the mobility) very well, including the transition between the dominating mechanisms.

  3. Achieving Radiation Tolerance through Non-Equilibrium Grain Boundary Structures.

    Science.gov (United States)

    Vetterick, Gregory A; Gruber, Jacob; Suri, Pranav K; Baldwin, Jon K; Kirk, Marquis A; Baldo, Pete; Wang, Yong Q; Misra, Amit; Tucker, Garritt J; Taheri, Mitra L

    2017-09-25

    Many methods used to produce nanocrystalline (NC) materials leave behind non-equilibrium grain boundaries (GBs) containing excess free volume and higher energy than their equilibrium counterparts with identical 5 degrees of freedom. Since non-equilibrium GBs have increased amounts of both strain and free volume, these boundaries may act as more efficient sinks for the excess interstitials and vacancies produced in a material under irradiation as compared to equilibrium GBs. The relative sink strengths of equilibrium and non-equilibrium GBs were explored by comparing the behavior of annealed (equilibrium) and as-deposited (non-equilibrium) NC iron films on irradiation. These results were coupled with atomistic simulations to better reveal the underlying processes occurring on timescales too short to capture using in situ TEM. After irradiation, NC iron with non-equilibrium GBs contains both a smaller number density of defect clusters and a smaller average defect cluster size. Simulations showed that excess free volume contribute to a decreased survival rate of point defects in cascades occurring adjacent to the GB and that these boundaries undergo less dramatic changes in structure upon irradiation. These results suggest that non-equilibrium GBs act as more efficient sinks for defects and could be utilized to create more radiation tolerant materials in future.

  4. Hydrogen diffusion along grain boundaries in erbium oxide coatings

    International Nuclear Information System (INIS)

    Mao, Wei; Chikada, Takumi; Suzuki, Akihiro; Terai, Takayuki

    2014-01-01

    Diffusion of interstitial atomic hydrogen in erbium oxide (Er 2 O 3 ) was investigated using density functional theory (DFT) and molecular dynamics (MD) methods. Hydrogen diffusivity in bulk, on (0 0 1) surface, and along Σ13 (4–3–1)/[1 1 1] symmetric tilt grain boundaries (GBs) were evaluated in a temperature range of 673–1073 K, as well as hydrogen diffusion barriers. It was found that H diffusion shows the faster on (0 0 1) surface than along GBs and in bulk. Also, energy barrier of H diffusion in bulk estimated by DFT and MD methods is somewhat higher than that along GBs evaluated in the experiments. This suggests that H diffusion in Er 2 O 3 coatings depends on GBs rather than bulk. In addition, with a correction of GB density, the simulated diffusivity along GBs in MD simulations is in good agreement with the experimental data within one order of magnitude. The discrepancy of H diffusivity between the experiments and the simulations should be reduced by considering H concentration, H diffusion direction, deviations of the initial configuration, vacancy defects, etc

  5. Grain boundary dissipation in high-Tc superconductors

    International Nuclear Information System (INIS)

    Gray, K.E.; Miller, D.J.; Field, M.B.; Kim, D.H.; Berghuis, P.

    2000-01-01

    Thin-film and bulk [001] tilt bicrystal grain boundaries (GBs) in YBa 2 Cu 3 O 7 exhibit a strong dependence of critical current density, J c on misorientation angle. What was initially difficult to understand was the 30x smaller J c in bulk GBs which are microscopically more perfect. The authors review an explanation of this zero-field data, which is based on the pinning of Josephson vortices by the meandering found in thin-film GBs. In addition, there is evidence that J c of GBs does not drop as quickly with applied magnetic field as expected by simple Josephson junction models. The long-wavelength pinning potential due to meandering is less effective at high fields, but Gurevich and Cooley (GC) proposed a new mechanism for an enhanced GB J c arising from pinned Abrikosov vortices in the banks of a GB which present a static, quasiperiodic pinning potential to pin GB vortices. They find a peak in J c and an unusual hysteresis which give considerable support to the GC concept. In low fields, the GBs exhibit a larger J c for field cooling, which is opposite to the usual hysteresis but agrees with GC due to the larger Abrikosov vortex density in the banks. Magnetization data on the same sample are consistent including the identification of the irreversibility field

  6. Phonon thermal transport through tilt grain boundaries in strontium titanate

    International Nuclear Information System (INIS)

    Zheng, Zexi; Chen, Xiang; Yang, Shengfeng; Xiong, Liming; Chen, Youping; Deng, Bowen; Chernatynskiy, Aleksandr

    2014-01-01

    In this work, we perform nonequilibrium molecular dynamics simulations to study phonon scattering at two tilt grain boundaries (GBs) in SrTiO 3 . Mode-wise energy transmission coefficients are obtained based on phonon wave-packet dynamics simulations. The Kapitza conductance is then quantified using a lattice dynamics approach. The obtained results of the Kapitza conductance of both GBs compare well with those obtained by the direct method, except for the temperature dependence. Contrary to common belief, the results of this work show that the optical modes in SrTiO 3 contribute significantly to phonon thermal transport, accounting for over 50% of the Kapitza conductance. To understand the effect of the GB structural disorder on phonon transport, we compare the local phonon density of states of the atoms in the GB region with that in the single crystalline grain region. Our results show that the excess vibrational modes introduced by the structural disorder do not have a significant effect on phonon scattering at the GBs, but the absence of certain modes in the GB region appears to be responsible for phonon reflections at GBs. This work has also demonstrated phonon mode conversion and simultaneous generation of new modes. Some of the new modes have the same frequency as the initial wave packet, while some have the same wave vector but lower frequencies

  7. Influences of triple junctions on stress-assisted grain boundary motion in nanocrystalline materials

    International Nuclear Information System (INIS)

    Aramfard, Mohammad; Deng, Chuang

    2014-01-01

    Stress-assisted grain boundary motion is among the most studied modes of microstructural evolution in crystalline materials. In this study, molecular dynamics simulations were used to systematically investigate the influences of triple junctions on the stress-assisted motion of symmetric tilt grain boundaries in Cu by considering a honeycomb nanocrystalline model. It was found that the grain boundary motion in nanocrystalline models was highly sensitive to the loading mode, and a strong coupling effect which was prevalent in bicrystal models was only observed when simple shear was applied. In addition, the coupling factor extracted from the honeycomb model was found to be larger and more sensitive to temperature change than that from bicrystal models for the same type of grain boundary under the same loading conditions. Furthermore, the triple junctions seemed to exhibit unusual asymmetric pinning effects to the migrating grain boundary and the constraints by the triple junctions and neighboring grains led to remarkable non-linear grain boundary motion in directions both parallel and normal to the applied shear, which was in stark contrast to that observed in bicrystal models. In addition, dislocation nucleation and propagation, which were absent in the bicrystal model, were found to play an important role on shear-induced grain boundary motion when triple junctions were present. In the end, a generalized model for shear-assisted grain boundary motion was proposed based on the findings from this research. (paper)

  8. Atomic scale study of grain boundary segregation before carbide nucleation in Ni–Cr–Fe Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hui, E-mail: huili@shu.edu.cn [Key Laboratory for Microstructures, Shanghai University, Shanghai 200444 (China); Institute of Materials, Shanghai University, Shanghai 200072 (China); Xia, Shuang [Institute of Materials, Shanghai University, Shanghai 200072 (China); Liu, Wenqing [Key Laboratory for Microstructures, Shanghai University, Shanghai 200444 (China); Liu, Tingguang; Zhou, Bangxin [Institute of Materials, Shanghai University, Shanghai 200072 (China)

    2013-08-15

    Highlights: • Impurities segregated at grain boundaries were observed by atom probe tomography. • The comparison of segregation features in two Ni–Cr–Fe alloys was studied by APT. • C and Cr atoms co-segregated at grain boundaries before carbide precipitation. -- Abstract: Three dimensional chemical information concerning grain boundary segregation before carbide nucleation was characterized by atom probe tomography in two Ni–Cr–Fe alloys which were aged at 500 °C for 0.5 h after homogenizing treatment. B, C and Si atoms segregation at grain boundary in Alloy 690 was observed. B, C, N and P atoms segregation at grain boundary in 304 austenitic stainless steel was observed. C atoms co-segregation with Cr atoms at the grain boundaries both in Alloy 690 and 304 austenitic stainless steel was found, and its effect on the carbide nucleation was discussed. The amount of each segregated element at grain boundaries in the two Ni–Cr–Fe alloys were analyzed quantitatively. Comparison of the grain boundary segregation features of the two Ni–Cr–Fe alloys were carried out based on the experimental results.

  9. A creep rupture model accounting for cavitation at sliding grain boundaries

    NARCIS (Netherlands)

    Giessen, Erik van der; Tvergaard, Viggo

    1991-01-01

    An axisymmetric cell model analysis is used to study creep failure by grain boundary cavitation at facets normal to the maximum principal tensile stress, taking into account the influence of cavitation and sliding at adjacent inclined grain boundaries. It is found that the interaction between the

  10. Observation of weak coupling effects in Ba0.6 K0.4 Fe2 As2 junctions patterned across a naturally formed grain boundary

    International Nuclear Information System (INIS)

    Hong, Sung-Hak; Lee, Soon-Gul; Lee, Nam Hoon; Kang, Won Nam

    2014-01-01

    We have fabricated intergrain nanobridge junctions from a Ba 0.6 K 0.4 Fe 2 As 2 film and observed their weak coupling effects. We prepared the junction by patterning a nanobridge across a natural grain boundary by using a focused ion beam etching technique and studied their superconducting transition properties. The resistive transition showed three steps: the transitions of the bulk, the microbridge, and the junction grain boundary. Current–voltage curves showed typical Josephson junction characteristics, well-matched with the model of a resistively shunted junction incorporated with thermal fluctuations. Fitting data to theory revealed much larger current fluctuations than expected from the Johnson–Nyquist theorem. The junction showed a linear temperature dependence of the critical current and a constant normal-state resistance, indicating that the grain boundary played a role as a tunnel barrier with a very poor conductance. (paper)

  11. Grain boundary phosphorus segregation under thermal aging in low alloy steels

    International Nuclear Information System (INIS)

    Nakata, Hayato; Fujii, Katsuhiko; Fukuya, Koji; Shibata, Masaaki; Kasada, Ryuta; Kimura, Akihiko

    2002-01-01

    Intergranular embrittlement due to grain boundary segregation of phosphorus is recognized as one of the potential degradation factors in irradiated reactor pressure vessel steels at high neutron fluences. In this study, investigations on low alloy steels thermally aged at 400-500degC were conducted to evaluate the correlation between phosphorus segregation and intergranular embrittlement. Phosphorus segregation determined using Auger electron spectroscopy increased after aging above 450degC and was in good agreement with the calculated value based on McLean model. No influence of thermal aging was observed in tensile properties. The ductile brittle transition temperature determined using 1/3 size charpy impact tests increased of 12degC after aging at 450degC for 3000 hours. These results indicated that there is a threshold level of phosphorus segregation for non-hardening embrittlement and that the level is around 0.14 for P/Fe peak ratio. (author)

  12. Observation of Pseudopartial Grain Boundary Wetting in the NdFeB-Based Alloy

    Science.gov (United States)

    Straumal, B. B.; Mazilkin, A. A.; Protasova, S. G.; Schütz, G.; Straumal, A. B.; Baretzky, B.

    2016-08-01

    The NdFeB-based alloys were invented in 1980s and remain the best-known hard magnetic alloys. In order to reach the optimum magnetic properties, the grains of hard magnetic Nd2Fe14B phase have to be isolated from one another by the (possibly thin) layers of a non-ferromagnetic Nd-rich phase. In this work, we observe that the few-nanometer-thin layers of the Nd-rich phase appear between Nd2Fe14B grains due to the pseudopartial grain boundary (GB) wetting. Namely, some Nd2Fe14B/Nd2Fe14B GBs are not completely wetted by the Nd-rich melt and have the high contact angle with the liquid phase and, nevertheless, contain the 2-4-nm-thin uniform Nd-rich layer.

  13. Grain boundary phosphorus segregation under thermal aging in low alloy steels

    Energy Technology Data Exchange (ETDEWEB)

    Nakata, Hayato; Fujii, Katsuhiko; Fukuya, Koji [Inst. of Nuclear Safety System Inc., Mihama, Fukui (Japan); Shibata, Masaaki; Kasada, Ryuta; Kimura, Akihiko [Kyoto Univ. (Japan)

    2002-09-01

    Intergranular embrittlement due to grain boundary segregation of phosphorus is recognized as one of the potential degradation factors in irradiated reactor pressure vessel steels at high neutron fluences. In this study, investigations on low alloy steels thermally aged at 400-500degC were conducted to evaluate the correlation between phosphorus segregation and intergranular embrittlement. Phosphorus segregation determined using Auger electron spectroscopy increased after aging above 450degC and was in good agreement with the calculated value based on McLean model. No influence of thermal aging was observed in tensile properties. The ductile brittle transition temperature determined using 1/3 size charpy impact tests increased of 12degC after aging at 450degC for 3000 hours. These results indicated that there is a threshold level of phosphorus segregation for non-hardening embrittlement and that the level is around 0.14 for P/Fe peak ratio. (author)

  14. Changes in grain boundary composition induced by neutron irradiation of austenitic stainless steels

    International Nuclear Information System (INIS)

    Asano, K.; Nakata, K.; Fukuya, K.; Kodama, M.

    1992-01-01

    The radiation induced segregation of solutes to the grain boundary in austenitic stainless steels were studied. Type 304 and type 316 steel samples neutron irradiated at 561K up to 9.2x10 25 n/m 2 were obtained and minute compositional profiles across grain boundaries were examined using an analytical scanning transmission electron microscope equipped with a field emission electron gun. Chromium was slightly enriched at grain boundaries at the lowest irradiation dose but decreased with increasing fluence. Higher fluence irradiation resulted in depletion in chromium and molybdenum, and enrichment in nickel, silicon and phosphorus. These changes in grain boundary chemistry were limited within about 5nm of the boundary. Significant depletion of chromium and enrichment of impurities on the grain boundary occurred at fluences roughly coincidental with that of SCC susceptibility change obtained from another project

  15. Grain boundary precipitation strengthening mechanism in W containing advanced creep resistant ferritic steels

    Energy Technology Data Exchange (ETDEWEB)

    Shibata, T.; Hasegawa, Y. [Tohoku Univ., Sendai (Japan)

    2010-07-01

    Grain boundary precipitation strengthening is expected to be a decisive factor in developing ferritic creep resistant steels. This study examined the grain boundary precipitation strengthening mechanism extracting the effect of the tempered martensitic microstructure and precipitates on the high angle grain boundary in M{sub 23}C4{sub 6} type carbide and the Fe{sub 2}W type Laves phase effect of the creep deformation fixing the grain boundary according to transmission electron microscope (TEM) observation. A creep test was carried out at high temperature in order to evaluate the high angle boundary strengthening effect simulating the long-term creep deformation microstructure by the lath structure disappearance. The correlation of the creep rupture time and the grain boundary shielding ratio were found to be independent of precipitate type. The creep deformation model represents block boundary shielding by precipitates as the decisive factor for W containing ferritic creep resistant steels. (orig.)

  16. Influence of Al grain boundaries segregations and La-doping on embrittlement of intermetallic NiAl

    Energy Technology Data Exchange (ETDEWEB)

    Kovalev, Anatoly I., E-mail: a_kovalev@sprg.ru; Wainstein, Dmitry L.; Rashkovskiy, Alexander Yu.

    2015-11-01

    Highlights: • We investigated Al grain boundaries segregations in ordered pure and La-doped NiAl. • Structural segregation of Al decreases critical strain for brittle cracks nucleation. • La alloying sharply improves plasticity of NiAl intermetallic. • Metallicity of interatomic bonds on grain boundaries increases at La alloying. • We have experimentally measured by EELFS that La atoms are located in Al sublattice. - Abstract: The microscopic nature of intergranular fracture of NiAl was experimentally investigated by the set of electron spectroscopy techniques. The paper demonstrates that embrittlement of NiAl intermetallic compound is caused by ordering of atomic structure that leads to formation of structural aluminum segregations at grain boundaries (GB). Such segregations contain high number of brittle covalent interatomic bonds. The alloying by La increases the ductility of material avoiding Al GB enrichment and disordering GB atomic structure. The influence of La alloying on NiAl mechanical properties was investigated. GB chemical composition, atomic and electronic structure transformations after La doping were investigated by AES, XPS and EELFS techniques. To qualify the interatomic bonds metallicity the Fermi level (E{sub F}) position and electrons density (n{sub eff}) in conduction band were determined in both undoped and doped NiAl. Basing on experimental results the physical model of GB brittleness formation was proposed.

  17. Photovoltaic properties of in-doped CDTE thin films deposited on metallic substrates

    International Nuclear Information System (INIS)

    Wagah F Mohamad; Khalid K Mohammed

    2006-01-01

    CDTE is a promising photovoltaic material due to its nearly optimum band gap and high optical absorption coefficient. This study looks into the effect of indium doping of the CdTe thin film deposited on stainless steel substrate. The conventional cells are usually manufactured on glass substrate and offer no weight advantage over single crystal cells. Since the metal foil support can be as thin as (40-60) μm and the weight saving is significant. The spectral response of the photo current with and without indium doping was studied in detail and compared with theory. The sub gap response of the resulted structure is particularly strong and extends to wavelengths up to 1000 nm

  18. Growth and optical properties of CdTe quantum dots in ZnTe nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Wojnar, Piotr; Janik, Elzbieta; Baczewski, Lech T.; Kret, Slawomir; Karczewski, G.; Wojtowicz, Tomasz [Institute of Physics, Polish Academy of Sciences, Al Lotnikow 32/46, 02-668 Warsaw (Poland); Goryca, Mateusz; Kazimierczuk, Tomasz; Kossacki, Piotr [Institute of Experimental Physics, Faculty of Physics, University of Warsaw, ul Hoza 69, 00-681 Warsaw (Poland)

    2011-09-12

    We report on the formation of optically active CdTe quantum dots in ZnTe nanowires. The CdTe/ZnTe nanostructures have been grown by a gold nanocatalyst assisted molecular beam epitaxy in a vapor-liquid solid growth process. The presence of CdTe insertions in ZnTe nanowire results in the appearance of a strong photoluminescence band in the 2.0 eV-2.25 eV energy range. Spatially resolved photoluminescence measurements reveal that this broad emission consists of several sharp lines with the spectral width of about 2 meV. The large degree of linear polarization of these individual emission lines confirms their nanowire origin, whereas the zero-dimensional confinement is proved by photon correlation spectroscopy.

  19. Grain-boundary microchemistry and intergranular cracking of irradiated austenitic stainless steels

    International Nuclear Information System (INIS)

    Chung, H.M.; Ruther, W.E.; Sanecki, J.E.; Kassner, T.F.

    1993-01-01

    Constant-extension-rate tensile tests and grain-boundary analysis by Auger electron spectroscopy were conducted on high and commercial-purity (HP and CP) Type 304 stainless steel (SS) specimens from irradiated boiling-water reactor (BWR) components to identify the mechanisms of irradiation-assisted stress corrosion cracking (IASCC). Contrary to previous beliefs, susceptibility to intergranular fracture could not be correlated with radiation-induced segregation of impurities such as Si, P, C, or S, but a correlation was obtained with grain-boundary Cr concentration, indicating a role for Cr depletion. Detailed analysis of grain-boundary chemistry was conducted on BWR neutron absorber tubes that were fabricated from two similar heats of HP Type 304 SS of virtually identical bulk chemical composition but exhibiting a significant difference in susceptibility to IASCC after irradiation to ∼2 x 10 21 n/cm 2 (E > 1 MeV). Grain-boundary concentrations of Cr Ni, Si, P, S, and C of the cracking-resistant and -susceptible HP heats were virtually identical. However, grain boundaries of the cracking-resistant material contained less N and more B and Li than those of the cracking-susceptible material. This observation indicates that, besides the deleterious effect of grain-boundary Cr depletion, a synergism between grain-boundary segregation of N and B and transmutation to H and Li plays an important role in IASCC

  20. Study of rapid grain boundary migration in a nanocrystalline Ni thin film

    International Nuclear Information System (INIS)

    Kacher, Josh; Robertson, I.M.; Nowell, Matt; Knapp, J.; Hattar, Khalid

    2011-01-01

    Research highlights: → Abnormal growth is distributed randomly in the foil and initiates at different times. → Growth occurs from seemingly uncorrelated regions of the grain boundary. → Growth twins are created during all stages of abnormal grain growth. → Grain growth patterns are qualitatively similar to a vacancy diffusion model. → Grain boundaries and orientations evolve during growth to minimize system energy. - Abstract: Grain boundary migration associated with abnormal grain growth in pulsed-laser deposited Ni was studied in real time by annealing electron transparent films in situ in the transmission electron microscope. The resulting texture evolution and grain boundary types produced were evaluated by ex situ electron backscatter diffraction of interrupted anneals. The combination of these two techniques allowed for the investigation of grain growth rates, grain morphologies, and the evolution of the orientation and grain boundary distributions. Grain boundaries were found to progress in a sporadic, start/stop fashion with no evidence of a characteristic grain growth rate. The orientations of the abnormally growing grains were found to be predominately //ND throughout the annealing process. A high fraction of twin boundaries developed during the annealing process. The intermittent growth from different locations of the grain boundary is discussed in terms of a vacancy diffusion model for grain growth.

  1. Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase

    International Nuclear Information System (INIS)

    Brik, M.G.; Łach, P.; Karczewski, G.; Wojtowicz, T.; Kamińska, A.; Suchocki, A.

    2013-01-01

    Luminescence of CdTe quantum dots embedded in ZnTe is quenched at pressure of about 4.5 GPa in the high-pressure experiments. This pressure-induced quenching is attributed to the “zinc-blende–cinnabar” phase transition in CdTe, which was confirmed by the first-principles calculations. Theoretical analysis of the pressure at which the phase transition occurs for CdTe was performed using the CASTEP module of Materials Studio package with both generalized gradient approximation (GGA) and local density approximation (LDA). The calculated phase transition pressures are equal to about 4.4 GPa and 2.6 GPa, according to the GGA and LDA calculations, respectively, which is in a good agreement with the experimental value. Theoretically estimated value of the pressure coefficient of the band-gap luminescence in zinc-blende structure is in very good agreement with that recently measured in the QDs structures. The calculated Debye temperature, elastic constants and specific heat capacity for the zinc-blend structure agree well with the experimental data; the data for the cinnabar phase are reported here for the first time to the best of the authors' knowledge. - Highlights: • Quenching of luminescence of CdTe quantum dots embedded in ZnTe is theoretically explained. • The theoretical calculation of elastic and thermodynamic properties of CdTe by two types of ab-initio methods. • Theoretical calculations of some optical properties of CdTe under pressure in zinc-blende and cinnabar phases

  2. Molecular dynamics study of grain boundary diffusion of hydrogen in tungsten

    International Nuclear Information System (INIS)

    Von Toussaint, U; Gori, S; Manhard, A; Höschen, T; Höschen, C

    2011-01-01

    Understanding the influence of the microstructure of tungsten on hydrogen transport is crucial for the use of tungsten as first-wall material in fusion reactors. Here, we report the results of molecular dynamics and transition state studies on the influence of grain boundaries in tungsten on the transport of hydrogen. An exhaustive mapping of possible minimum activation energy migration trajectories for hydrogen as the trace impurity reveals a strongly modified activation energy distribution in the neighborhood of grain boundaries together with an altered connectivity matrix. The results indicate that grain boundaries in polycrystalline tungsten may provide an important transport channel, especially for neutron-damaged tungsten.

  3. Thermally activated phase slippage in high-Tc grain-boundary Josephson junctions

    International Nuclear Information System (INIS)

    Gross, R.; Chaudhari, P.; Dimos, D.; Gupta, A.; Koren, G.

    1990-01-01

    The effect of thermally activated phase slippage (TAPS) in YBa 2 Cu 3 O 7 grain-boundary Josephson junctions has been studied. TAPS has been found to be responsible for the dc noise voltage superimposed on the dc Josephson current near the transition temperature. Because of the reduced Josephson coupling energy of the grain-boundary junctions, which is caused by a reduced superconducting order parameter at the grain-boundary interface, TAPS is present over a considerable temperature range. The implications of TAPS on the applicability of high-T c Josephson junctions are outlined

  4. Thermally activated phase slippage in high- T sub c grain-boundary Josephson junctions

    Energy Technology Data Exchange (ETDEWEB)

    Gross, R.; Chaudhari, P.; Dimos, D.; Gupta, A.; Koren, G. (IBM Thomas J. Watson Research Center, P.O. Box 218, Yorktown Heights, New York 10598 (USA))

    1990-01-08

    The effect of thermally activated phase slippage (TAPS) in YBa{sub 2}Cu{sub 3}O{sub 7} grain-boundary Josephson junctions has been studied. TAPS has been found to be responsible for the dc noise voltage superimposed on the dc Josephson current near the transition temperature. Because of the reduced Josephson coupling energy of the grain-boundary junctions, which is caused by a reduced superconducting order parameter at the grain-boundary interface, TAPS is present over a considerable temperature range. The implications of TAPS on the applicability of high-{ital T}{sub {ital c}} Josephson junctions are outlined.

  5. On the orientation dependent grain boundary migration in an Fe-6at.%Si alloy

    International Nuclear Information System (INIS)

    Lejcek, P.; Adamek, J.

    1995-01-01

    The [100]symmetrical tilt grain boundaries in an Fe-6at.%Si alloy were found to exhibit as pronounced anisotropy of activation enthalpy of migration characterized by its high values for special boundaries as compared to general ones. This rather surprising posing three main contributions to the migration enthalpy: intrinsic migration enthalpy, migration enthalpy resulting from grain boundary segregation, and migration enthalpy resulting from alloy mixing. It is shown that the differences in migration enthalpy of special and general grain boundaries in a concentrated alloy reflect the prevailing character of the intrinsic migration enthalpy over the weakened segregation effects. (orig.)

  6. Low temperature grain boundary diffusion of chromium in SUS316 and 316L stainless steels

    International Nuclear Information System (INIS)

    Mizouchi, Masaki; Yamazaki, Yoshihiro; Iijima, Yoshiaki; Arioka, Koji

    2004-01-01

    Grain boundary diffusivity of chromium is SUS316 and 316L stainless steels has been determined in the temperature range between 518 and 1173 K. The magnitudes of the grain boundary diffusivities in four kinds of specimens are in the order of the cold-worked SUS316, the solution-treated SUS316L, the solution-treated SUS316 and the sensitized SUS316. The grain boundary diffusivities in these specimens are remarkably higher than those of previous works. The activation energies for the former are 85-91 kJmol -1 , whereas those for the latter are 151-234 kJmol -1 . (author)

  7. Interaction between particles and grain boundaries under conditions of cooperative migration

    International Nuclear Information System (INIS)

    Marvina, L.A.; Marvin, V.B.

    1996-01-01

    The analysis of particle grain boundary interaction is performed for dispersion hardened alloys when cooperative migration takes place. It is shown that in a general case the particle experiences a Zener force and a force of grain boundary surface tension due to boundary bending between particles. Approximate numerical estimates are made for the force acting on a particle in dispersion hardened alloy Ni-HfO 2 . It is noted that during cooperative migration of particle and grain boundary the velocity of the particle is directed along the resulting force. The latter equals the sum of surface tension and Zener forces. 6 refs., 2 figs

  8. Development of micro tensile testing method in an FIB system for evaluating grain boundary strength

    International Nuclear Information System (INIS)

    Fujii, Katsuhiko; Fukuya, Koji

    2010-01-01

    A micro tensile testing method for evaluating grain boundary strength was developed. Specimens of 2 x 2 x 10μm having one grain boundary were made by focused ion beam (FIB) micro-processing and tensioned in an FIB system in situ. The load was measured from the deflection of the silicon cantilever. The method was applied to aged and unaged Fe-Mn-P alloy specimens with different level of grain boundary phosphorus segregation. The load at intergranular fracture decreased with increasing phosphorus segregation. (author)

  9. Grain boundaries of nanocrystalline materials - their widths, compositions, and internal structures

    International Nuclear Information System (INIS)

    Fultz, B.; Frase, H.N.

    2000-01-01

    Nanocrystalline materials contain many atoms at and near grain boundaries. Sufficient numbers of Moessbauer probe atoms can be situated in grain boundary environments to make a clear contribution to the measured Moessbauer spectrum. Three types of measurements on nanocrystalline materials are reported here, all using Moessbauer spectrometry in conjunction with X-ray diffractometry, transmission electron microscopy, or small angle neutron scattering. By measuring the fraction of atoms contributing to the grain boundary component in a Moessbauer spectrum, and by knowing the grain size of the material, it is possible to deduce the average width of grain boundaries in metallic alloys. It is found that these widths are approximately 0.5 nm for fcc alloys and slightly larger than 1.0 nm for bcc alloys.Chemical segregation to grain boundaries can be measured by Moessbauer spectrometry, especially in conjunction with small angle neutron scattering. Such measurements on Fe-Cu and Fe 3 Si-Nb were used to study how nanocrystalline materials could be stabilized against grain growth by the segregation of Cu and Nb to grain boundaries. The segregation of Cu to grain boundaries did not stabilize the Fe-Cu alloys against grain growth, since the grain boundaries were found to widen and accept more Cu atoms during annealing. The Nb additions to Fe 3 Si did suppress grain growth, perhaps because of the low mobility of Nb atoms, but also perhaps because Nb atoms altered the chemical ordering in the alloy.The internal structure of grain boundaries in nanocrystalline materials prepared by high-energy ball milling is found to be unstable against internal relaxations at low temperatures. The Moessbauer spectra of the nanocrystalline samples showed changes in the hyperfine fields attributable to movements of grain boundary atoms. In conjunction with SANS measurements, the changes in grain boundary structure induced by cryogenic exposure and annealing at low temperature were found to be

  10. Preparation and characterization of bifunctional dendrimer modified Fe{sub 3}O{sub 4}/CdTe nanoparticles with both luminescent and superparamagnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xiuling, E-mail: wxling_self@163.com [Department of Chemical and Biological Engineering, Suzhou University of Science and Technology, Suzhou 215009 (China); Gu, Yinjun; Dong, Shuling [Department of Chemical and Biological Engineering, Suzhou University of Science and Technology, Suzhou 215009 (China); Zhao, Qin [School of Chemistry and Chemical Engineering, Nantong University, Nantong, Jiangsu 226019 (China); Liu, Yongjian [Department of Chemical and Biological Engineering, Suzhou University of Science and Technology, Suzhou 215009 (China)

    2015-10-15

    Highlights: • The fluorescent superparamagnetic dendrimeric Fe{sub 3}O{sub 4}/CdTe nanoparticles are synthesized in this paper. • The synthesized nanocomposites maintain excellent magnetic properties. • The synthesized nanocomposites maintain highly luminescent markers with narrow emission bands. - Abstract: Magnetic nanoparticles Fe{sub 3}O{sub 4} were prepared by hydrothermal coprecipitation of ferric and ferrous ions using NaOH. The surface modification of Fe{sub 3}O{sub 4} nanoparticle by dendrimers has rendered the nanoparticle surface with enriched amine groups which facilitated the adsorption and conjugation of thioglycolic acid (TGA) modified CdTe quantum dots to form a stable hybrid nanostructure. Three generations (first generation: G0F, second generation: G1F, third generation: G3F) of bifunctional dendrimeric Fe{sub 3}O{sub 4}/CdTe nanoparticles were successfully prepared using this technique and characterized by microscopy. The optical and magnetic properties of the dendrimeric Fe{sub 3}O{sub 4}/CdTe nanoparticle were also investigated. The microscopic study reveals 3 different sizes for 3 generations, 16 nm (G0F), 31 nm (G1F) and 47 nm (G3F). Among three generations of nanoparticles, the G1F has the best optical property with a luminescent quantum yield of 25.6% and the G0F has the best magnetic property with a saturation magnetization of 19.3 emμ/g.

  11. Effects of low-frequency magnetic field on grain boundary segregation in horizontal direct chill casting of 2024 aluminum alloy

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    Effects of low frequency electromagnetic field on grain boundary segregation in horizontal direct chill (HDC)casting process was investigated experimentally. The grain boundary segregation and microstructures of the ingots,which manufactured by conventional HDC casting and low frequency electromagnetic HDC casting were compared.Results show that low frequency electromagnetic field significantly refines the microstructures and reduces grain boundary segregation. Decreasing electromagnetic frequency or increasing electromagnetic intensity has great effects in reducing grain boundary segregation. Meanwhile, the governing mechanisms were discussed.

  12. Analysis of defect structure in silicon. Effect of grain boundary density on carrier mobility in UCP material

    Science.gov (United States)

    Dunn, J.; Stringfellow, G. B.; Natesh, R.

    1982-01-01

    The relationships between hole mobility and grain boundary density were studied. Mobility was measured using the van der Pauw technique, and grain boundary density was measured using a quantitative microscopy technique. Mobility was found to decrease with increasing grain boundary density.

  13. Defect and grain boundary scattering in tungsten: A combined theoretical and experimental study

    Science.gov (United States)

    Lanzillo, Nicholas A.; Dixit, Hemant; Milosevic, Erik; Niu, Chengyu; Carr, Adra V.; Oldiges, Phil; Raymond, Mark V.; Cho, Jin; Standaert, Theodorus E.; Kamineni, Vimal K.

    2018-04-01

    Several major electron scattering mechanisms in tungsten (W) are evaluated using a combination of first-principles density functional theory, a Non-Equilibrium Green's Function formalism, and thin film Kelvin 4-point sheet resistance measurements. The impact of grain boundary scattering is found to be roughly an order of magnitude larger than the impact of defect scattering. Ab initio simulations predict average grain boundary reflection coefficients for a number of twin grain boundaries to lie in the range r = 0.47 to r = 0.62, while experimental data can be fit to the empirical Mayadas-Schatzkes model with a comparable but slightly larger value of r = 0.69. The experimental and simulation data for grain boundary resistivity as a function of grain size show excellent agreement. These results provide crucial insights for understanding the impact of scaling of W-based contacts between active devices and back-end-of-line interconnects in next-generation semiconductor technology.

  14. Grain-Boundary Resistance in Copper Interconnects: From an Atomistic Model to a Neural Network

    Science.gov (United States)

    Valencia, Daniel; Wilson, Evan; Jiang, Zhengping; Valencia-Zapata, Gustavo A.; Wang, Kuang-Chung; Klimeck, Gerhard; Povolotskyi, Michael

    2018-04-01

    Orientation effects on the specific resistance of copper grain boundaries are studied systematically with two different atomistic tight-binding methods. A methodology is developed to model the specific resistance of grain boundaries in the ballistic limit using the embedded atom model, tight- binding methods, and nonequilibrium Green's functions. The methodology is validated against first-principles calculations for thin films with a single coincident grain boundary, with 6.4% deviation in the specific resistance. A statistical ensemble of 600 large, random structures with grains is studied. For structures with three grains, it is found that the distribution of specific resistances is close to normal. Finally, a compact model for grain-boundary-specific resistance is constructed based on a neural network.

  15. A grain-boundary diffusion model of dynamic grain growth during superplastic deformation

    International Nuclear Information System (INIS)

    Kim, Byung-Nam; Hiraga, Keijiro; Sakka, Yoshio; Ahn, Byung-Wook

    1999-01-01

    Dynamic grain growth during superplastic deformation is modelled on the basis of a grain-boundary diffusion mechanism. On the grain boundary where a static and a dynamic potential difference coexist, matter transport along the boundary is assumed to contribute to dynamic grain growth through depositing the matter on the grain surface located opposite to the direction of grain-boundary migration. The amount of the diffusive matter during deformation is calculated for an aggregate of spherical grains and is converted to the increment of mean boundary migration velocity. The obtained relationship between the strain rate and the dynamic grain growth rate is shown to be independent of deformation mechanisms, provided that the grain growth is controlled by grain-boundary diffusion. The strain dependence, strain-rate dependence and temperature dependence of grain growth predicted from this model are consistent with those observed in superplastic ZrO 2 -dispersed Al 2 O 3

  16. A constitutive model of nanocrystalline metals based on competing grain boundary and grain interior deformation mechanisms

    KAUST Repository

    Gurses, Ercan

    2011-12-01

    In this work, a viscoplastic constitutive model for nanocrystalline metals is presented. The model is based on competing grain boundary and grain interior deformation mechanisms. In particular, inelastic deformations caused by grain boundary diffusion, grain boundary sliding and dislocation activities are considered. Effects of pressure on the grain boundary diffusion and sliding mechanisms are taken into account. Furthermore, the influence of grain size distribution on macroscopic response is studied. The model is shown to capture the fundamental mechanical characteristics of nanocrystalline metals. These include grain size dependence of the strength, i.e., both the traditional and the inverse Hall-Petch effects, the tension-compression asymmetry and the enhanced rate sensitivity. © 2011 Elsevier B.V. All rights reserved.

  17. Thermal stability of grain boundaries in nanocrystalline Zn studied by positron lifetime spectroscopy

    International Nuclear Information System (INIS)

    Zhou Kai; Li Hui; Pang Jinbiao; Wang Zhu

    2012-01-01

    Nanocrystalline Zn prepared by compacting nanoparticles with mean grain size about 55 nm at 15 MPa has been studied by positron lifetime spectroscopy. For the bulk Zn sample, the vacancy defect is annealed out at about 350 °C, but for the nanocrystalline Zn sample, the vacancy cluster in grain boundaries is quite difficult to be annealed out even at very high temperature (410 °C). In the grain boundaries of nanocrystalline Zn, the small free volume defect (not larger than divacancy) is dominant according to the high relative intensity for the short positron lifetime (τ 1 ). The oxide (ZnO) inside the grain boundaries has been found having an effect to hinder the decrease of average positron lifetime (τ av ), which probably indicates that the oxide stabilizes the microstructure of the grain boundaries. This stabilization is very important for the nanocrystalline materials using as radiation resistant materials.

  18. Investigations of the electrical neutralization and bonding mechanisms of shallow impurities in silicon grain boundaries

    International Nuclear Information System (INIS)

    Kazmerski, L.L.; Nelson, A.J.; Dhere, R.G.; Abou-Elfotouh, F.

    1987-01-01

    Interactions between shallow acceptors (B, Al, Ga and In) and hydrogen in polycrystalline Si are investigated. The bonding mechanisms involved in the acceptor neutralization process at grain boundaries are examined using microanalytical techniques. Differences in the incorporation of molecular and atomic hydrogen, and corresponding variations in electrical passivation at grain boundaries, are observed. Low-temperature Auger difference spectroscopy confirms Si-H bonding to dominate B, Ga and In-doped cases, with no direct acceptor-hydrogen bonding. Al-rich grain boundaries show H-complex and hydroxyl bonding. The data confirm chemical bond strength trends with B< Ga< In. Volume-indexed AES is utilized to compare bonding and H-distributions in B- and Al-rich grain boundary regions

  19. An improved procedure for determining grain boundary diffusion coefficients from averaged concentration profiles

    Science.gov (United States)

    Gryaznov, D.; Fleig, J.; Maier, J.

    2008-03-01

    Whipple's solution of the problem of grain boundary diffusion and Le Claire's relation, which is often used to determine grain boundary diffusion coefficients, are examined for a broad range of ratios of grain boundary to bulk diffusivities Δ and diffusion times t. Different reasons leading to errors in determining the grain boundary diffusivity (DGB) when using Le Claire's relation are discussed. It is shown that nonlinearities of the diffusion profiles in lnCav-y6/5 plots and deviations from "Le Claire's constant" (-0.78) are the major error sources (Cav=averaged concentration, y =coordinate in diffusion direction). An improved relation (replacing Le Claire's constant) is suggested for analyzing diffusion profiles particularly suited for small diffusion lengths (short times) as often required in diffusion experiments on nanocrystalline materials.

  20. The effect of surface contact conditions on grain boundary interdiffusion in a semi-infinite bicrystal

    Czech Academy of Sciences Publication Activity Database

    Svoboda, Jiří; Fischer, F. D.; Klinger, L.; Rabkin, E.

    2014-01-01

    Roč. 94, č. 30 (2014), s. 3398-3412 ISSN 1478-6435 Institutional support: RVO:68081723 Keywords : grain boundary diffusion * liquid metals * stress analysis * interfacial thermodynamics Subject RIV: BJ - Thermodynamics Impact factor: 1.825, year: 2014

  1. Spatially resolved analytical electron microscopy at grain boundaries of {alpha}-Al{sub 2}O{sub 3}; Ortsaufgeloeste analytische Elektronenmikroskopie an Korngrenzen in {alpha}Al{sub 2}O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Nufer, S.

    2001-10-01

    Aluminum oxide, {alpha}-Al{sub 2}O{sub 3}, is a common structural ceramic material. The most technologically important properties are either determined or strongly influenced by the polycrystalline microstructure. For instance, the grain boundaries control the mechanical behavior (e.g. plasticity, creep, and fracture) or various transport phenomena (e.g. ion diffusion, segregation, and electrical resistivity). In order to understand the structure-properties relationships, it is therefore important to characterize the structure and chemistry of grain boundaries, both experimentally and theoretically. In this work the electronic structure of the basal and rhombohedral twin grain boundaries and the impurity excess at different tilt grain boundaries in bicrystals were investigated, using electron energy-loss spectroscopy (EELS) and energy dispersive X-ray spectroscopy (EDXS). The electronic structure of the rhombohedral twin grain boundary was determined by comparing spatially resolved EELS measurements of the O-K ionisation edge with the theoretical density of states (DOS), obtained from local density functional theory (LDFT) calculations. The interface excess of impurities was quantitatively analysed at grain boundaries with and without Y-doping. (orig.)

  2. Gap States at Low-Angle Grain Boundaries in Monolayer Tungsten Diselenide

    KAUST Repository

    Huang, Yu Li; Ding, Zijing; Zhang, Wenjing; Chang, Yung-Huang; Shi, Yumeng; Li, Lain-Jong; Song, Zhibo; Zheng, Yu Jie; Chi, Dongzhi; Quek, Su Ying; Wee, Andrew T. S.

    2016-01-01

    Two-dimensional (2D) transition metal dichalcogenides (TMDs) have revealed many novel properties of interest to future device applications. In particular, the presence of grain boundaries (GBs) can significantly influence the material properties of 2D TMDs. However, direct characterization of the electronic properties of the GB defects at the atomic scale remains extremely challenging. In this study, we employ scanning tunneling microscopy and spectroscopy to investigate the atomic and electronic structure of low-angle GBs of monolayer tungsten diselenide (WSe2) with misorientation angles of 3-6°. Butterfly features are observed along the GBs, with the periodicity depending on the misorientation angle. Density functional theory calculations show that these butterfly features correspond to gap states that arise in tetragonal dislocation cores and extend to distorted six-membered rings around the dislocation core. Understanding the nature of GB defects and their influence on transport and other device properties highlights the importance of defect engineering in future 2D device fabrication. © 2016 American Chemical Society.

  3. Gap States at Low-Angle Grain Boundaries in Monolayer Tungsten Diselenide

    KAUST Repository

    Huang, Yu Li

    2016-05-03

    Two-dimensional (2D) transition metal dichalcogenides (TMDs) have revealed many novel properties of interest to future device applications. In particular, the presence of grain boundaries (GBs) can significantly influence the material properties of 2D TMDs. However, direct characterization of the electronic properties of the GB defects at the atomic scale remains extremely challenging. In this study, we employ scanning tunneling microscopy and spectroscopy to investigate the atomic and electronic structure of low-angle GBs of monolayer tungsten diselenide (WSe2) with misorientation angles of 3-6°. Butterfly features are observed along the GBs, with the periodicity depending on the misorientation angle. Density functional theory calculations show that these butterfly features correspond to gap states that arise in tetragonal dislocation cores and extend to distorted six-membered rings around the dislocation core. Understanding the nature of GB defects and their influence on transport and other device properties highlights the importance of defect engineering in future 2D device fabrication. © 2016 American Chemical Society.

  4. Influence of microstructure on grain boundary sliding of alloys 600 and 690

    International Nuclear Information System (INIS)

    Kergaravat, J.F.; Guetaz, L.; Baillin, X.; Robert, G.

    1995-01-01

    The influence of deformation and damage mechanisms, and more especially of the grain boundary sliding effect, on the stress corrosion of nickel base alloys used in nuclear industry (exchanger tubes), has been experimentally examined. The grain boundary sliding effect has been measured at 500 C and 320 C on several samples of alloy 690 and 600 (in the mill annealed and mill annealed heat treated conditions). (author). 4 figs., 1 tab

  5. Mesoscopic conductance fluctuations in high-T{sub c} grain boundary Josephson junctions: Coherent quasiparticle transport

    Energy Technology Data Exchange (ETDEWEB)

    Tafuri, F. [Dip. Ingegneria dell' Informazione, Seconda Universita di Napoli, 81031 Aversa (Italy); CNR-INFM Coherentia, Dip. Scienze Fisiche, Universita di Napoli Federico II, 80125 Naples (Italy)], E-mail: tafuri@na.infn.it; Tagliacozzo, A.; Born, D.; Stornaiuolo, D. [CNR-INFM Coherentia, Dip. Scienze Fisiche, Universita di Napoli Federico II, 80125 Naples (Italy); Gambale, E.; Dalena, D. [Dip. Ingegneria dell' Informazione, Seconda Universita di Napoli, 81031 Aversa (Italy); Lombardi, F. [Department of Microelectronics and Nanoscience, MINA, Chalmers University of Technology, 41296 Goeteborg (Sweden)

    2007-09-01

    Magneto-fluctuations of the normal resistance R{sub N} have been reproducibly observed in YBa{sub 2}Cu{sub 3}O{sub 7-{delta}} (HTS) biepitaxial grain boundary junctions at low temperatures. We attribute them to mesoscopic transport in narrow channels across the grain boundary line. The Thouless energy appears to be the relevant energy scale. Possible implications on the understanding of coherent transport of quasiparticles in HTS and of the dissipation mechanisms are discussed.

  6. The vibrational spectrum of the atoms in the grain boundaries of nanocrystalline Pd

    Energy Technology Data Exchange (ETDEWEB)

    Stuhr, U. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Wipf, H.; Hahn, H. [Technische Hochschule Darmstadt (Germany); Natter, H.; Hemperlmann, R. [Universitaet des Saarlandes, Saarbruecken (Germany); Andersen, K. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)

    1997-09-01

    The vibrational excitations of the atoms in nanocrystalline Pd was investigated by neutron-time-of-flight spectroscopy. Hydrogen was used as a probe for the vibrations in the grain boundaries. The separation between the H and Pd vibrations was done by spin analysis. The results show that in the grain boundary the density of states of low energy excitations ({<=}5 meV) is drastically increased. (author) 3 figs., 3 refs.

  7. Fractional Josephson vortices at YBa$_2$Cu$_3$O$_{7-x}$ grain boundaries

    OpenAIRE

    Mints, R. G.; Papiashvili, Ilya

    2001-01-01

    We report numerical simulations of magnetic flux patterns in asymmetric 45$^{\\circ}$ [001]-tilt grain boundaries in YBa$_2$Cu$_3$O$_{7-x}$ superconducting films. The grain boundaries are treated as Josephson junctions with the critical current density $j_c(x)$ alternating along the junctions. We demonstrate the existence of Josephson vortices with fractional flux quanta for both periodic and random $j_c(x)$. A method is proposed to extract fractional vortices from experimental flux patterns.

  8. Effect of grain boundary microcracks on crack resistance of annealed tungsten

    International Nuclear Information System (INIS)

    Babak, A.V.; Uskov, E.I.

    1984-01-01

    Effect of grain boundary microcracks in tungsten, produced by the method of powder sintering, on its crack resistance after annealing at T=2200 deg C, has been considered. On the basis of complex physncomechanical study of tungsten crack resistance it is shown, that the value of ultimate tensile stress does not depend on temperature. The presence of grain boundary cracks in such material (in the limits from 2 to 8%) does not produce effect on its crack resistance

  9. Mapping grain boundary heterogeneity at the nanoscale in a positive temperature coefficient of resistivity ceramic

    Science.gov (United States)

    Holsgrove, Kristina M.; Kepaptsoglou, Demie M.; Douglas, Alan M.; Ramasse, Quentin M.; Prestat, Eric; Haigh, Sarah J.; Ward, Michael B.; Kumar, Amit; Gregg, J. Marty; Arredondo, Miryam

    2017-06-01

    Despite being of wide commercial use in devices, the orders of magnitude increase in resistance that can be seen in some semiconducting BaTiO3-based ceramics, on heating through the Curie temperature (TC), is far from well understood. Current understanding of the behavior hinges on the role of grain boundary resistance that can be modified by polarization discontinuities which develop in the ferroelectric state. However, direct nanoscale resistance mapping to verify this model has rarely been attempted, and the potential approach to engineer polarization states at the grain boundaries, that could lead to optimized positive temperature coefficient (PTC) behavior, is strongly underdeveloped. Here we present direct visualization and nanoscale mapping in a commercially optimized BaTiO3-PbTiO3-CaTiO3 PTC ceramic using Kelvin probe force microscopy, which shows that, even in the low resistance ferroelectric state, the potential drop at grain boundaries is significantly greater than in grain interiors. Aberration-corrected scanning transmission electron microscopy and electron energy loss spectroscopy reveal new evidence of Pb-rich grain boundaries symptomatic of a higher net polarization normal to the grain boundaries compared to the purer grain interiors. These results validate the critical link between optimized PTC performance and higher local polarization at grain boundaries in this specific ceramic system and suggest a novel route towards engineering devices where an interface layer of higher spontaneous polarization could lead to enhanced PTC functionality.

  10. Mapping grain boundary heterogeneity at the nanoscale in a positive temperature coefficient of resistivity ceramic

    Directory of Open Access Journals (Sweden)

    Kristina M. Holsgrove

    2017-06-01

    Full Text Available Despite being of wide commercial use in devices, the orders of magnitude increase in resistance that can be seen in some semiconducting BaTiO3-based ceramics, on heating through the Curie temperature (TC, is far from well understood. Current understanding of the behavior hinges on the role of grain boundary resistance that can be modified by polarization discontinuities which develop in the ferroelectric state. However, direct nanoscale resistance mapping to verify this model has rarely been attempted, and the potential approach to engineer polarization states at the grain boundaries, that could lead to optimized positive temperature coefficient (PTC behavior, is strongly underdeveloped. Here we present direct visualization and nanoscale mapping in a commercially optimized BaTiO3–PbTiO3–CaTiO3 PTC ceramic using Kelvin probe force microscopy, which shows that, even in the low resistance ferroelectric state, the potential drop at grain boundaries is significantly greater than in grain interiors. Aberration-corrected scanning transmission electron microscopy and electron energy loss spectroscopy reveal new evidence of Pb-rich grain boundaries symptomatic of a higher net polarization normal to the grain boundaries compared to the purer grain interiors. These results validate the critical link between optimized PTC performance and higher local polarization at grain boundaries in this specific ceramic system and suggest a novel route towards engineering devices where an interface layer of higher spontaneous polarization could lead to enhanced PTC functionality.

  11. A phase field study of strain energy effects on solute–grain boundary interactions

    International Nuclear Information System (INIS)

    Heo, Tae Wook; Bhattacharyya, Saswata; Chen Longqing

    2011-01-01

    We have studied strain-induced solute segregation at a grain boundary and the solute drag effect on boundary migration using a phase field model integrating grain boundary segregation and grain structure evolution. The elastic strain energy of a solid solution due to the atomic size mismatch and the coherency elastic strain energy caused by the inhomogeneity of the composition distribution are obtained using Khachaturyan’s microelasticity theory. Strain-induced grain boundary segregation at a static planar boundary is studied numerically and the equilibrium segregation composition profiles are validated using analytical solutions. We then systematically studied the effect of misfit strain on grain boundary migration with solute drag. Our theoretical analysis based on Cahn’s analytical theory shows that enhancement of the drag force with increasing atomic size mismatch stems from both an increase in grain boundary segregation due to the strain energy reduction and misfit strain relaxation near the grain boundary. The results were analyzed based on a theoretical analysis in terms of elastic and chemical drag forces. The optimum condition for solute diffusivity to maximize the drag force under a given driving force was identified.

  12. Stress-assisted grain growth in nanocrystalline metals: Grain boundary mediated mechanisms and stabilization through alloying

    International Nuclear Information System (INIS)

    Zhang, Yang; Tucker, Garritt J.; Trelewicz, Jason R.

    2017-01-01

    The mechanisms of stress-assisted grain growth are explored using molecular dynamics simulations of nanoindentation in nanocrystalline Ni and Ni-1 at.% P as a function of grain size and deformation temperature. Grain coalescence is primarily confined to the high stress region beneath the simulated indentation zone in nanocrystalline Ni with a grain size of 3 nm. Grain orientation and atomic displacement vector mapping demonstrates that coalescence transpires through grain rotation and grain boundary migration, which are manifested in the grain interior and grain boundary components of the average microrotation. A doubling of the grain size to 6 nm and addition of 1 at.% P eliminates stress-assisted grain growth in Ni. In the absence of grain coalescence, deformation is accommodated by grain boundary-mediated dislocation plasticity and thermally activated in pure nanocrystalline Ni. By adding solute to the grain boundaries, the temperature-dependent deformation behavior observed in both the lattice and grain boundaries inverts, indicating that the individual processes of dislocation and grain boundary plasticity will exhibit different activity based on boundary chemistry and deformation temperature.

  13. Investigation and optimization of YBa2Cu3O7-δ grain boundaries and coated conductors

    International Nuclear Information System (INIS)

    Held, Rainer Robert Martin

    2010-01-01

    With increasing misorientation angle grain boundaries strongly reduce the critical current density of high temperature superconductors. For this reason costly techniques are used in production of modern Coated Conductors to induce sharp textures in the polycrystalline superconductor layers. In this dissertation measurements of the critical current density of different grain boundary types are presented showing that out-of-plane grain boundaries exhibit, also in applied magnetic fields, much higher critical current densities than expected. In further analysis of the grain boundaries indications for a microstructural reason of the high critical current densities were found. The high critical current densities of the out-of-plane grain boundaries should in fabrication of Coated Conductors allow for a relaxation of the out-of-plane grain alignment requirements and a concomitant cost reduction. In this work also results of a industrial cooperation with Nexans are presented demonstrating that the critical current density of metal-organic deposited grain boundaries and Coated Conductor layers can be increased by selective Calcium-doping. In the experiments selective Calcium-doping most effectively increased the critical current density of weak spots. (orig.)

  14. Retardation of grain boundary self-diffusion in nickel doped with antimony and tin

    International Nuclear Information System (INIS)

    Padgett, R.A.; White, C.L.

    1984-01-01

    Many important metallurgical phenomena are strongly influenced or controlled by grain boundary mass transport. There is also much evidence that the composition of grain boundaries is often significantly different from the overall composition of metals and alloys, owing to strong segregation of residual (and often undetected) impurities. This segregation, which does not always advertise its presence through grain boundary brittleness, may vary markedly from heat to heat, and occasionally from specimen to specimen within a given heat. Unfortunately, there are relatively few experimental observations of how such segregation affects grain boundary mass transport, and even less fundamental understanding of how these effects occur. In this paper we present autoradiographic results on self-diffusion of 63 Ni in nickel and nickel doped with antimony and tin. While these results do not permit a quantitative evaluation of the grain boundary diffusivity, D, they qualitatively illustrate the dramatic effect that these solute elements have on the ability of nickel grain boundaries to act as preferential paths for mass transport

  15. Biaxially oriented CdTe films on glass substrate through nanostructured Ge/CaF2 buffer layers

    Science.gov (United States)

    Lord, R. J.; Su, P.-Y.; Bhat, I.; Zhang, S. B.; Lu, T.-M.; Wang, G.-C.

    2015-09-01

    Heteroepitaxial CdTe films were grown by metal organic chemical vapor deposition on glass substrates through nanostructured Ge/CaF2 buffer layers which were biaxially oriented. It allows us to explore the structural properties of multilayer biaxial semiconductor films which possess small angle grain boundaries and to test the principle of a solar cell made of such low-cost, low-growth-temperature semiconductor films. Through the x-ray diffraction and x-ray pole figure analysis, the heteroepitaxial relationships of the mutilayered films are determined as [111] in the out-of-plane direction and CdTe//Ge//{ }{{{CaF}}2} in the in-plane direction. The I-V curves measured from an ITO/CdS/CdTe/Ge/CaF2/glass solar cell test structure shows a power conversion efficiency of ˜η = 1.26%, illustrating the initial success of such an approach. The observed non-ideal efficiency is believed to be due to a low shunt resistance and high series resistance as well as some residual large-angle grain boundary effects, leaving room for significant further improvement.

  16. Combined measurement of surface, grain boundary and lattice diffusion coefficients on olivine bi-crystals

    Science.gov (United States)

    Marquardt, Katharina; Dohmen, Ralf; Wagner, Johannes

    2014-05-01

    Diffusion along interface and grain boundaries provides an efficient pathway and may control chemical transport in rocks as well as their mechanical strength. Besides the significant relevance of these diffusion processes for various geologic processes, experimental data are still very limited (e.g., Dohmen & Milke, 2010). Most of these data were measured using polycrystalline materials and the formalism of LeClaire (1951) to fit integrated concentration depth profiles. To correctly apply this formalism, certain boundary conditions of the diffusion problem need to be fulfilled, e.g., surface diffusion is ignored, and furthermore the lattice diffusion coefficient has to be known from other studies or is an additional fitting parameter, which produces some ambiguity in the derived grain boundary diffusion coefficients. We developed an experimental setup where we can measure the lattice and grain boundary diffusion coefficients simultaneously but independent and demonstrate the relevance of surface diffusion for typical grain boundary diffusion experiments. We performed Mg2SiO4 bicrystal diffusion experiments, where a single grain boundary is covered by a thin-film of pure Ni2SiO4 acting as diffusant source, produced by pulsed laser deposition. The investigated grain boundary is a 60° (011)/[100]. This specific grain boundary configuration was modeled using molecular dynamics for comparison with the experimental observations in the transmission electron microscope (TEM). Both, experiment and model are in good agreement regarding the misorientation, whereas there are still some disagreements regarding the strain fields along the grain boundary that are of outmost importance for the strengths of the material. The subsequent diffusion experiments were carried out in the temperature range between 800° and 1450° C. The inter diffusion profiles were measured using the TEMs energy dispersive x-ray spectrometer standardized using the Cliff-Lorimer equation and EMPA

  17. Nitrogen grain-boundary passivation of In-doped ZnO transparent conducting oxide

    Science.gov (United States)

    Ali, D.; Butt, M. Z.; Coughlan, C.; Caffrey, D.; Shvets, I. V.; Fleischer, K.

    2018-04-01

    We have investigated the properties and conduction limitations of spray pyrolysis grown, low-cost transparent conducting oxide ZnO thin films doped with indium. We analyze the optical, electrical, and crystallographic properties as functions of In content with a specific focus on postgrowth heat treatment of these thin films at 320 ∘C in an inert, nitrogen atmosphere, which improves the films electrical properties considerably. The effect was found to be dominated by nitrogen-induced grain-boundary passivation, identified by a combined study using i n situ resistance measurement upon annealing, x-ray photoelectron spectroscopy, photoluminescence, and x-ray diffraction studies. We also highlight the chemical mechanism of morphologic and crystallographic changes found in films with high indium content. By optimizing growth conditions according to these findings, ZnO:In with a resistivity as low as 2 ×10 -3Ω cm , high optical quality (T ≈90 % ), and sheet resistance of 32 Ω /□ has been obtained without any need for postgrowth treatments.

  18. Grain boundary engineering in sintered Nd-Fe-B permanent magnets for efficient utilization of heavy rare earth elements

    Energy Technology Data Exchange (ETDEWEB)

    Loewe, Konrad

    2016-10-18

    The first part of the thesis investigates the diffusion of rare-earth (RE) elements in commercial sintered Nd-Fe-B based permanent magnets. A strong temperature dependence of the diffusion distance and resulting change in magnetic properties were found. A maximum increase in coercivity of ∼+350 kA/m using a Dy diffusion source occurred at the optimum annealing temperature of 900 C. After annealing for 6 h at this temperature, a Dy diffusion distance of about 4 mm has been observed with a scanning Hall probe. Consequently, the maximum thickness of grain boundary diffusion processed magnets with homogeneous properties is also only a few mm. The microstructural changes in the magnets after diffusion were investigated by electron microscopy coupled with electron probe microanalysis. It was found that the diffusion of Dy into sintered Nd-Fe-B permanent magnets occurs along the grain boundary phases, which is in accordance with previous studies. A partial melting of the Nd-Fe-B grains during the annealing process lead to the formation of so - called (Nd,Dy)-Fe-B shells at the outer part of the grains. These shells are μm thick at the immediate surface of the magnet and become thinner with increasing diffusion distance towards the center of the bulk. With scanning transmission electron microscopy coupled with electron probe analysis a Dy content of about 1 at.% was found in a shell located about 1.5 mm away from the surface of the magnet. The evaluation of diffusion speeds of Dy and other RE (Tb, Ce, Gd) in Nd-Fe-B magnets showed that Tb diffuses significantly faster than Dy, and Ce slightly slower than Dy, which is attributed to differences in the respective phase diagrams. The addition of Gd to the grain boundaries has an adverse effect on coercivity. Exemplary of the heavy rare earth element Tb, the nano - scale elemental distribution around the grain boundaries after the diffusion process was visualized with high resolution scanning transmission electron microscopy

  19. SILICON CARBIDE GRAIN BOUNDARY DISTRIBUTIONS, IRRADIATION CONDITIONS, AND SILVER RETENTION IN IRRADIATED AGR-1 TRISO FUEL PARTICLES

    Energy Technology Data Exchange (ETDEWEB)

    Lillo, T. M.; Rooyen, I. J.; Aguiar, J. A.

    2016-11-01

    Precession electron diffraction in the transmission electron microscope was used to map grain orientation and ultimately determine grain boundary misorientation angle distributions, relative fractions of grain boundary types (random high angle, low angle or coincident site lattice (CSL)-related boundaries) and the distributions of CSL-related grain boundaries in the SiC layer of irradiated TRISO-coated fuel particles. Two particles from the AGR-1 experiment exhibiting high Ag-110m retention (>80%) were compared to a particle exhibiting low Ag-110m retention (<19%). Irradiated particles with high Ag-110m retention exhibited a lower fraction of random, high angle grain boundaries compared to the low Ag-110m retention particle. An inverse relationship between the random, high angle grain boundary fraction and Ag-110m retention is found and is consistent with grain boundary percolation theory. Also, comparison of the grain boundary distributions with previously reported unirradiated grain boundary distributions, based on SEM-based EBSD for similarly fabricated particles, showed only small differences, i.e. a greater low angle grain boundary fraction in unirradiated SiC. It was, thus, concluded that SiC layers with grain boundary distributions susceptible to Ag-110m release were present prior to irradiation. Finally, irradiation parameters were found to have little effect on the association of fission product precipitates with specific grain boundary types.

  20. Stable High-Performance Perovskite Solar Cells via Grain Boundary Passivation.

    Science.gov (United States)

    Niu, Tianqi; Lu, Jing; Munir, Rahim; Li, Jianbo; Barrit, Dounya; Zhang, Xu; Hu, Hanlin; Yang, Zhou; Amassian, Aram; Zhao, Kui; Liu, Shengzhong Frank

    2018-04-01

    The trap states at grain boundaries (GBs) within polycrystalline perovskite films deteriorate their optoelectronic properties, making GB engineering particularly important for stable high-performance optoelectronic devices. It is demonstrated that trap states within bulk films can be effectively passivated by semiconducting molecules with Lewis acid or base functional groups. The perovskite crystallization kinetics are studied using in situ synchrotron-based grazing-incidence X-ray scattering to explore the film formation mechanism. A model of the passivation mechanism is proposed to understand how the molecules simultaneously passivate the Pb-I antisite defects and vacancies created by under-coordinated Pb atoms. In addition, it also explains how the energy offset between the semiconducting molecules and the perovskite influences trap states and intergrain carrier transport. The superior optoelectronic properties are attained by optimizing the molecular passivation treatments. These benefits are translated into significant enhancements of the power conversion efficiencies to 19.3%, as well as improved environmental and thermal stability of solar cells. The passivated devices without encapsulation degrade only by ≈13% after 40 d of exposure in 50% relative humidity at room temperature, and only ≈10% after 24 h at 80 °C in controlled environment. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Stable High-Performance Perovskite Solar Cells via Grain Boundary Passivation

    KAUST Repository

    Niu, Tianqi

    2018-03-12

    The trap states at grain boundaries (GBs) within polycrystalline perovskite films deteriorate their optoelectronic properties, making GB engineering particularly important for stable high-performance optoelectronic devices. It is demonstrated that trap states within bulk films can be effectively passivated by semiconducting molecules with Lewis acid or base functional groups. The perovskite crystallization kinetics are studied using in situ synchrotron-based grazing-incidence X-ray scattering to explore the film formation mechanism. A model of the passivation mechanism is proposed to understand how the molecules simultaneously passivate the Pb-I antisite defects and vacancies created by under-coordinated Pb atoms. In addition, it also explains how the energy offset between the semiconducting molecules and the perovskite influences trap states and intergrain carrier transport. The superior optoelectronic properties are attained by optimizing the molecular passivation treatments. These benefits are translated into significant enhancements of the power conversion efficiencies to 19.3%, as well as improved environmental and thermal stability of solar cells. The passivated devices without encapsulation degrade only by ≈13% after 40 d of exposure in 50% relative humidity at room temperature, and only ≈10% after 24 h at 80 °C in controlled environment.

  2. Grain boundary phosphorus segregation under thermal aging in low alloy steels

    International Nuclear Information System (INIS)

    Nakata, Hayato; Fujii, Katsuhiko; Fukuya, Koji; Kasada, Ryuta; Kimura, Akihiko

    2007-01-01

    Intergranular embrittlement due to grain boundary segregation of phosphorus is recognized as one of the potential degradation factors in irradiated reactor low alloy steels at high neutron fluence. In this study, low alloy steels thermally aged at 400-500degC were investigated to evaluate the correlation between phosphorus segregation and intergranular embrittlement. Phosphorus segregation determined using Auger electron spectroscopy increased after thermal aging above 450degC and was in good agreement with the calculated value based on McLean's model. No influence of thermal aging on tensile properties or hardness was observed. The ductile brittle transition temperature determined using a one-third size Charpy impact test increased at a P/Fe peak ratio of 0.14. These results indicated that there is a threshold level of phosphorus segregation for non-hardening embrittlement. DBTT increased with the proportion of intergranular fracture, so this result shows that there is a relationship between DBTT and the properties of intergranular fracture. The fracture stress decreases due to non-hardening embrittlement on the thermally aged material with high proportion of intergranular fracture. (author)

  3. Nanolines of transition metals ruled by grain boundaries in graphene: An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Lima, F.D.C. de, E-mail: felipe.lima@ufu.br; Miwa, R.H., E-mail: hiroki@infis.ufu.br

    2017-06-15

    We have performed an ab initio investigation of the energetic stability, and the electronic properties of transition metals (TMs = Mn, Fe, Co, and Ru) adsorbed on graphene, upon the presence of grain boundaries (GBs); where we found an energetic preference for the TMs lying on the GB sites (TM/GB). Further energy barrier calculations, of the transition metals in TM/GB, reveal that the GBs promote the formation of energetically favorable diffusion channels on graphene. By increasing the concentration of the TM adatoms, the energetic stability of the TM/GB systems has been strengthened; giving rise to TM nanolines (TM-NLs). The electronic properties of those TM-NLs were characterized through extensive electronic band structure calculations, where the energy bands of the TM/GB systems indicate the appearance of an anisotropic spin-polarized electronic current along the TM-NLs on graphene. - Highlights: • Formation of transition metal (TM) nanolines on graphene ruled by extended defects. • Those extended defects give rise to diffusion pipes of TMs on graphene. • The electronic band structure calculations indicate the formation of spin-polarized current upon the presence of TM nanolines. • The formation of those TM nanolines support the recent experimental findings.

  4. Shear response of grain boundaries with metastable structures by molecular dynamics simulations

    Science.gov (United States)

    Zhang, Liang; Lu, Cheng; Shibuta, Yasushi

    2018-04-01

    Grain boundaries (GBs) can play a role as the favored locations to annihilate point defects, such as interstitial atoms and vacancies. It is thus highly probable that different boundary structures can be simultaneously present in equilibrium with each other in the same GB, and thus the GB achieves a metastable state. However, the structural transition and deformation mechanism of such GBs are currently not well understood. In this work, molecular dynamics simulations were carried out to study the multiple structures of a Σ5(310)/[001] GB in bicrystal Al and to investigate the effect of structural multiplicity on the mechanical and kinetic properties of such a GB. Different GB structures were obtained by changing the starting atomic configuration of the bicrystal model, and the GB structures had significantly different atomic density. For the Σ5(310) GB with metastable structures, GB sliding was the dominant mechanism at a low temperature (T = 10 K) under shear stress. The sliding mechanism resulted from the uncoordinated transformation of the inhomogeneous structural units. The nucleation of voids was observed during GB sliding at the low temperature, and the voids subsequently evolved to a nanocrack at the boundary plane. Increasing the temperature can induce the structural transition of local GB structures and can change their overall kinetic properties. GB migration with occasional GB sliding dominated the deformation mechanism at elevated temperatures (T = 300 and 600 K), and the migration process of the metastable GB structures is closely related to the thermally assisted diffusion mechanism.

  5. Micromechanical Modeling of Grain Boundaries Damage in a Copper Alloy Under Creep

    International Nuclear Information System (INIS)

    Voese, Markus

    2015-01-01

    In order to include the processes on the scale of the grain structure into the description of the creep behaviour of polycrystalline materials, the damage development of a single grain boundary has been initially investigated in the present work. For this purpose, a special simulationmethod has been used, whose resolution procedure based on holomorphic functions. The mechanisms taken into account for the simulations include nucleation, growth by grain boundary diffusion, coalescence and shrinkage until complete sintering of grain boundary cavities. These studies have then been used to develop a simplified cavitation model, which describes the grain boundary damage by two state variables and the time-dependent development by a mechanism-oriented rate formulation. To include the influence of grain boundaries within continuum mechanical considerations of polycrystals, an interface model has been developed, that incorporates both damage according to the simplified cavitation model and grain boundary sliding in dependence of a phenomenological grain boundary viscosity. Furthermore a micromechanical model of a polycrystal has been developed that allows to include a material's grain structure into the simulation of the creep behaviour by means of finite element simulations. Thereby, the deformations of individual grains are expressed by a viscoplastic single crystal model and the grain boundaries are described by the proposed interface model. The grain structure is represented by a finite element model, in which the grain boundaries are modelled by cohesive elements. From the evaluation of experimental creep data, the micromechanical model of a polycrystal has been calibrated for a copper-antimony alloy at a temperature of 823 K. Thereby, the adjustment of the single crystal model has been carried out on the basis of creep rates of pure copper single crystal specimens. The experimental determination of grain boundary sliding and grain boundary porosity for coarse

  6. Grain boundary sweeping and dissolution effects on fission product behaviour under severe fuel damage accident conditions

    International Nuclear Information System (INIS)

    Rest, J.

    1986-01-01

    The theoretical FASTGRASS-VFP model has been used in the interpretation of fission gas, iodine, tellurium, and cesium release from severe-fuel-damage (SFD) tests performed in the PBF reactor in Idaho. A theory of grain boundary sweeping of gas bubbles, gas bubble behavior during fuel liquefaction (destruction of grain boundaries due to formation of a U-rich melt phase), and during U-Zr eutectic melting has been included within the FASTGRASS-VFP formalism. The grain-boundary-sweeping theory considers the interaction between the moving grain boundary and two distinct size classes of bubbles, those on grain faces and on grain edges. The theory of the effects of fuel liquefaction and U-Zr eutectic melting on fission product behaviour considers the migration and coalescence of fission gas bubbles in either molten uranium, or a Zircaloy-Uranium eutectic melt. Results of the analyses demonstrate that intragranular fission product behavior during the tests can be interpreted in terms of a grain-growth/grain-boundary-sweeping mechanism that enhances the flow of fission products from within the grains to the grain boundaries. Whereas fuel liquefaction leads to an enhanced release of fission products in trace-irradiated fuel, the occurrence of fuel liquefaction in normally-irradiated fuel can degrade fission product release. This phenomenon is due in part to reduced gas-bubble mobilities in a viscous medium as compared to vapor transport, and in part to a degradation of grain growth rates and the subsequent decrease in grain-boundary sweeping of intragranular fission products into the liquified lamina. The analysis shows that total UO 2 dissolution due to eutectic melting leads to increased release for both trace-irradiated and normally-irradiated fuel. The FASTGRASS-VFP predictions, measured release rates from the above tests, and previously published release rates are compared and differences between fission product behavior in trace-irradiated and in normally

  7. Determination of grain boundary mobility during recrystallization by statistical evaluation of electron backscatter diffraction measurements

    International Nuclear Information System (INIS)

    Basu, I.; Chen, M.; Loeck, M.; Al-Samman, T.; Molodov, D.A.

    2016-01-01

    One of the key aspects influencing microstructural design pathways in metallic systems is grain boundary motion. The present work introduces a method by means of which direct measurement of grain boundary mobility vs. misorientation dependence is made possible. The technique utilizes datasets acquired by means of serial electron backscatter diffraction (EBSD) measurements. The experimental EBSD measurements are collectively analyzed, whereby datasets were used to obtain grain boundary mobility and grain aspect ratio with respect to grain boundary misorientation. The proposed method is further validated using cellular automata (CA) simulations. Single crystal aluminium was cold rolled and scratched in order to nucleate random orientations. Subsequent annealing at 300 °C resulted in grains growing, in the direction normal to the scratch, into a single deformed orientation. Growth selection was observed, wherein the boundaries with misorientations close to Σ7 CSL orientation relationship (38° 〈111〉) migrated considerably faster. The obtained boundary mobility distribution exhibited a non-monotonic behavior with a maximum corresponding to misorientation of 38° ± 2° about 〈111〉 axes ± 4°, which was 10–100 times higher than the mobility values of random high angle boundaries. Correlation with the grain aspect ratio values indicated a strong growth anisotropy displayed by the fast growing grains. The observations have been discussed in terms of the influence of grain boundary character on grain boundary motion during recrystallization. - Highlights: • Statistical microstructure method to measure grain boundary mobility during recrystallization • Method implementation independent of material or crystal structure • Mobility of the Σ7 boundaries in 5N Al was calculated as 4.7 × 10"–"8 m"4/J ⋅ s. • Pronounced growth selection in the recrystallizing nuclei in Al • Boundary mobility values during recrystallization 2–3 orders of magnitude

  8. Numerical study of the atomic and electronic structure of some silicon grain boundaries; Etude numerique de la structure atomique et electronique de quelques joints de grains du silicium

    Energy Technology Data Exchange (ETDEWEB)

    Torrent, M

    1996-07-01

    This work contributes to the theoretical study of extended defects in covalent materials. The study is especially devoted to the tilt grain boundaries in silicon as a model material. The theoretical model is based on the self-consistent tight-binding approximation and is applied within two numerical techniques: the fast 'order N' density-matrix method and the diagonalization technique which allows the sampling of the reciprocal space. Total energy parameters of the model have been fitted in order to reproduce the silicon band structure (with a correct gap value) and the transferability of crystalline and mechanical properties of this material. A new type of boundary conditions is proposed and tested. These conditions, named 'ante-periodic' or 'Moebius', allow only one grain boundary per box instead of two and decrease the CPU time by a factor of two. The model is then applied to the study of the {sigma}=25 [001] (710) grain boundary. The results show the possible presence in this boundary of low energy non-reconstructed atomic structures which are electrically active. This confirms what had been suggested by some experimental observations. The same study is also performed for the {sigma}=13 [001] (510) grain boundary. In order to compare the intrinsic electrical activity in the previous grain boundaries with the one induced by impurities, a total energy parametrization for the silicon-nickel bond is achieved and used in preliminary calculations. Finally the two variants of the {sigma}=11 [011] (2-33) interface are studied, especially their respective interfacial energies. The result disagrees with previous calculations using phenomenological potentials. (author)

  9. Numerical study of the atomic and electronic structure of some silicon grain boundaries; Etude numerique de la structure atomique et electronique de quelques joints de grains du silicium

    Energy Technology Data Exchange (ETDEWEB)

    Torrent, M

    1996-07-01

    This work contributes to the theoretical study of extended defects in covalent materials. The study is especially devoted to the tilt grain boundaries in silicon as a model material. The theoretical model is based on the self-consistent tight-binding approximation and is applied within two numerical techniques: the fast 'order N' density-matrix method and the diagonalization technique which allows the sampling of the reciprocal space. Total energy parameters of the model have been fitted in order to reproduce the silicon band structure (with a correct gap value) and the transferability of crystalline and mechanical properties of this material. A new type of boundary conditions is proposed and tested. These conditions, named 'ante-periodic' or 'Moebius', allow only one grain boundary per box instead of two and decrease the CPU time by a factor of two. The model is then applied to the study of the {sigma}=25 [001] (710) grain boundary. The results show the possible presence in this boundary of low energy non-reconstructed atomic structures which are electrically active. This confirms what had been suggested by some experimental observations. The same study is also performed for the {sigma}=13 [001] (510) grain boundary. In order to compare the intrinsic electrical activity in the previous grain boundaries with the one induced by impurities, a total energy parametrization for the silicon-nickel bond is achieved and used in preliminary calculations. Finally the two variants of the {sigma}=11 [011] (2-33) interface are studied, especially their respective interfacial energies. The result disagrees with previous calculations using phenomenological potentials. (author)

  10. Effects of CdCl2 treatment on the recrystallization and electro-optical properties of CdTe thin films

    International Nuclear Information System (INIS)

    Moutinho, H.R.; Al-Jassim, M.M.; Levi, D.H.; Dippo, P.C.; Kazmerski, L.L.

    1998-01-01

    The effects of CdCl 2 processing on the physical and electro-optical properties of CdTe were evaluated for thin films produced by physical vapor deposition and close-spaced sublimation (CSS). Two substrates (CdS and Indium - tin - oxide) were used with the physical vapor deposition (PVD) films specifically to isolate the effects of the Cd(S x Te 1-x ) alloy formed during the treatment of films deposited on CdS. The samples were analyzed by x-ray diffraction (XRD), atomic force microscopy (AFM), and photoluminescence. The observed changes in microstructure were caused by recrystallization, which consisted of the nucleation and development of a new CdTe structure and subsequent grain growth. Nevertheless, for these processes to take place, it was necessary that enough lattice-strain energy was available in the films. For this reason, PVD films did recrystallize, while CSS films did not. For the first time, recrystallization was observed directly in AFM images of CdTe films and confirmed by XRD analysis, which indicated the existence of two lattice parameters in PVD samples treated at 350 degree C. For samples treated at 400 degree C, the CdCl 2 treatment improved the minority-carrier lifetime of the films by more than one order of magnitude. This improvement was attributed to the elimination of deep defect levels within the band gap of the CdTe films as a result of the treatment. The sulfur diffusion into CdTe films deposited on CdS, during the CdCl 2 treatment at 400 degree C, strongly affected the defect structure

  11. Grain Boundary Induced Bias Instability in Soluble Acene-Based Thin-Film Transistors

    Science.gov (United States)

    Nguyen, Ky V.; Payne, Marcia M.; Anthony, John E.; Lee, Jung Hun; Song, Eunjoo; Kang, Boseok; Cho, Kilwon; Lee, Wi Hyoung

    2016-01-01

    Since the grain boundaries (GBs) within the semiconductor layer of organic field-effect transistors (OFETs) have a strong influence on device performance, a substantial number of studies have been devoted to controlling the crystallization characteristics of organic semiconductors. We studied the intrinsic effects of GBs within 5,11-bis(triethylsilylethynyl) anthradithiophene (TES-ADT) thin films on the electrical properties of OFETs. The GB density was easily changed by controlling nulceation event in TES-ADT thin films. When the mixing time was increased, the number of aggregates in as-spun TES-ADT thin films were increased and subsequent exposure of the films to 1,2-dichloroethane vapor led to a significant increase in the number of nuleation sites, thereby increasing the GB density of TES-ADT spherulites. The density of GBs strongly influences the angular spread and crystallographic orientation of TES-ADT spherulites. Accordingly, the FETs with higher GB densities showed much poorer electrical characteristics than devices with lower GB density. Especially, GBs provide charge trapping sites which are responsible for bias-stress driven electrical instability. Dielectric surface treatment with a polystyrene brush layer clarified the GB-induced charge trapping by reducing charge trapping at the semiconductor-dielectric interface. Our study provides an understanding on GB induced bias instability for the development of high performance OFETs. PMID:27615358

  12. The correlation of grain boundary composition in irradiated stainless steel with IASCC resistance

    International Nuclear Information System (INIS)

    Jacobs, A.J.; Wozadlo, G.P.; Nakata, K.; Kasahara, S.; Okada, T.; Kawano, S.; Suzuki, S.

    1993-01-01

    Scanning transmission electron microscopy (STEMP) analysis were conducted on a group of irradiated Type-316 stainless steels (SS), in an continuing effort to correlate grain boundary composition with IASCC resistance. The latter property was measured by either one of two means: an in-reactor (boiling water reactor) swelling-mandrel-type test or a laboratory constant extension rate tensile (CERT) test. Possibly because of their basically different nature, the two types of test yielded different correlations with the STEM results. The in-reactor results showed two regimes, one in which IASCC resistance remained essentially unchanged with increasing radiation-induced segregation/depletion (RIS), and another in which IASCC resistance increased with decreasing RIS. The CERT test results, on the other hand, showed a monotonic increase in IASCC resistance with decreasing RIS, with a transition range of RIS in which IASCC resistance was very high or very low. It appeared from the two sets of results that in the reactor environment, a low degree of RIS was necessary but not sufficient for high IASCC resistance, and in the laboratory environment, a low degree of RIS was necessary and sufficient

  13. Grain boundary sinks in neutron-irradiated Zr and Zr-alloys

    International Nuclear Information System (INIS)

    Griffiths, M.; Gilbert, R.W.; Coleman, C.E.

    1988-01-01

    Samples of annealed sponge and crystal-bar Zr and Zircaloy-2 have been examined following irradiation in EBR-II at temperatures ≅ 700 K. Loop analysis shows that there is selective denuding of interstitial loops near to some grain boundaries indicating that such boundaries are net sinks for interstitial point defects. Furthermore, in sponge Zr and Zircaloy-2, vacancy c-component loops are observed running into the grain boundaries showing that the grain boundaries are not preferred sinks for vacancies. Cavities are observed in all samples. In crystal-bar Zr and sponge Zr they are mostly observed adjacent to grain boundaries. They are also sometimes found within grains associated with precipitates. The cavities are more common in the crystal-bar Zr and this is probably because both the sponge Zr and Zircaloy-2 contain vacancy c-component loops which compete for vacancies (assuming that the cavities are vacancy sinks). Only some of the grain boundaries have cavities adjacent to them and this may be related to the orientation of the boundary. (orig.)

  14. Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations

    International Nuclear Information System (INIS)

    Bai, Xian-Ming; Zhang, Yongfeng; Tonks, Michael R.

    2015-01-01

    Strong thermal gradients in low-thermal-conductivity ceramics may drive extended defects, such as grain boundaries and voids, to migrate in preferential directions. In this work, molecular dynamics simulations are conducted to study thermal gradient driven grain boundary migration and to verify a previously proposed thermal gradient driving force equation, using uranium dioxide as a model system. It is found that a thermal gradient drives grain boundaries to migrate up the gradient and the migration velocity increases under a constant gradient owing to the increase in mobility with temperature. Different grain boundaries migrate at very different rates due to their different intrinsic mobilities. The extracted mobilities from the thermal gradient driven simulations are compared with those calculated from two other well-established methods and good agreement between the three different methods is found, demonstrating that the theoretical equation of the thermal gradient driving force is valid, although a correction of one input parameter should be made. The discrepancy in the grain boundary mobilities between modeling and experiments is also discussed.

  15. On the grain boundary hardening in a B-bearing 304 austenitic stainless steel

    International Nuclear Information System (INIS)

    Yao, X.X.

    1999-01-01

    The precipitates, (Cr,Fe) 23 (C,B) 6 carbides and (Cr,Fe) 2 B borides, formed along the grain boundaries in a 304 austenitic stainless steel containing boron of 33 ppm after solution treatment at 1100 C for 1 h followed by isothermal ageing for 0.5 h at temperatures ranging from 750 to 1050 C have been identified. The influence of these precipitates on the grain boundary hardening has been investigated by means of micro-Vickers hardness measurements. It is found that the degree of grain boundary hardening below 900 C decreases, while it increases above 900 C with increasing ageing temperature. The dissolution of (Cr,Fe) 23 (C,B) 6 carbides and the precipitation of (Cr,Fe) 2 B borides are associated with the changes of grain boundary hardening in this B-bearing 304 austenitic stainless steel between 750 and 1100 C. The non-equilibrium boron segregation enhances the grain boundary hardening when the ageing temperature is above 900 C. (orig.)

  16. Partitioning of water between point defects, dislocations, and grain boundaries in olivine

    Science.gov (United States)

    Tielke, J. A.; Mecklenburgh, J.; Mariani, E.; Wheeler, J.

    2017-12-01

    Estimates of the storage capacity of water in the interior of the Earth and other terrestrial planets vary significantly. One interpretation is that water in planetary interiors exists primarily as hydrogen ions, dissociated from liquid water, that are associated with point defects in the crystal structure of nominally anhydrous minerals. However, dislocations and grain boundaries may contribute significantly to the storage capacity of water in planetary interiors, but hydrogen concentrations in dislocations and grain boundaries are difficult to quantify. To measure the water storage capacity of dislocations and grain boundaries, we are analyzing results from high-temperature and high-pressure experiments where deuterium, a stable isotope of hydrogen, was incorporated into olivine, the dominate phase in the upper mantle. Compared to hydrogen, deuterium concentrations can be determined at much higher spatial resolution using secondary-ion mass spectroscopy. The concentration of deuterium in the samples will also be quantified using Fourier transform infrared spectroscopy for comparison to results for hydrogen-bearing olivine. The spatial distribution of regions with different densities of geometrically-necessary dislocations and the locations of grain boundaries will be determined using electron-backscatter diffraction (EBSD) analyses. Correlation of the concentration of deuterium with dislocation densities and grain boundaries will be used to examine the partitioning of water-derived species between the different types of defects. Ultimately, these data will be used to place more realistic bounds on the storage capacity of water in the interior of Earth and of other terrestrial planets.

  17. Effect of solute concentration on grain boundary migration with segregation in stainless steel and model alloys

    Science.gov (United States)

    Kanda, H.; Hashimoto, N.; Takahashi, H.

    The phenomenon of grain boundary migration due to boundary diffusion via vacancies is a well-known process for recrystallization and grain growth during annealing. This phenomenon is known as diffusion-induced grain boundary migration (DIGM) and has been recognized in various binary systems. On the other hand, grain boundary migration often occurs under irradiation. Furthermore, such radiation-induced grain boundary migration (RIGM) gives rise to solute segregation. In order to investigate the RIGM mechanism and the interaction between solutes and point defects during the migration, stainless steel and Ni-Si model alloys were electron-irradiated using a HVEM. RIGM was often observed in stainless steels during irradiation. The migration rate of boundary varied, and three stages of the migration were recognized. At lower temperatures, incubation periods up to the occurrence of the boundary migration were observed prior to first stage. These behaviors were recognized particularly for lower solute containing alloys. From the relation between the migration rates at stage I and inverse temperatures, activation energies for the boundary migration were estimated. In comparison to the activation energy without irradiation, these values were very low. This suggests that the RIGM is caused by the flow of mixed-dumbbells toward the grain boundary. The interaction between solute and point defects and the effective defect concentration generating segregation will be discussed.

  18. Superplasticity and grain boundary character distribution in overaged Al-Li-Cu-Mg-Zr alloy

    International Nuclear Information System (INIS)

    Avramovic-Cingara, G.; Aust, K.T.; Perovic, D.D.; McQueen, H.J.

    1995-01-01

    Samples of 8091 alloy were subjected to a thermomechanical processing (TMP) treatment that included the following stages: overaging before deformation, multistage deformation at 300 deg C and strain rate change tests for superplasticity. Torsional deformation was utilized both to develop the refined microstructure and to test for superplasticity. The strain rate sensitivity, m, of the material ranged between 0.30 and 0.45 at 450 deg C for strain rates between 8 x 10 -2 and 10 -3 s -1 . The grain boundary character distribution (GBCD) of thermomechanically processed Al-Li-Cu-Mg-Zr (8091) alloy, which develops good superplastic response, has been determined by an electron backscattering diffraction technique (EBSD). All grain boundaries have been classified into one of three categories in terms of Σ values : low angle, coincidence site lattice and random high angle boundaries. Quantitative studies of grain boundary character were done after various processing stages to obtain evidence about structure evolution and indicate an increase in Σ boundary frequency following TMP. Selected area electron diffraction examination (SAD) gave evidence about the refined structure, in which the grain boundary misorientation increased EBSD how the grain boundary character was changed to high Σ values. TEM analyses indicate that the T 2 phase is responsible for substructure stabilization. There is no evidence of cavity formation during superplastic deformation by torsion, which suggests that cavity nucleation is strongly influenced by the nature of stress. (author). 32 refs., 3 tabs., 9 figs

  19. Study of the Sensitization on the Grain Boundary in Austenitic Stainless Steel Aisi 316

    Directory of Open Access Journals (Sweden)

    Kocsisová Edina

    2014-12-01

    Full Text Available Intergranular corrosion (IGC is one of the major problems in austenitic stainless steels. This type of corrosion is caused by precipitation of secondary phases on grain boundaries (GB. Precipitation of the secondary phases can lead to formation of chromium depleted zones in the vicinity of grain boundaries. Mount of the sensitization of material is characterized by the degree of sensitization (DOS. Austenitic stainless steel AISI 316 as experimental material had been chosen. The samples for the study of sensitization were solution annealed on 1100 °C for 60 min followed by water quenching and then sensitization by isothermal annealing on 700 °C and 650 °C with holding time from 15 to 600 min. Transmission electron microscopy (TEM was used for identification of secondary phases. Electron backscattered diffraction (EBSD was applied for characterization of grain boundary structure as one of the factors which influences on DOS.

  20. Numerical evaluation of electromagnetic force induced in high Tc superconductor with grain boundary

    International Nuclear Information System (INIS)

    Hashizume, Hidetoshi; Toda, Saburo; Maeda, Koutaro

    1996-01-01

    After high T c superconducting material was discovered, its superconducting characteristic has been improved so that its critical current density becomes comparable with that of metal alloy superconductors. Together with this progress of the high T c material, it is considered to apply the materials to generating levitation force in combination with permanent magnets. In this case, it becomes very important to evaluate quantitatively the electromagnetic force for designing of the devices. Some researches have used numerical analysis to evaluate the force, where the grain boundary was ignored or treated as nonconducting. In the real materials, however, some part of the screening current can pass through the grain boundary. In this paper, therefore, two dimensional electromagnetic analysis was performed with a new method to treat the grain boundaries, and its effect on the levitation force was discussed

  1. Grain boundary engineering for control of tellurium diffusion in GH3535 alloy

    Science.gov (United States)

    Fu, Cai-Tao; Yinling, Wang; Chu, Xiang-Wei; Jiang, Li; Zhang, Wen-Zhu; Bai, Qin; Xia, Shuang; Leng, Bin; Li, Zhi-Jun; Ye, Xiang-Xi; Liu, Fang

    2017-12-01

    The effect of grain boundary engineering (GBE) on the Te diffusion along the surface grain boundaries was investigated in GH3535 alloy. It can be found that GBE treatment increases obviously the fraction of low-Σ coincidence site lattice (CSL) boundaries, especially the Σ3 ones, and introduces the large-size grain clusters. When the as-received (AR) and GBE-treated (GBET) specimens were exposed to Te vapor, only Σ3 boundaries were found to be resistant to Te diffusion. From the cross section and the surface, the fewer Te-attacked grain boundaries and the thinner corrosion layer can be observed in the GBET sample. The improvement of resistance to Te diffusion in the GBET sample can be attributed to the large size grain-clusters associated with high proportion of the Σ3n boundaries.

  2. Physical behaviors of impure atoms during relaxation of impure NiAl-based alloy grain boundary

    International Nuclear Information System (INIS)

    Zheng Liping; Jiang Bingyao; Liu Xianghuai; Li Douxing

    2003-01-01

    The Monte Carlo simulation with the energetics described by the embedded atom method has been employed to mainly study physical behaviors of boron atoms during relaxation of the Ni 3 Al-x at.% B grain boundary. During relaxation of impure Ni 3 Al grain boundaries, authors suggest that for different types of impure atoms (Mg, B, Cr and Zr atoms etc.), as the segregating species, they have the different behaviors, but as the inducing species, they have the same behaviors, i.e. they all induce Ni atoms to substitute Al atoms. Calculations show that at the equilibrium, when x(the B bulk concentration) increases from 0.1 to 0.9, the peak concentration of B increases, correspondently, the peak concentration of Ni maximizes but the valley concentration of Al minimizes, at x=0.5. The calculations also show the approximate saturation of Ni at the grain boundary at x=0.5

  3. First-principles study of the effects of segregated Ga on an Al grain boundary

    International Nuclear Information System (INIS)

    Zhang Ying; Lu Guanghong; Wang Tianmin; Deng Shenghua; Shu Xiaolin; Kohyama, Masanori; Yamamoto, Ryoichi

    2006-01-01

    The effects of different amounts of segregated Ga (substitutional) on an Al grain boundary have been investigated by using a first-principles pseudopotential method. The segregated Ga is found to draw charge from the surrounding Al due to the electronegativity difference between Ga and Al, leading to a charge density reduction between Ga and Al as well as along the Al grain boundary. Such an effect can be enhanced by increasing the Ga segregation amount. With further Ga segregated, in addition to the charge-drawing effect that occurs in the Al-Ga interface, a heterogeneous α-Ga-like phase can form in the grain boundary, which greatly alters the boundary structure. These effects are suggested to be responsible for Ga-induced Al intergranular embrittlement

  4. Improvement of corrosion resistance in austenitic stainless steel by grain boundary character distribution control

    International Nuclear Information System (INIS)

    Wang, Yun; Kaneda, Junya; Kasahara, Shigeki; Shigenaka, Naoto

    2012-01-01

    Strauss test, Coriou test and Huey test were conducted on a Type 316L austenitic stainless steel. Improvement in grain boundary corrosion resistance was verified after raising low Σ coincidence site lattice (CSL) grain boundary (GB) frequency by controlling grain boundary character distribution (GBCD). During crevice corrosion test under gamma-ray irradiation, initiation frequency of GB corrosion after GBCD controlled specimens decreased to 1/10 of GBCD uncontrolled counterpart along with lower depth of corrosion. Stress corrosion cracking (SCC) propagation rate of GBCD controlled specimen decreased to less than 1/2 of GBCD uncontrolled specimen in high temperature and high pressure water. Based on these results, we expect that GBCD control will improve corrosion resistance of austenitic material in a wide range of application and environment. (author)

  5. Grain-boundary free energy in an assembly of elastic disks.

    Science.gov (United States)

    Lusk, Mark T; Beale, Paul D

    2004-02-01

    Grain-boundary free energy is estimated as a function of misoriention for symmetric tilt boundaries in an assembly of nearly hard disks. Fluctuating cell theory is used to accomplish this since the most common techniques for calculating interfacial free energy cannot be applied to such assemblies. The results are analogous to those obtained using a Leonard-Jones potential, but in this case the interfacial energy is dominated by an entropic contribution. Disk assemblies colorized with free and specific volume elucidate differences between these two characteristics of boundary structure. Profiles are also provided of the Helmholtz and Gibbs free energies as a function of distance from the grain boundaries. Low angle grain boundaries are shown to follow the classical relationship between dislocation orientation/spacing and misorientation angle.

  6. Study of grain boundary tunneling in barium-titanate ceramic films

    CERN Document Server

    Wong, H; Poon, M C

    1999-01-01

    The temperature and the electric-field dependences of the current-voltage characteristics and the low-frequency noise of barium-titanate ceramic films are studied. An abnormal field dependence is observed in the resistivity of BaTiO sub 3 materials with a small average grain size. In addition, experiments show that the low-frequency noise behaviors are governed by grain-boundary tunneling at room temperature and by trapping-detrapping of grain-boundary states at temperatures above the Curie point. Physical models for the new observations are developed. Results suggest that grain-boundary tunneling of carriers is as important as the double Schottky barrier in the current conduction in BaTiO sub 3 materials with small grain sizes.

  7. Grain boundary and grain interior conduction in γ'-Bi2MoO6

    International Nuclear Information System (INIS)

    Vera, C.M.C.; Aragon, R.

    2005-01-01

    Impedance spectroscopy of fine grained ( 2 MoO 6 samples, in the frequency range of 0.1 Hz-250 kHz, relevant to sensor applications, up to 800 deg. C, has been used to characterize grain boundary and grain interior contributions to conduction. Above 500 deg. C, the grain boundary contribution is no longer rate limiting and conduction is dominated by the grain interior component. The corresponding activation energies are 0.98 eV for grain boundary and 0.73 eV for grain interior components. The weak dependence of conductivity on oxygen partial pressure below 500 deg. C can be attributed to electrode-electrolyte interface phenomena, whereas the robust response to ethanol is commensurate with changes in intrinsic ionic conductivity

  8. Automatic kinetic Monte-Carlo modeling for impurity atom diffusion in grain boundary structure of tungsten material

    Directory of Open Access Journals (Sweden)

    Atsushi M. Ito

    2017-08-01

    Full Text Available The diffusion process of hydrogen and helium in plasma-facing material depends on the grain boundary structures. Whether a grain boundary accelerates or limits the diffusion speed of these impurity atoms is not well understood. In the present work, we proposed the automatic modeling of a kinetic Monte-Carlo (KMC simulation to treat an asymmetric grain boundary structure that corresponds to target samples used in fusion material experiments for retention and permeation. In this method, local minimum energy sites and migration paths for impurity atoms in the grain boundary structure are automatically found using localized molecular dynamics. The grain boundary structure was generated with the Voronoi diagram. Consequently, we demonstrate that the KMC simulation for the diffusion process of impurity atoms in the generated grain boundary structure of tungsten material can be performed.

  9. Hierarchical thermoelectrics : Crystal grain boundaries as scalable phonon scatterers

    NARCIS (Netherlands)

    Selli, Daniele; Boulfelfel, Salah Eddine; Schapotschnikow, PZ; Donadio, Davide; Leoni, Stefano

    2016-01-01

    Thermoelectric materials are strategically valuable for sustainable development, as they allow for the generation of electrical energy from wasted heat. In recent years several strategies have demonstrated some efficiency in improving thermoelectric properties. Dopants affect carrier

  10. Determination of compositional ordering at grain boundaries in boron-doped Ni3Al

    International Nuclear Information System (INIS)

    Mills, M.J.

    1989-01-01

    The effects of crystal thickness and defocus on the superlattice contrast from HRTEM images have been demonstrated. The results indicate that fine, FCC fringe spacings in the vicinity of these grain boundaries can be produced if the boundary is slightly inclined to the electron beam, creating the false impression that the region is compositionally disordered. For properly chosen defocus conditions and boundary orientation, contrast typical of the ordered structure extends up to the estimated position of the boundary plane. The lack of a distinct disordered region suggests that microplasticity near grain boundaries is not significantly affected by the presence of B, and that its influence must be highly localized to the boundaries

  11. Estimation of grain boundary diffusivity in near-α titanium polycrystals

    International Nuclear Information System (INIS)

    Brockman, Robert A.; Pilchak, Adam L.; John Porter, W.; John, Reji

    2011-01-01

    The role of enhanced grain boundary diffusivity in high-temperature diffusion of interstitial elements through metals is widely recognized but poorly characterized in most materials. This paper summarizes an effort to estimate grain boundary diffusivity of oxygen in a near-α titanium alloy, Ti-6Al-2Sn-4Zr-2Mo-0.1Si, by explicitly incorporating microstructure obtained from electron backscatter diffraction into an analytical model. Attention is focused on near-surface diffusion behavior contributing to the rapid ingress of oxygen and possible crack initiation in high-temperature environments.

  12. Oxygen diffusion in nanocrystalline yttria-stabilized zirconia: the effect of grain boundaries.

    Science.gov (United States)

    De Souza, Roger A; Pietrowski, Martha J; Anselmi-Tamburini, Umberto; Kim, Sangtae; Munir, Zuhair A; Martin, Manfred

    2008-04-21

    The transport of oxygen in dense samples of yttria-stabilized zirconia (YSZ), of average grain size d approximately 50 nm, has been studied by means of 18O/16O exchange annealing and secondary ion mass spectrometry (SIMS). Oxygen diffusion coefficients (D*) and oxygen surface exchange coefficients (k*) were measured for temperatures 673grain boundaries. Rather, the analysis indicates that grain boundaries hinder oxygen transport.

  13. Segregation of sp-impurities at grain boundaries and surfaces: comparison of fcc cobalt and nickel

    Czech Academy of Sciences Publication Activity Database

    Všianská, Monika; Vémolová, H.; Šob, Mojmír

    2017-01-01

    Roč. 25, č. 8 (2017), č. článku 085004. ISSN 0965-0393 R&D Projects: GA ČR(CZ) GA16-24711S Institutional support: RVO:68081723 Keywords : local magnetic-moments * total-energy calculations * augmented-wave method * solute segregation * tilt boundaries * embrittling potency * alloying elements * hcp metals * basis-set * 1st-principles * grain boundary segregation * strengthening/embrittling energy * grain boundary magnetism * ab initio calculations * surface segregation Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 1.891, year: 2016

  14. Grain boundaries and defects in superconducting Bi-Sr-Ca-Cu-O ceramics

    International Nuclear Information System (INIS)

    Ramesh, R.; Bagley, B.G.; Tarascon, J.M.; Green, S.M.; Rudee, M.L.; Luo, H.L.

    1990-01-01

    Defects and structural interfaces in superconducting Bi-Sr-Ca-Cu-O have been characterized by transmission electron microscopy. The superconducting phase exhibits frequent variations in the stacking sequence (polytypoids). Dislocations, observed inside the grains, either introduce or accommodate the shear in the a-b plane and the local composition fluctuations. In general, the grains exhibit a platelike morphology with the a-b plane as the grain boundary plane. Grain boundaries along the short edge are generally disordered, whereas those near the long edge generally have a thin layer of the lower T c polytypoid. Coherent intragranular boundaries are also observed

  15. Concurrent grain boundary motion and grain rotation under an applied stress

    International Nuclear Information System (INIS)

    Gorkaya, Tatiana; Molodov, Konstantin D.; Molodov, Dmitri A.; Gottstein, Guenter

    2011-01-01

    Simultaneous shear coupling and grain rotation were observed experimentally during grain boundary migration in high-purity Al bicrystals subjected to an external mechanical stress at elevated temperatures. This behavior is interpreted in terms of the structure of the investigated planar 18.2 o non-tilt grain boundary with a 20 o twist component. For characterization of the grain rotation after annealing under stress the bicrystal surface topography across the boundary was measured by atomic force microscopy. The temperature dependence of the boundary migration rate was measured and the migration activation energy determined.

  16. Precession electron diffraction for SiC grain boundary characterization in unirradiated TRISO fuel

    International Nuclear Information System (INIS)

    Lillo, T.M.; Rooyen, I.J. van; Wu, Y.Q.

    2016-01-01

    Highlights: • SiC grain orientation determined by TEM-based precession electron diffraction. • Orientation data improved with increasing TEM sample thickness. • Fraction of low angle grain boundaries lower from PED data than EBSD data. • Fractions of high angle and CSL-related boundaries similar to EBSD data. - Abstract: Precession electron diffraction (PED), a transmission electron microscopy-based technique, has been evaluated for the suitability for evaluating grain boundary character in the SiC layer of tristructural isotropic (TRISO) fuel. This work reports the effect of transmission electron microscope (TEM) lamella thickness on the quality of data and establishes a baseline comparison to SiC grain boundary characteristics, in an unirradiated TRISO particle, determined previously using a conventional electron backscatter diffraction (EBSD) scanning electron microscope (SEM)-based technique. In general, it was determined that the lamella thickness produced using the standard focused ion beam (FIB) fabrication process (∼80 nm), is sufficient to provide reliable PED measurements, although thicker lamellae (∼120 nm) were found to produce higher quality orientation data. Also, analysis of SiC grain boundary character from the TEM-based PED data showed a much lower fraction of low-angle grain boundaries compared to SEM-based EBSD data from the SiC layer of a TRISO-coated particle made using the same fabrication parameters and a SiC layer deposited at a slightly lower temperature from a surrogate TRISO particle. However, the fractions of high-angle and coincident site lattice (CSL)-related grain boundaries determined by PED are similar to those found using SEM-based EBSD. Since the grain size of the SiC layer of TRSIO fuel can be as small as 250 nm (Kirchhofer et al., 2013), depending on the fabrication parameters, and since grain boundary fission product precipitates in irradiated TRISO fuel can be nano-sized, the TEM-based PED orientation data

  17. Molecular dynamics study on microstructure of near grain boundary distortion region in small grain size nano- NiAl alloy

    International Nuclear Information System (INIS)

    Wang, J.Y.; Wang, X.W.; Rifkin, J.; Li, D.X.

    2001-12-01

    Using the molecular dynamics simulation method, the microstructure of distortion region near curved amorphous-like grain boundary in nano-NiAl alloy is studied. The results showed that due to the internal elastic force of high energy grain boundary, distortion layer exists between grain and grain boundary. The lattice expansion and structure factor decreasing are observed in this region. Stacking fault in sample with grain size 3.8nm is clearly observed across the distortion region at the site very close to grain. The influences of different grain sizes on average distortion degree and volume fractions of distortion region, grain and grain boundary are also discussed. (author)

  18. Effects of microstructures and creep conditions on the fractal dimension of grain boundary fracture in high-temperature creep of heat-resistant alloys

    International Nuclear Information System (INIS)

    Tanaka, Manabu

    1993-01-01

    The effects of microstructural aspects, such as grain size and grain boundary configuration, and creep conditions on the fractal dimension of the grain boundary fracture were examined using several heat-resistant alloys, principally in an analysis scale range between one grain boundary length and specimen size. Grain boundary fracture surface profiles in the heat-resistant alloys exhibited a fractal nature in the scale range between one grain boundary length and specimen size as well as in the scale range below one grain boundary length. The fractal dimension of the grain boundary fracture slightly increased with decreasing grain size and was generally a little larger in the specimens with serrated grain boundaries than in those with straight grain boundaries. The fractal dimension of the grain boundary and the number of grain boundary microcracks which affected the grain boundary fracture patterns were a little larger in the specimen with the smaller grain size, and were also larger in the specimen with serrated grain boundaries. The fractal dimension of the grain boundary fracture increased with decreasing creep stress in the temperature range from 973 to 1422 K in these alloys, since more grain boundary microcracks existed in the specimens ruptured under the lower stresses at the higher temperatures. (orig.) [de

  19. Excitonic localization in AlN-rich AlxGa1−xN/AlyGa1−yN multi-quantum-well grain boundaries

    KAUST Repository

    Ajia, Idris A.

    2014-09-22

    AlGaN/AlGaN multi-quantum-wells (MQW) with AlN-rich grains have been grown by metal organic chemical vapor deposition. The grains are observed to have strong excitonic localization characteristics that are affected by their sizes. The tendency to confine excitons progressively intensifies with increasing grain boundary area. Photoluminescence results indicate that the MQW have a dominant effect on the peak energy of the near-bandedge emission at temperatures below 150 K, with the localization properties of the grains becoming evident beyond 150 K. Cathodoluminescence maps reveal that the grain boundary has no effect on the peak intensities of the AlGaN/AlGaN samples.

  20. A quantitative atom probe study of the Nb excess at prior austenite grain boundaries in a Nb microalloyed strip-cast steel

    International Nuclear Information System (INIS)

    Felfer, Peter J.; Killmore, Chris R.; Williams, Jim G.; Carpenter, Kristin R.; Ringer, Simon P.; Cairney, Julie M.

    2012-01-01

    Most modern HSLA steels rely on the effect of Nb in steels to achieve the properties desired for a specific application. While the role of Nb in forming precipitates has been well characterized, its role in a solid solution is less well understood due to the difficulty of obtaining quantitative experimental data. In the current work, site-specific atom probe tomography was used to quantify the amount of Nb present at prior austenite grain boundaries in a commercial strip-cast steel, produced via the Castrip ® process. This was compared to the amount of Nb found at ferrite–ferrite grain boundaries that had formed during the transformation from austenite to ferrite. With the interfacial excess Nb measured, thermodynamic calculations were carried out and compared to the change in transformation temperature obtained by dilatometry, with reference to a comparable Nb free, strip-cast steel.

  1. In situ TEM nanoindentation and dislocation-grain boundary interactions : a tribute to David Brandon

    NARCIS (Netherlands)

    de Hosson, J.T.M.; Soer, W.A.; Minor, A.M.; Shan, Z.W.; Stach, E.A.; Asif, S.A.S.; Warren, O.L.

    2006-01-01

    As a tribute to the scientific work of Professor David Brandon, this paper delineates the possibilities of utilizing in situ transmission electron microscopy to unravel dislocation-grain boundary interactions. In particular, we have focused on the deformation characteristics of Al-Mg films. To this

  2. Interstitial and substitutional solute segregation at individual grain boundaries of α-iron: data revisited

    Czech Academy of Sciences Publication Activity Database

    Lejček, Pavel; Hofmann, S.

    2016-01-01

    Roč. 28, č. 6 (2016), 1-9, č. článku 064001. ISSN 0953-8984 R&D Projects: GA ČR GAP108/12/0144 Institutional support: RVO:68378271 Keywords : anisotropy * enthalpy- entropy compensation effect * grain boundary * iron solute segregation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.649, year: 2016

  3. On the segregation behavior of tin and antimony at grain boundaries of polycrystalline bcc iron

    Czech Academy of Sciences Publication Activity Database

    Lejček, Pavel; Šandera, P.; Horníková, J.; Pokluda, J.; Godec, M.

    2016-01-01

    Roč. 363, Feb (2016), 140-144 ISSN 0169-4332 R&D Projects: GA ČR GAP108/12/0144 Institutional support: RVO:68378271 Keywords : grain boundary segregation * tin * antimony * Fe based alloy * AES quantification Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.387, year: 2016

  4. Grain boundary segregation of antimony in .alfal-iron: prediction and experimental data

    Czech Academy of Sciences Publication Activity Database

    Lejček, Pavel

    2004-01-01

    Roč. 378, - (2004), s. 85-88 ISSN 0925-8388 Institutional research plan: CEZ:AV0Z1010914 Keywords : metals * grain boundaries * thermal analysis * electron emission spectroscopies Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.562, year: 2004

  5. Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

    International Nuclear Information System (INIS)

    Helgee, Edit E.; Isacsson, Andreas

    2016-01-01

    Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of the adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable

  6. Thermodynamic effect of elastic stress on grain boundary segregation of phosphorus in a low alloy steel

    Czech Academy of Sciences Publication Activity Database

    Zheng, L.; Lejček, Pavel; Song, S.; Schmitz, G.; Meng, Y.

    2015-01-01

    Roč. 647, Oct (2015), s. 172-178 ISSN 0925-8388 R&D Projects: GA ČR GAP108/12/0144 Institutional support: RVO:68378271 Keywords : grain boundaries * segregation * elastic stress * thermodynamics * chemical potential * molar volume Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.014, year: 2015

  7. Effect of solute interaction on interfacial and grain boundary embrittlement in binary alloys

    Czech Academy of Sciences Publication Activity Database

    Lejček, Pavel

    2013-01-01

    Roč. 48, č. 6 (2013), 2574-2580 ISSN 0022-2461 R&D Projects: GA ČR GAP108/12/0144 Institutional research plan: CEZ:AV0Z10100520 Keywords : interfacial segregation * grain boundary embrittlement * binary interaction * modeling * thermodynamics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.305, year: 2013

  8. Statistical model for grain boundary and grain volume oxidation kinetics in UO2 spent fuel

    International Nuclear Information System (INIS)

    Stout, R.B.; Shaw, H.F.; Einziger, R.E.

    1989-09-01

    This paper addresses statistical characteristics for the simplest case of grain boundary/grain volume oxidation kinetics of UO 2 to U 3 O 7 for a fragment of a spent fuel pellet. It also presents a limited discussion of future extensions to this simple case to represent the more complex cases of oxidation kinetics in spent fuels. 17 refs., 1 fig

  9. The Pinning by Particles of Low and High Angle Grain Boundaries during Grain Growth

    DEFF Research Database (Denmark)

    Tweed, C.J.; Ralph, B.; Hansen, Niels

    1984-01-01

    A study has been made using transmission electron microscopy of the pinning of grain boundaries in aluminium during grain growth by fine dispersions of alumina particles. The boundary parameters have been determined with precision and the pinning effects measured using an approach due to Ashby...

  10. submitter Thermal stability of interface voids in Cu grain boundaries with molecular dynamic simulations

    CERN Document Server

    Xydou, A; Aicheler, M; Djurabekova, F

    2016-01-01

    By means of molecular dynamic simulations, the stability of cylindrical voids is examined with respect to the diffusion bonding procedure. To do this, the effect of grain boundaries between the grains of different crystallographic orientations on the void closing time was studied at high temperatures from 0.7 up to 0.94 of the bulk melting temperature $(T_m)$. The diameter of the voids varied from 3.5 to 6.5 nm. A thermal instability occurring at high temperatures at the surface of the void placed in a grain boundary triggered the eventual closure of the void at all examined temperatures. The closing time has an exponential dependence on the examined temperature values. A model based on the defect diffusion theory is developed to predict the closing time for voids of macroscopic size. The diffusion coefficient within the grain boundaries is found to be overall higher than the diffusion coefficient in the region around the void surface. The activation energy for the diffusion in the grain boundary is calculate...

  11. Dissolution of kinetics of nanoscale liquid Pb/Bi inclusions at a grain boundary in aluminium

    DEFF Research Database (Denmark)

    Prokofjev, Sergei I.; Johnson, Erik; Zhilin, Victor M.

    2008-01-01

    of the inclusions was observed until their complete disappearance. Digitized video recordings of the process of dissolution were used to obtain the dependence of the inclusion size with time. The kinetics of the dissolution of the grain boundary inclusions can be described with a model where it is assumed...

  12. Detection of grain-boundary resistance to slip transfer using nanoindentation

    NARCIS (Netherlands)

    Soer, WA; De Hosson, JTM

    2005-01-01

    Nanoindentation measurements near a high-angle grain boundary in a Fe-14%Si bicrystal showed dislocation pile-up and transmission across the boundary. The latter is observed as a characteristic displacement jump, from which the Hall-Petch slope can be calculated as a measure for the slip

  13. Removing grain boundaries from three-dimensional colloidal crystals using active dopants

    NARCIS (Netherlands)

    van der Meer, B.; Dijkstra, M.; Filion, L.C.

    2016-01-01

    Using computer simulations we explore how grain boundaries can be removed from three-dimensional colloidal crystals by doping with a small fraction of active colloids. We show that for sufficient selfpropulsion, the system is driven into a crystal-fluid coexistence. In this phase separated regime,

  14. Compressive intrinsic stress originates in the grain boundaries of dense refractory polycrystalline thin films

    Energy Technology Data Exchange (ETDEWEB)

    Magnfält, D., E-mail: danma@ifm.liu.se; Sarakinos, K. [Nanoscale Engineering Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping (Sweden); Fillon, A.; Abadias, G. [Institut P' , Département Physique et Mécanique des Matériaux, Université de Poitiers-CNRS-ENSMA, SP2MI, Téléport 2, Bd M. et P. Curie, F-86962 Chasseneuil-Futuroscope (France); Boyd, R. D.; Helmersson, U. [Plasma and Coatings Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping (Sweden)

    2016-02-07

    Intrinsic stresses in vapor deposited thin films have been a topic of considerable scientific and technological interest owing to their importance for functionality and performance of thin film devices. The origin of compressive stresses typically observed during deposition of polycrystalline metal films at conditions that result in high atomic mobility has been under debate in the literature in the course of the past decades. In this study, we contribute towards resolving this debate by investigating the grain size dependence of compressive stress magnitude in dense polycrystalline Mo films grown by magnetron sputtering. Although Mo is a refractory metal and hence exhibits an intrinsically low mobility, low energy ion bombardment is used during growth to enhance atomic mobility and densify the grain boundaries. Concurrently, the lateral grain size is controlled by using appropriate seed layers on which Mo films are grown epitaxially. The combination of in situ stress monitoring with ex situ microstructural characterization reveals a strong, seemingly linear, increase of the compressive stress magnitude on the inverse grain size and thus provides evidence that compressive stress is generated in the grain boundaries of the film. These results are consistent with models suggesting that compressive stresses in metallic films deposited at high homologous temperatures are generated by atom incorporation into and densification of grain boundaries. However, the underlying mechanisms for grain boundary densification might be different from those in the present study where atomic mobility is intrinsically low.

  15. Grain boundary sweeping and dissolution effects on fission product behavior under severe fuel damage accident conditions

    International Nuclear Information System (INIS)

    Rest, J.

    1985-10-01

    The theoretical FASTGRASS-VFP model has been used in the interpretation of fission gas, iodine, tellurium, and cesium release from severe-fuel-damage (SFD) tests performed in the PBF reactor in Idaho. A theory of grain boundary sweeping of gas bubbles, gas bubble behavior during fuel liquefaction (destruction of grain boundaries due to formation of a U-rich melt phase), and during U-Zr eutectic melting has been included within the FASTGRASS-VFP formalism. The grain-boundary-sweeping theory considers the interaction between the moving grain boundary and two distinct size classes of bubbles, those on grain faces and on grain edges. The theory of the effects of fuel liquefaction and U-Zr eutectic melting on fission product behavior considers the migration and coalescence of fission gas bubbles in either molten uranium, or a zircaloy-uranium eutectic melt. The FASTGRASS-VFP predictions, measured release rates from the above tests, and previously published release rates are compared and differences between fission product behavior in trace-irradiated and in normally irradiated fuel are highlighted

  16. Direct observations of grain boundary phenomena during indentation of Al and Al-Mg thin films

    NARCIS (Netherlands)

    Soer, WA; De Hosson, JTM; Minor, AM; Stach, EA; Morris, Joan K.; Corcoran, SG; Joo, YC; Moody, NR; Suo, Z

    2004-01-01

    The deformation behaviour of Al and Al-Mg thin films has been studied with the unique experimental approach of in-situ nanoindentation in a transmission electron microscope. This paper concentrates on the role of solute Mg additions in the transfer of plasticity across grain boundaries. The

  17. Silicalite-1 polycrystalline layers and crystal twins: Morphology and grain boundaries

    Czech Academy of Sciences Publication Activity Database

    Brabec, Libor; Kočiřík, Milan

    2007-01-01

    Roč. 102, č. 1 (2007), s. 67-74 ISSN 0254-0584 R&D Projects: GA ČR GA203/05/0846 Institutional research plan: CEZ:AV0Z40400503 Keywords : silicalite-1 * HF acid * etching * grain boundaries Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.871, year: 2007

  18. Deformation by grain boundary sliding and slip creep versus diffusional creep

    International Nuclear Information System (INIS)

    Ruano, O A; Sherby, O D; Wadsworth, J.

    1998-01-01

    A review is presented of the debates between the present authors and other investigators regarding the possible role of diffusional creep in the plastic flow of polycrystalline metals at low stresses. These debates are recorded in eleven papers over the past seventeen years. ln these papers it has been shown that the creep rates of materials in the so-called diffusional creep region are almost always higher than those predicted by the diffusional creep theory. Additionally, the predictions of grain size effects and stress exponents from diffusional creep theory are often not found in the experimental data. Finally, denuded zones have been universally considered to be direct evidence for diffusional creep; but, those reported in the literature are shown to be found only under conditions where a high stress exponent is observed. Also, the locations of the denuded zones do not match those predicted. Alternative mechanisms are described in which diffusion-controlled dislocation creep and/or grain boundary sliding are the dominant deformation processes in low-stress creep. It is proposed that denuded zones are formed by stress-directed grain boundary migration with the precipitates dissolving in the moving grain boundaries. The above observations have led us to the conclusion that grain boundary sliding and slip creep are in fact the principal mechanisms for observations of plastic flow in the so-called diffusional creep regions

  19. Concentration contours in lattics and grain boundary diffusion in a polycrystalline solid

    International Nuclear Information System (INIS)

    Kim, Yong Soo; Jae, Won Mok; El Saied, Usama; Olander, Donald R.

    1995-01-01

    Grain boundary diffusion plays significant role in the fission gas release, which is one of the crucial processes dominating nuclear fuel performance. Gaseous fission products such as Xe and Kr generated inside fuel pellet have to diffuse in the lattice and in the grain boundary before they reach open space in the fuel rod. In the mean time, the grains in the fuel pellet grow and shrink according to grain growth kinetics, especially at elevated temperature at which nuclear reactors are operating. Thus the boundary movement ascribed to the grain growth greatly influences the fission gas release rate by lengthening or shortening the lattice diffusion distance, which is the rate limiting step. Sweeping fission gases by the moving boundary contributes to the increment of the fission gas release as well. Lattice and grain boundary diffusion processes in the fission gas release can be studied by 'tracer diffusion' technique, by which grain boundary diffusivity can be estimated and used directly for low burn up fission gas release analysis. However, even for tracer diffusion analysis, taking both the intragranular grain growth and the diffusion processes simultaneously into consideration is not easy. Only a few models accounting for the both processes are available and mostly handle them numerically. Numerical solutions are limited in the practical use. Here in this paper, an approximate analytical solution of the lattice and stationary grain boundary diffusion in a polycrystalline solid is developed for the tracer diffusion techniques. This short closed form solution is compared to available exact and numerical solutions and turns out to be acceptably accurate. It can be applied to the theoretical modeling and the experimental analysis, especially PIE (post irradiation examination), of low burn up fission gas release

  20. First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor

    KAUST Repository

    Schwingenschlö gl, Udo; Schuster, Cosima

    2009-01-01

    The charge redistribution at grain boundaries determines the applicability of high-Tc superconductors in electronic devices because the transport across the grains can be hindered considerably. We investigate the local charge transfer and the modification of the electronic states in the vicinity of the grain-grain interface by ab initio calculations for a (normal-state) 45°-tilted [001] grain boundary in YBa2Cu3O7. Our results explain the suppressed interface transport and the influence of grain boundary doping in a quantitative manner, in accordance with the experimental situation. The charge redistribution is found to be strongly inhomogeneous, which has a substantial effect on transport properties since it gives rise to a self-doping of 0.10±0.02 holes per Cu atom.

  1. First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor

    KAUST Repository

    Schwingenschlögl, Udo

    2009-06-03

    The charge redistribution at grain boundaries determines the applicability of high-Tc superconductors in electronic devices because the transport across the grains can be hindered considerably. We investigate the local charge transfer and the modification of the electronic states in the vicinity of the grain-grain interface by ab initio calculations for a (normal-state) 45°-tilted [001] grain boundary in YBa2Cu3O7. Our results explain the suppressed interface transport and the influence of grain boundary doping in a quantitative manner, in accordance with the experimental situation. The charge redistribution is found to be strongly inhomogeneous, which has a substantial effect on transport properties since it gives rise to a self-doping of 0.10±0.02 holes per Cu atom.

  2. Influence of Al grain boundaries segregations and La-doping on embrittlement of intermetallic NiAl

    Science.gov (United States)

    Kovalev, Anatoly I.; Wainstein, Dmitry L.; Rashkovskiy, Alexander Yu.

    2015-11-01

    The microscopic nature of intergranular fracture of NiAl was experimentally investigated by the set of electron spectroscopy techniques. The paper demonstrates that embrittlement of NiAl intermetallic compound is caused by ordering of atomic structure that leads to formation of structural aluminum segregations at grain boundaries (GB). Such segregations contain high number of brittle covalent interatomic bonds. The alloying by La increases the ductility of material avoiding Al GB enrichment and disordering GB atomic structure. The influence of La alloying on NiAl mechanical properties was investigated. GB chemical composition, atomic and electronic structure transformations after La doping were investigated by AES, XPS and EELFS techniques. To qualify the interatomic bonds metallicity the Fermi level (EF) position and electrons density (neff) in conduction band were determined in both undoped and doped NiAl. Basing on experimental results the physical model of GB brittleness formation was proposed.

  3. Multiscale Modeling of Grain Boundary Segregation and Embrittlement in Tungsten for Mechanistic Design of Alloys for Coal Fired Plants

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Jian; Tomar, Vikas; Zhou, Naixie; Lee, Hongsuk

    2013-06-30

    Based on a recent discovery of premelting-like grain boundary segregation in refractory metals occurring at high temperatures and/or high alloying levels, this project investigated grain boundary segregation and embrittlement in tungsten (W) based alloys. Specifically, new interfacial thermodynamic models have been developed and quantified to predict high-temperature grain boundary segregation in the W-Ni binary alloy and W-Ni-Fe, W-Ni-Ti, W-Ni-Co, W-Ni-Cr, W-Ni-Zr and W-Ni-Nb ternary alloys. The thermodynamic modeling results have been experimentally validated for selected systems. Furthermore, multiscale modeling has been conducted at continuum, atomistic and quantum-mechanical levels to link grain boundary segregation with embrittlement. In summary, this 3-year project has successfully developed a theoretical framework in combination with a multiscale modeling strategy for predicting grain boundary segregation and embrittlement in W based alloys.

  4. A theoretical model of grain boundary self-diffusion in metals with phase transitions (case study into titanium and zirconium)

    Science.gov (United States)

    Semenycheva, Alexandra V.; Chuvil'deev, Vladimir N.; Nokhrin, Aleksey V.

    2018-05-01

    The paper offers a model describing the process of grain boundary self-diffusion in metals with phase transitions in the solid state. The model is based on ideas and approaches found in the theory of non-equilibrium grain boundaries. The range of application of basic relations contained in this theory is shown to expand, as they can be used to calculate the parameters of grain boundary self-diffusion in high-temperature and low-temperature phases of metals with a phase transition. The model constructed is used to calculate grain boundary self-diffusion activation energy in titanium and zirconium and an explanation is provided as to their abnormally low values in the low-temperature phase. The values of grain boundary self-diffusion activation energy are in good agreement with the experiment.

  5. Intergranular corrosion in AA5XXX aluminum alloys with discontinuous precipitation at the grain boundaries

    Science.gov (United States)

    Bumiller, Elissa

    The US Navy currently uses AA5xxx aluminum alloys for structures exposed to a marine environment. These alloys demonstrate excellent corrosion resistance over other aluminum alloys (e.g., AA2xxx or AA7xxx) in this environment, filling a niche in the marine structures market when requiring a light-weight alternative to steel. However, these alloys are susceptible to localized corrosion; more specifically, intergranular corrosion (IGC) is of concern. IGC of AA5xxx alloys due to the precipitation of beta phase on the grain boundaries is a well-established phenomenon referred to as sensitization. At high degrees of sensitization, the IGC path is a continuous anodic path of beta phase particles. At lower degrees of sensitization, the beta phase coverage at the grain boundaries is not continuous. The traditional ranges of susceptibility to IGC as defined by ASTM B928 are in question due to recent studies. These studies showed that even at mid range degrees of sensitization where the beta phase is no longer continuous, IGC may still occur. Previous thoughts on IGC of these alloy systems were founded on the idea that once the grain boundary precipitate became discontinuous the susceptibility to IGC was greatly reduced. Additionally, IGC susceptibility has been defined metallurgically by compositional gradients at the grain boundaries. However, AA5xxx alloys show no compositional gradients at the grain boundaries, yet are still susceptible to IGC. The goal of this work is to establish criteria necessary for IGC to occur given no continuous beta phase path and no compositional gradient at the grain boundaries. IGC performance of the bulk alloy system AA5083 has been studied along with the primary phases present in the IGC system: alpha and beta phases using electrochemistry and modeling as the primary tools. Numerical modeling supports that at steady-state the fissure tip is likely saturated with Mg in excess of the 4% dissolved in the matrix. By combining these results

  6. Research into the electrical property variation of undoped CdTe and ZnTe crystals grown under Te-rich conditions

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Yadong, E-mail: xyd220@nwpu.edu.cn; Liu, Hang; He, Yihui; Yang, Rui; Luo, Lin; Jie, Wanqi

    2014-11-05

    Highlights: • Conductivity type and resistivity of undoped Te-rich ZnTe and CdTe are different. • Te{sub i} and V{sub Zn} as the dominant defects account for the p-type low resistivity ZnTe. • Te{sub Cd} as the principle defect leading to the light n-type high resistivity CdTe. • DAP and eA peaks dominate the luminescence with their intensities anti-correlated. - Abstract: Both undoped ZnTe and CdTe bulk single crystals are grown under Te-saturated conditions from the solution and melt, respectively. To give an insight into the variation of the electrical properties, the defects structures in both tellurides are discussed. According to the actual growth velocities and the entire cooling history, tellurium interstitials (Te{sub i}) and Zinc vacancies (V{sub Zn}) are proposed as the dominant grown-in defects, account for the low resistivity of p-type ZnTe. However, relatively high pulling rates and slow cooling-down processes result in tellurium anti-sites (Te{sub Cd}) as the principle grown-in defects, leading to the high resistivity of light n-type CdTe. Further low-temperature (8.6 K) photoluminescence spectra of both tellurides are obtained. The donor–acceptor pair (DAP) and recombination of free electron to neutral acceptor (eA) dominate the luminescence, however, with their intensities are anti-correlated. eA is superior to DAP in undoped Te-rich ZnTe, suggests a high concentration of Te{sub i} or V{sub Zn}. On the contrary, DAP is the principal emission for undoped Te-rich CdTe. In addition, V-line is clearly identified in undoped Te-rich ZnTe, which possibly associated with V{sub Zn} or close Frenkel pair V{sub Zn}–Zn{sub i}.

  7. Fundamental Studies of the Role of Grain Boundaries on Uniform Corrosion of Advanced Nuclear Reactor Materials

    International Nuclear Information System (INIS)

    Taheri, Mitra; Motta, Arthur; Marquis, Emmanuelle

    2016-01-01

    The main objective of this proposal is to develop fundamental understanding of the role of grain boundaries in stable oxide growth. To understand the process of oxide layer destabilization, it is necessary to observe the early stages of corrosion. During conventional studies in which a sample is exposed and examined after removal from the autoclave, the destabilization process will normally have already taken place, and is only examined post facto. To capture the instants of oxide destabilization, it is necessary to observe it in situ; however, significant questions always arise as to the influence of the corrosion geometry and conditions on the corrosion process. Thus, a combination of post facto examinations and in situ studies is proposed, which also combines state-of-the-art characterization techniques to derive a complete understanding of the destabilization process and the role of grain boundaries.

  8. Fundamental Studies of the Role of Grain Boundaries on Uniform Corrosion of Advanced Nuclear Reactor Materials

    Energy Technology Data Exchange (ETDEWEB)

    Taheri, Mitra [Drexel Univ., Philadelphia, PA (United States); Motta, Arthur [Pennsylvania State Univ., University Park, PA (United States); Marquis, Emmanuelle [Univ. of Michigan, Ann Arbor, MI (United States)

    2016-05-20

    The main objective of this proposal is to develop fundamental understanding of the role of grain boundaries in stable oxide growth. To understand the process of oxide layer destabilization, it is necessary to observe the early stages of corrosion. During conventional studies in which a sample is exposed and examined after removal from the autoclave, the destabilization process will normally have already taken place, and is only examined post facto. To capture the instants of oxide destabilization, it is necessary to observe it in situ; however, significant questions always arise as to the influence of the corrosion geometry and conditions on the corrosion process. Thus, a combination of post facto examinations and in situ studies is proposed, which also combines state-of-the-art characterization techniques to derive a complete understanding of the destabilization process and the role of grain boundaries.

  9. Diffusion of hydrogen from plasma source by grain boundaries in EFG silicon

    International Nuclear Information System (INIS)

    Fedotov, A.; Saad, Anis M.H.; Drozdov, N.; Mazanik, A.; Ulyashin, A.; Fahrner, W.R.; Stognii, A.

    2001-01-01

    Diffusion of atomized hydrogen along grain boundaries (GBs) studied by transformation of their electrical activity in p-type silicon bi crystalline samples cut from EFG silicon crystals was investigated. The changes in electrical activity of GBs was estimated relative to both minority (MiC) and majority (MaC) carriers and demonstrated the correlation between the type, structure and thermal pre-history of GBs. It was shown on the base of this study that diffusion along GBs depends essentially on three factors: type of GBs, state of ribbons (as-grown or annealed) and concurrence of grain boundary dangling bonds and boron passivation effects. The model of the longitudinal hydrogen diffusion that explains these results is proposed

  10. Effect of grain boundary on the field-effect mobility of microrod single crystal organic transistors.

    Science.gov (United States)

    Kim, Jaekyun; Kang, Jingu; Cho, Sangho; Yoo, Byungwook; Kim, Yong-Hoon; Park, Sung Kyu

    2014-11-01

    High-performance microrod single crystal organic transistors based on a p-type 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT) semiconductor are fabricated and the effects of grain boundaries on the carrier transport have been investigated. The spin-coating of C8-BTBT and subsequent solvent vapor annealing process enabled the formation of organic single crystals with high aspect ratio in the range of 10 - 20. It was found that the organic field-effect transistors (OFETs) based on these single crystals yield a field-effect mobility and an on/off current ratio of 8.04 cm2/Vs and > 10(5), respectively. However, single crystal OFETs with a kink, in which two single crystals are fused together, exhibited a noticeable drop of field-effect mobility, and we claim that this phenomenon results from the carrier scattering at the grain boundary.

  11. Surface studies of iridium-alloy grain boundaries associated with weld cracking

    International Nuclear Information System (INIS)

    Mosley, W.C.

    1982-01-01

    Plutonium-238 oxide fuel pellets for the General Purpose Heat Source (GPHS) Radioisotopic Thermoelectric Generators to be used on the NASA Galileo Mission to Jupiter and the International Solar Polar Mission are produced and encapsulated in iridium alloy at the Savannah River Plant (SRP). Underbead cracks occasionally occur in the girth weld on the iridium-alloy-clad vent sets in the region where the gas tungsten arc is quenched. Grain-boundary structures and compositions were characterized by scanning electron microscopy/x-ray energy spectroscopy, electron microprobe analysis and scanning Auger microprobe analysis to determine the cause of weld quench area cracking. Results suggest that weld quench area cracking may be caused by gas porosity or liquation in the grain boundaries

  12. Effect of texture on grain boundary misorientation distributions in polycrystalline high temperature superconductors

    International Nuclear Information System (INIS)

    Goyal, A.; Specht, E.D.; Kroeger, D.M.; Mason, T.A.

    1996-01-01

    Computer simulations were performed to determine the most probable grain boundary misorientation distribution (GBMD) in model polycrystalline superconductors. GBMDs in polycrystalline superconductors can be expected to dictate the macroscopic transport critical current density, J c . Calculations were performed by simulating model polycrystals and then determining the GBMD. Such distributions were calculated for random materials having cubic, tetragonal, and orthorhombic crystal symmetry. In addition, since most high temperature superconductors are tetragonal or pseudotetragonal, the effect of macroscopic uniaxial and biaxial grain orientation texture on the GBMD was determined for tetragonal materials. It is found that macroscopic texture drastically alters the grain boundary misorientation distribution. The fraction of low angle boundaries increases significantly with uniaxial and biaxial texture. The results of this study are important in correlating the macroscopic transport J c with the measured grain orientation texture as determined by x-ray diffraction copyright 1996 American Institute of Physics

  13. An improved method to identify grain boundary creep cavitation in 316H austenitic stainless steel

    Energy Technology Data Exchange (ETDEWEB)

    Chen, B., E-mail: b.chen@bristol.ac.uk [Department of Mechanical Engineering, University of Bristol, Bristol BS8 1TR (United Kingdom); Flewitt, P.E.J. [Interface Analysis Centre, University of Bristol, 121 St. Michael' s Hill, Bristol BS2 8BS (United Kingdom); H.H. Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Bristol BS8 1TL (United Kingdom); Smith, D.J. [Department of Mechanical Engineering, University of Bristol, Bristol BS8 1TR (United Kingdom); Jones, C.P. [Interface Analysis Centre, University of Bristol, 121 St. Michael' s Hill, Bristol BS2 8BS (United Kingdom)

    2011-04-15

    Inter-granular creep cavitation damage has been observed in an ex-service 316H austenitic stainless steel thick section weldment. Focused ion beam cross-section milling combined with ion channelling contrast imaging is used to identify the cavitation damage, which is usually associated with the grain boundary carbide precipitates in this material. The results demonstrate that this technique can identify, in particular, the early stage of grain boundary creep cavitation unambiguously in materials with complex phase constituents. -- Research highlights: {yields} FIB milling plus ion channelling contrast optimise the observation of cavity. {yields} Identification of the creep cavities unambiguously, using an FIB technique. {yields} The FIB technique can retain the polyhedral shape of cavity. {yields} Various stages of creep cavitation can be observed, using the FIB technique.

  14. Grooving of grain boundaries in multicrystalline silicon: Effect on solar cell performance

    International Nuclear Information System (INIS)

    Dimassi, W.; Bouaicha, M.; Nouri, H.; Boujmil, M.F.; Ben Nasrallah, S.; Bessais, B.

    2006-01-01

    In this work, we investigate the effect of grooving of grain boundaries (GB) in multicrystalline silicon using chemical etching in HF/HNO 3 solutions. The grain boundaries were grooved in order to reduce the area of these highly recombining regions. Using optimized conditions, grooved GBs enable deep phosphorus diffusion and deep metallic contacts. As a result, the internal quantum efficiency (IQE), and the I-V characteristics under the dark and AM1.5 illumination were improved. It was also observed a reduction of the GB recombination velocity, which was deduced from light-beam-induced-current (LBIC) measurements. Such grooving in multicrystalline silicon enables passivation of GB-related defects. These results are discussed and compared to solar cells based on untreated multicrystalline silicon wafers

  15. Grain boundary corrosion and alteration phase formation during the oxidative dissolution of UO2 pellets

    International Nuclear Information System (INIS)

    Wronkiewicz, D.J.; Buck, E.C.; Bates, J.K.

    1996-01-01

    Alteration behavior of UO 2 pellets following reaction under unsaturated drip-test conditions at 90 C for up to 10 years was examined by solid phase and leachate analyses. Sample reactions were characterized by preferential dissolution of grain boundaries between the original press-sintered UO 2 granules comprising the samples, development of a polygonal network of open channels along the intergrain boundaries, and spallation of surface granules that had undergone severe grain boundary corrosion. The development of a dense mat of alteration phases after 2 years of reaction trapped loose granules, resulting in reduced rates of particulate U release. The paragenetic sequence of alteration phases that formed on the present samples was similar to that observed in surficial weathering zones of natural uraninite (UO 2 ) deposits, with alkali and alkaline earth uranyl silicates representing the long-term solubility-limiting phases for U in both systems

  16. Micromagnetic simulation of anisotropic grain boundary diffusion for sintered Nd-Fe-B magnets

    Science.gov (United States)

    Li, W.; Zhou, Q.; Zhao, L. Z.; Wang, Q. X.; Zhong, X. C.; Liu, Z. W.

    2018-04-01

    A systematic investigation on the anisotropic grain boundary diffusion in sintered Nd-Fe-B magnets is carried out by micromagnetic simulation. The results indicate that the critical reason for the anisotropic diffusion effect is not the difference in the amount of Dy diffused along different directions but the macroscopic demagnetizing field. The diffusion parallel to the easy axis from both pole surfaces of the magnet can increase the nucleation fields in the two major regions with large macroscopic demagnetizing fields, where the reverse domains can nucleate easily. As a consequence, the grain boundary diffusion along the directions parallel to the easy axis from two pole surfaces is more effective to improve the coercivity of the magnets than that along other directions. It is also found that, to enhance the coercivity, only a limited diffusion depth is required. The present result is in good agreement with the recent experimental findings.

  17. Surface concentration of defects at grain boundaries in sintered alumina determined by positron annihilation lifetime spectroscopy

    International Nuclear Information System (INIS)

    Kansy, J.; Ahmad, A.Si.; Moya, G.; Liebault, J.

    2001-01-01

    Sintered alumina samples of grain diameters spanning from 1.2 to 4.5 μm have been investigated by positron annihilation lifetime spectroscopy. One series of samples was produced from material containing about 150 ppm impurities (mainly SiO 2 ). The second one was made from material having about 2700 ppm of various elements (SiO 2 , MgO, CaO). Two models of positron trapping at grain boundaries are compared: The first one relates to the diffusion-limited regime; and the other one - to the transmission-limited regime of trapping. As a results of relative change of surface concentration of defects at grain boundaries is determined. Additionally, positron diffusion constant in bulk alumina at room temperature, D + = 0.36 ± 10 cm 2 /s, is estimated. (author)

  18. A Cosserat crystal plasticity and phase field theory for grain boundary migration

    Science.gov (United States)

    Ask, Anna; Forest, Samuel; Appolaire, Benoit; Ammar, Kais; Salman, Oguz Umut

    2018-06-01

    The microstructure evolution due to thermomechanical treatment of metals can largely be described by viscoplastic deformation, nucleation and grain growth. These processes take place over different length and time scales which present significant challenges when formulating simulation models. In particular, no overall unified field framework exists to model concurrent viscoplastic deformation and recrystallization and grain growth in metal polycrystals. In this work a thermodynamically consistent diffuse interface framework incorporating crystal viscoplasticity and grain boundary migration is elaborated. The Kobayashi-Warren-Carter (KWC) phase field model is extended to incorporate the full mechanical coupling with material and lattice rotations and evolution of dislocation densities. The Cosserat crystal plasticity theory is shown to be the appropriate framework to formulate the coupling between phase field and mechanics with proper distinction between bulk and grain boundary behaviour.

  19. Grain boundary chromium concentration effects on the IGSCC and IASCC of austenitic stainless steels

    International Nuclear Information System (INIS)

    Bruemmer, S.M.; Arey, B.W.; Charlot, L.A.

    1993-08-01

    Comparisons are made between grain boundary composition and intergranular stress corrosion cracking (IGSCC) of 304 and 309 austenitic stainless steels in high-temperature water environments. Chromium depletion had the dominant effect on cracking resistance with the extent of IG cracking controlled by the interfacial chromium concentration. The minimum chromium concentration required to promote cracking was a function of the applied strain rate during slow-strain-rate tensile tests in 288 C air-saturated water. Depletion from bulk levels of 18 wt% to ∼13.5 wt% Cr at grain boundaries prompted 100% IG cracking at a strain rate of 1 x 10 -6 s -1 , while embrittlement was observed with only a slight depletion to ∼17 wt% at 2 x 10 -7 s -1 . Insights into critical interfacial compositions promoting IGSCC are discussed in reference to cracking of irradiated stainless steel nuclear reactor core components

  20. Effect of grain-boundary crystallization on the high-temperature strength of silicon nitride

    Science.gov (United States)

    Pierce, L. A.; Mieskowski, D. M.; Sanders, W. A.

    1986-01-01

    Si3N4 specimens having the composition 88.7 wt pct Si3N4-4.9 wt pct SiO2-6.4 wt pct Y2O3 were sintered at 2140 C under 25 atm N2 for 1 h and then subjected to a 5 h anneal at 1500 C. Crystallization of an amorphous grain-boundary phase resulted in the formation of Y2Si2O7. The short-time 1370 C strength of this material was compared with that of material of the same composition having no annealing treatment. No change in strength was noted. This is attributed to the refractory nature of the yttrium-rich grain-boundary phase (apparently identical in both glassy and crystalline phases) and the subsequent domination of the failure process by common processing flaws.

  1. Migration of liquid film and grain boundary in Mo-Ni induced by W diffusion

    International Nuclear Information System (INIS)

    Kang, H.K.; Hackney, S.; Yoon, D.N.

    1988-01-01

    The liquid films and grain boundaries in liquid phase sintered Mo-Ni alloy are observed to migrate during heat-treatment after adding W to the liquid matrix. Behind the migrating boundaries forms Mo-Ni-W solid solution with the W concentration decreasing with the migration distance because of W depletion in the liquid matrix. The migration rate during the heat-treatment at 1540 0 C after adding W decreases with the decreasing pretreatment sintering temperature. When the sintering temperature is 1420 0 C, the migration rate is almost reduced to O. Under this condition, the coherency strain due to the simultaneous diffusion of W and Ni into the grain surfaces is estimated to be almost O. The results thus show that the coherency strain due to lattice diffusion is the driving force for the liquid film and grain boundary migration

  2. Grain-boundary contamination and ductility loss in boron-doped Ni3Al

    International Nuclear Information System (INIS)

    Takeyama, M.; Liu, C.T.

    1989-01-01

    The effect of heat treatment on ductility loss in a boron-doped Ni 3 Al was studied by tensile tests of specimens exposed to contaminated environments. Specimens heat treated at 1323 K exhibit only 3.3 pct ductility at 1033 K, whereas a previous study reported a tensile ductility of about 24 pct for specimens heat treated in a high vacuum system. Aluminum oxide and silicon-contaminated regions were observed at and near external surfaces of annealed specimens. The reactions occurring during heat treatment are interpreted in terms of thermodynamics. An Auger electron spectroscopy study revealed oxygen penetration along grain boundaries during annealing. Although the surface oxide layer and silicon contamination both contribute to some reductions in ductility, the major cause for embrittlement comes from oxygen penetration along grain boundaries

  3. Grain boundary sliding mechanism during high temperature deformation of AZ31 Magnesium alloy

    Energy Technology Data Exchange (ETDEWEB)

    Roodposhti, Peiman Shahbeigi, E-mail: pshahbe@ncsu.edu [North Carolina State University (United States); University of Connecticut (United States); Sarkar, Apu; Murty, Korukonda Linga [North Carolina State University (United States); Brody, Harold [University of Connecticut (United States); Scattergood, Ronald [North Carolina State University (United States)

    2016-07-04

    High temperature tensile creep tests were conducted on AZ31 Magnesium alloy at low stress range of 1–13 MPa to clarify the existence of grain boundary sliding (GBS) mechanism during creep deformation. Experimental data within the GBS regime shows the stress exponent is ~2 and the activation energy value is close to that for grain boundary diffusion. Analyses of the fracture surface of the sample revealed that the GBS provides many stress concentrated sites for diffusional cavities formation and leads to premature failure. Scanning electron microscopy images show the appearances of both ductile and brittle type fracture mechanism. X-ray diffraction line profile analysis (based on Williamson-Hall technique) shows a reduction in dislocation density due to dynamic recovery (DRV). A correlation between experimental data and Langdon's model for GBS was also demonstrated.

  4. The potential role of diffusion-induced grain-boundary migration in extended life prediction

    International Nuclear Information System (INIS)

    Handwerker, C.A.; Blendell, J.E.; Interrante, C.G.; Ahn, T.M.

    1993-01-01

    The selection of materials that are suitable for various high-level waste-packaging designs must reflect the need to meet requirements for long-term performance in repository environments that change with time. With this in mind, we examine how grain boundaries in materials are induced to migrate as a result of solute diffusion even at low temperatures, how the composition of the matrix material is changed significantly by this diffusion-induced grain boundary migration (DIGM), and how the changing microstructures and compositions during DIGM lead to major changes in materials performance, such as corrosion or embrittlement. Methods are discussed for prediction of the long-term behavior of materials affected by DIGM

  5. Substitutional Boron in Nanodiamond, Bucky-Diamond, and Nanocrystalline Diamond Grain Boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Barnard, Amanda S.; Sternberg, Michael G.

    2006-10-05

    Although boron has been known for many years to be a successful dopant in bulk diamond, efficient doping of nanocrystalline diamond with boron is still being developed. In general, the location, configuration, and bonding structure of boron in nanodiamond is still unknown, including the fundamental question of whether it is located within grains or grain boundaries of thin films and whether it is within the core or at the surface of nanoparticles. Presented here are density functional tight-binding simulations examining the configuration, potential energy surface, and electronic charge of substitutional boron in various types of nanocrystalline diamond. The results predict that boron is likely to be positioned at the surface of isolated particles and at the grain boundary of thin-film samples.

  6. Moessbauer study of solute interactions with the lattice defect and grain boundary

    International Nuclear Information System (INIS)

    Ishida, Y.

    1979-10-01

    Moessbauer effect was used in the investigations of defect structures of Al- 57 Co alloys introduced by electron irradiation and grain boundary embrittlement in binary iron alloys containing sup(119m)Sn nuclei. The behaviour of tin during aging of Al-Cu-Sn alloys was examined by Moessbauer spectra during isothermal annealing of the samples at various temperatures. Similar investigations were conducted for polycrystalline and bicrystalline silver foils containing sup(119m)Sn sandwiched in the boundary. The binding state of tin atoms segregated at the grain boundary of fine grained iron and iron alloys provided the clues for the embrittlement of iron alloys. The inhibiting effect of Ti, V, and Mo can be explained by the usurpation of the electrons in the tin atoms to the 3d shell of iron. Moessbauer effect was extensively applied in studying the aging behaviour of aluminium alloys in quenching, ion-implantation and electron irradiation processes

  7. Properties of Hg1-xCdxTe epitaxial films grown on (211)CdTe and (211)CdZnTe

    International Nuclear Information System (INIS)

    Di Stefano, M.C.; Gilabert, U.; Heredia, E.; Trigubo, A.B.

    2004-01-01

    Hg 1-x Cd x Te (MCT) epitaxial films have been grown employing single crystalline substrates of CdTe and Cd 0.96 Zn 0.04 Te with (211)Cd and (211)Te crystalline orientations. The Isothermal Vapor Phase Epitaxy (ISOVPE) technique without Hg overpressure has been used for the epitaxial growth. Substrates and films were characterized by optical microscopy, chemical etching and X ray diffraction (Laue technique). The electrical properties were determined by Hall effect measurements. The characterization results allowed to evaluate the crystalline quality of MCT films. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  8. Role of grain boundaries in the conduction of Eu–Ni substituted Y-type hexaferrites

    Energy Technology Data Exchange (ETDEWEB)

    Ali, Irshad, E-mail: irshadalibzu@gmail.com [Department of Physics, Bahauddin Zakariya University, Multan 60800 (Pakistan); Islam, M.U. [Department of Physics, Bahauddin Zakariya University, Multan 60800 (Pakistan); Naeem Ashiq, Muhammad, E-mail: naeemashiqqau@yahoo.com [Institute of Chemical Sciences, Bahauddin Zakariya University, Multan 60800 (Pakistan); Asif Iqbal, M. [National University of Sciences and Technology, EME College, Islamabad (Pakistan); Khan, Hasan M. [Department of Physics, Bahauddin Zakariya University, Multan 60800 (Pakistan); Murtaza, G. [Centre for Advanced Studies in Physics, Government College University, Lahore 54000 (Pakistan)

    2014-08-01

    Single phase nanostructured (Eu–Ni) substituted Y-type hexaferrites with nominal composition of Sr{sub 2}Co{sub 2−x}Ni{sub x}Eu{sub y}Fe{sub 12−y}O{sub 22} (x=0.0–1, y=0.0–0.1) were synthesized by the microemulsion method. Temperature dependent DC electrical conductivity and drift mobility were found in good agreement with each other, reflecting semiconducting behavior. The presence of Debye peaks in imaginary electric modulus curves confirmed the existence of relaxation phenomena in given frequency range. The AC conductivity follows power law, with exponent (n) value, ranges from 0.81–0.97, indicating that the mechanism is due to polaron hopping. In the present ferrite system, Cole–Cole plots were used to separate the grain and grain boundary effects. Eu–Ni substitution leads to a remarkable rise of grain boundary resistance as compared to the grain resistance. As both AC conductivity and Cole–Cole plots are the functions of concentration, they reveal the dominant contribution of grain boundaries in the conduction mechanism. It was also observed that the AC activation energy is lower than the DC activation energy. Appreciable improved values of quality factor suggested the possible use of these synthesized materials for power applications and high frequency multilayer chip inductors. - Highlights: • Single phase nanostructures were synthesized by the micro-emulsion method. • Substitution leads to a remarkable rise of grain boundary resistance. • The AC activation energy is lower than the DC activation energy. • Improved values of quality factor make these materials useful for high frequency multilayer chip inductors.

  9. Influence of nano-inclusions' grain boundaries on crack propagation modes in materials

    International Nuclear Information System (INIS)

    Karakasidis, T.E.; Charitidis, C.A.

    2011-01-01

    The effect of nano-inclusions on materials' strength and toughness has attracted great interest in recent years. It has been shown that tuning the morphological and microstructural features of materials can tailor their fracture modes. The existence of a characteristic size of inclusions that favours the fracture mode (i.e. transgranular or intergranular) has been experimentally observed but also predicted by a 2D model based on energetic arguments which relates the crack propagation mode to the ratio of the interface area between the crystalline inclusion and the matrix with the area of the crystallite inclusion in a previous work. In the present work, a 3D model is proposed in order to extend the 2D model and take into account the influence of the size of grain boundary zone on the toughening/hardening behavior of the material as it was observed experimentally in the literature. The model relates crack propagation mode to the ratio of the volume of the grain boundary zone between the crystalline inclusion and the matrix with the volume of the nano-inclusion. For a ratio below a critical value, transgranular propagation is favoured while for larger values, intergranular propagation is favoured. We also demonstrate that the extent of the grain boundary region also can significantly affect this critical value. The results of the model are in agreement with the literature experimental observations related to the toughening/hardening behavior as a function of the size of crystalline inclusions as well as the width of the grain boundary regions.

  10. SEM-analysis of grain boundary porosity in three S-176 specimens

    International Nuclear Information System (INIS)

    Malen, K.; Birath, S.; Mattsson, O.

    1980-10-01

    Porosity in UO 2 -fuel has been studied in scanning electron microscope (SEM). The aim was to obtain a basis for evaluation of porosity in high burnup power reactor fuel. Three specimens have been analyzed. In the high temperature zones porosity can be seen both on grain boundaries and at grain edges. In the low temperature regions very little changes seem to have occurred during irradiation. (author)

  11. A Numerical Model of Anisotropic Mass Transport Through Grain Boundary Networks

    Science.gov (United States)

    Wang, Yibo

    Tin (Sn) thin films are commonly used in electronic circuit applications as coatings on contacts and solders for joining components. It is widely observed, for some such system, that whiskers---long, thin crystalline structures---emerge and grow from the film. The Sn whisker phenomenon has become a highly active research area since Sn whiskers have caused a large amount of damage and loss in manufacturing, military, medical and power industries. Though lead (Pb) addition to Sn has been used to solve this problem for over five decades, the adverse environmental and health effects of Pb have motivated legislation to severely constrain Pb use in society. People are researching and seeking the reasons which cause whiskers and corresponding methods to solve the problem. The contributing factors to cause a Sn whisker are potentially many and much still remains unknown. Better understanding of fundamental driving forces should point toward strategies to improve (a) the accuracy with which we can predict whisker formation, and (b) our ability to mitigate the phenomenon. This thesis summarizes recent important research achievements in understanding Sn whisker formation and growth, both experimentally and theoretically. Focus is then placed on examining the role that anisotropy in grain boundary diffusivity plays in determining whisker characteristics (specifically, whether they form and, if so, where on a surface). To study this aspect of the problem and to enable future studies on stress driven grain boundary diffusion, this thesis presents a numerical anisotropic mass transport model. In addition to presenting details of the model and implementation, model predictions for a set of increasingly complex grain boundary networks are discussed. Preliminary results from the model provide evidence that anisotropic grain boundary diffusion may be a primary driving mechanism in whisker formation.

  12. Measurement of gap and grain-boundary inventories of 129I in used CANDU fuels

    International Nuclear Information System (INIS)

    Stroes-Gascoyne, S.; Moir, D.L.; Kolar, M.; Porth, R.J.; McConnell, J.L.; Kerr, A.H.

    1995-01-01

    Combined gap and grain-boundary inventories of 129 I in 14 used CANDU fuel elements were measured by crushing and simultaneously leaching fuel segments for 4 h in a solution containing KI carrier. From analogy with previous work a near one-to-one correlation was anticipated between the amount of stable Xe and the amount of 128 I in the combined gap and grain-boundary regions of the fuel. However, the results showed that such a correlation was only apparent for low linear power rating (LLPR) fuels with an average linear power rating of 44 kW/m), the 129 I values were considerably smaller than expected. The combined gap and grain-boundary inventories of 129 I in the 14 fuels tested varied from 1.8 to 11.0%, with an average value of 3.6 ± 2.4% which suggests that the average value of 8.1 ± 1% used in safety assessment calculations overestimates the instant release fraction for 129 I. Segments of used CANDU fuels were leached for 92 d (samples taken at 5, 28 and 92 d) to determine the kinetics of 129 I release. Results could be fitted tentatively to half-order reaction kinetics, implying that 129 I release is a diffusion-controlled process for LLPR fuels, and also for HLPR fuels, once the gap inventory has been leached. However, more data are needed over longer leaching periods to gain more understanding of the processes that control grain-boundary release of 129 I from used CANDU fuel

  13. Self-generated magnetic flux in YBa$_2$Cu$_3$O$_{7-x}$ grain boundaries

    OpenAIRE

    Mints, R. G.; Papiashvili, Ilya

    2000-01-01

    Grain boundaries in YBa$_2$Cu$_3$O$_{7-x}$ superconducting films are considered as Josephson junctions with a critical current density $j_c(x)$ alternating along the junction. A self-generated magnetic flux is treated both analytically and numerically for an almost periodic distribution of $j_c(x)$. We obtained a magnetic flux-pattern similar to the one which was recently observed experimentally.

  14. Magnetically dead layers at sp-impurity-decorated grain boundaries and surfaces in nickel

    Czech Academy of Sciences Publication Activity Database

    Všianská, Monika; Šob, Mojmír

    2011-01-01

    Roč. 84, č. 1 (2011), Art.n. 014418 ISSN 1098-0121 R&D Projects: GA AV ČR IAA100100920; GA ČR GD106/09/H035 Institutional research plan: CEZ:AV0Z20410507 Keywords : magnetically dead layers * sp-impurity-decorated grain boundaries and surfaces * nickel Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.691, year: 2011

  15. Voltage and temperature dependence of the grain boundary tunneling magnetoresistance in manganites

    OpenAIRE

    Hoefener, C.; Philipp, J. B.; Klein, J.; Alff, L.; Marx, A.; Buechner, B.; Gross, R.

    2000-01-01

    We have performed a systematic analysis of the voltage and temperature dependence of the tunneling magnetoresistance (TMR) of grain boundaries (GB) in the manganites. We find a strong decrease of the TMR with increasing voltage and temperature. The decrease of the TMR with increasing voltage scales with an increase of the inelastic tunneling current due to multi-step inelastic tunneling via localized defect states in the tunneling barrier. This behavior can be described within a three-current...

  16. Subthreshold characteristics of pentacene field-effect transistors influenced by grain boundaries.

    OpenAIRE

    Park, J.; Jeong, Y-S.; Park, K-S.; Do, L-M.; Bae, J-H.; Choi, J.S.; Pearson, C.; Petty, M.C.

    2012-01-01

    Grain boundaries in polycrystalline pentacene films significantly affect the electrical characteristics of pentacene field-effect transistors (FETs). Upon reversal of the gate voltage sweep direction, pentacene FETs exhibited hysteretic behaviours in the subthreshold region, which was more pronounced for the FET having smaller pentacene grains. No shift in the flat-band voltage of the metal-insulator-semiconductor capacitor elucidates that the observed hysteresis was mainly caused by the infl...

  17. Diffusion and influence of Cu on properties of CdTe thin films and CdTe/CdS cells

    Energy Technology Data Exchange (ETDEWEB)

    Dzhafarov, T.D.; Yesilkaya, S.S.; Yilmaz Canli, N.; Caliskan, M. [Department of Physics, Yildiz Technical University, Davutpasa, 34210 Istanbul (Turkey)

    2005-01-31

    The effective diffusion coefficients of Cu for thermal and photodiffusion in the CdTe films have been estimated from resistivity versus duration of thermal or photoannealing curves. In the temperature range 60-200{sup o}C the effective coefficient of thermal diffusion (D{sub t}) and photodiffusion (D{sub ph}) are described as D{sub t}=7.3x10{sup -7}exp(-0.33/kT) and D{sub ph}=4.7x10{sup -8}exp(-0.20/kT). It is found that the diffusion doping of CdTe thin films by Cu at 400{sup o}C results in a sharp decrease of resistivity up to 7 orders of magnitude of p-type material, depending on thickness of Cu film. The comparative study of performance of CdTe(Cu)/CdS and CdTe/CdS cells has been studied. It is shown that the diffusion doping of CdTe film by Cu increases efficiency of CdTe(Cu)/CdS cells from 0.9% to 6.8%. The degradation of photovoltaic parameters of CdTe(Cu)/CdS cell, during testing under forward and reverse bias at room temperature, proceeds at a larger rate than those of CdTe/CdS cell without Cu. The degradation of performance of CdTe(Cu)/CdS cells is tentatively assigned to electrodiffusion of Cu in CdTe, resulting in redistribution of concentration of Cu-related centers in CdTe film and heterojunction region.

  18. Spatially resolved mapping of electrical conductivity across individual domain (grain) boundaries in graphene.

    Science.gov (United States)

    Clark, Kendal W; Zhang, X-G; Vlassiouk, Ivan V; He, Guowei; Feenstra, Randall M; Li, An-Ping

    2013-09-24

    All large-scale graphene films contain extended topological defects dividing graphene into domains or grains. Here, we spatially map electronic transport near specific domain and grain boundaries in both epitaxial graphene grown on SiC and CVD graphene on Cu subsequently transferred to a SiO2 substrate, with one-to-one correspondence to boundary structures. Boundaries coinciding with the substrate step on SiC exhibit a significant potential barrier for electron transport of epitaxial graphene due to the reduced charge transfer from the substrate near the step edge. Moreover, monolayer-bilayer boundaries exhibit a high resistance that can change depending on the height of substrate step coinciding at the boundary. In CVD graphene, the resistance of a grain boundary changes with the width of the disordered transition region between adjacent grains. A quantitative modeling of boundary resistance reveals the increased electron Fermi wave vector within the boundary region, possibly due to boundary induced charge density variation. Understanding how resistance change with domain (grain) boundary structure in graphene is a crucial first step for controlled engineering of defects in large-scale graphene films.

  19. Effects of oxide distributed in grain boundaries on microstructure stability of nanocrystalline metals

    Science.gov (United States)

    Zhou, Kai; Li, Hui; Biao Pang, Jin; Wang, Zhu

    2013-06-01

    Nanocrystalline copper and zinc prepared by high-pressure compaction method have been studied by positron lifetime spectroscopy associated with X-ray diffraction. For nanocrystalline Cu, mean grain sizes of the samples decrease after being annealed at 900 °C and increase during aging at 180 °C, revealing that the atoms exchange between the two regions. The positron lifetime results indicate that the vacancy clusters formed in the annealing process are unstable and decomposed at the aging time below 6 hours. In addition, the partially oxidized surfaces of the nanoparticles hinder the grain growth during the ageing at 180 °C, and the vacancy clusters inside the disorder regions which are related to Cu2O need longer aging time to decompose. In the case of nanocrystalline Zn, the open volume defect (not larger than divacancy) is dominant according to the high relative intensity for the short positron lifetime (τ1). The oxide (ZnO) inside the grain boundaries has been found having an effect to hinder the decrease of average positron lifetime (τav) during the annealing, which probably indicates that the oxide stabilizes the microstructure of the grain boundaries. For both nanocrystalline copper and zinc, the oxides in grain boundaries enhance the thermal stability of the microstucture, in spite of their different crystal structures. This effect is very important for the nanocrystalline materials using as radiation resistant materials.

  20. Effects of oxide distributed in grain boundaries on microstructure stability of nanocrystalline metals

    International Nuclear Information System (INIS)

    Zhou Kai; Li Hui; Pang Jinbiao; Wang Zhu

    2013-01-01

    Nanocrystalline copper and zinc prepared by high-pressure compaction method have been studied by positron lifetime spectroscopy associated with X-ray diffraction. For nanocrystalline Cu, mean grain sizes of the samples decrease after being annealed at 900 °C and increase during aging at 180 °C, revealing that the atoms exchange between the two regions. The positron lifetime results indicate that the vacancy clusters formed in the annealing process are unstable and decomposed at the aging time below 6 hours. In addition, the partially oxidized surfaces of the nanoparticles hinder the grain growth during the ageing at 180 °C, and the vacancy clusters inside the disorder regions which are related to Cu 2 O need longer aging time to decompose. In the case of nanocrystalline Zn, the open volume defect (not larger than divacancy) is dominant according to the high relative intensity for the short positron lifetime (τ 1 ). The oxide (ZnO) inside the grain boundaries has been found having an effect to hinder the decrease of average positron lifetime (τ av ) during the annealing, which probably indicates that the oxide stabilizes the microstructure of the grain boundaries. For both nanocrystalline copper and zinc, the oxides in grain boundaries enhance the thermal stability of the microstucture, in spite of their different crystal structures. This effect is very important for the nanocrystalline materials using as radiation resistant materials.

  1. Accelerated carrier recombination by grain boundary/edge defects in MBE grown transition metal dichalcogenides

    Science.gov (United States)

    Chen, Ke; Roy, Anupam; Rai, Amritesh; Movva, Hema C. P.; Meng, Xianghai; He, Feng; Banerjee, Sanjay K.; Wang, Yaguo

    2018-05-01

    Defect-carrier interaction in transition metal dichalcogenides (TMDs) plays important roles in carrier relaxation dynamics and carrier transport, which determines the performance of electronic devices. With femtosecond laser time-resolved spectroscopy, we investigated the effect of grain boundary/edge defects on the ultrafast dynamics of photoexcited carrier in molecular beam epitaxy (MBE)-grown MoTe2 and MoSe2. We found that, comparing with exfoliated samples, the carrier recombination rate in MBE-grown samples accelerates by about 50 times. We attribute this striking difference to the existence of abundant grain boundary/edge defects in MBE-grown samples, which can serve as effective recombination centers for the photoexcited carriers. We also observed coherent acoustic phonons in both exfoliated and MBE-grown MoTe2, indicating strong electron-phonon coupling in this materials. Our measured sound velocity agrees well with the previously reported result of theoretical calculation. Our findings provide a useful reference for the fundamental parameters: carrier lifetime and sound velocity and reveal the undiscovered carrier recombination effect of grain boundary/edge defects, both of which will facilitate the defect engineering in TMD materials for high speed opto-electronics.

  2. Diffusion-induced grain boundary migration during ion beam mixing of Au/Cu bilayers

    International Nuclear Information System (INIS)

    Alexander, D.E.; Baldo, P.M.; Rehn, L.E.

    1992-09-01

    Experiments were performed to evaluate the effect of 1.5 MeV Kr irradiation on diffusion-induced grain boundary migration (DIGM) in Au/Cu bilayers in the temperature range of 300≤T≤050K. The experimental results were consistent with DIGM occurring in bilayers both during irradiation and during annealing treatments. Rutherford backscattering spectrometry showed a nearly uniform distribution of Cu present through the entire thickness of appropriately prepared polycrystalline Au films irradiated or annealed at temperatures ≥400K. No parallel effect was seen in similarly treated single-crystal films. In each polycrystalline sample studied, irradiation resulted in greater amounts of Cu present uniformly in the Au compared to annealing-only. The magnitudes of measured Cu compositions were substantially greater than that expected solely from grain boundary diffusion. A simple analysis of the process indicated that ion irradiation affects DIGM by increasing the composition of Cu present in alloyed zones and/or by increasing the grain boundary velocity in the Au

  3. Role of grain boundary engineering in the SCC behavior of ferritic-martensitic alloy HT-9

    International Nuclear Information System (INIS)

    Gupta, G.; Ampornrat, P.; Ren, X.; Sridharan, K.; Allen, T.R.; Was, G.S.

    2007-01-01

    This paper focuses on the role of grain boundary engineering (GBE) in stress corrosion cracking (SCC) of ferritic-martensitic (F-M) alloy HT-9 in supercritical water (SCW) at 400 deg. C and 500 deg. C. Constant extension rate tensile (CERT) tests were conducted on HT-9 in as-received (AR) and coincident site lattice enhanced (CSLE) condition. Both unirradiated and irradiated specimens (irradiated with 2 MeV protons at 400 deg. C and 500 deg. C to a dose of 7 dpa) were tested. Ferritic-martensitic steel HT-9 exhibited intergranular stress corrosion cracking when subjected to CERT tests in an environment of supercritical water at 400 deg. C and 500 deg. C and also in an inert environment of argon at 500 deg. C. CSL-enhancement reduces grain boundary carbide coarsening and cracking susceptibility in both the unirradiated and irradiated condition. Irradiation enhanced coarsening of grain boundary carbides and cracking susceptibility of HT-9 for both the AR and CSLE conditions. Intergranular (IG) cracking of HT-9 results likely from fracture of IG carbides and seems consistent with the mechanism that coarser carbides worsen cracking susceptibility. Oxidation in combination with wedging stresses is the likely cause of the observed environmental enhancement of high temperature IG cracking in HT-9

  4. Simulation of the effects of grain boundary fission gas during thermal transients

    International Nuclear Information System (INIS)

    Fenske, G.R.; Emerson, J.E.; Beiersdorf, B.A.

    1984-11-01

    This report presents the results of an initial set of out-of-cell transient heating experiments performed on unirradiated UO 2 pellets fabricated to simulate the effect of grain boundary fission gas on fuel swelling and cladding failure. The fabrication involved trapping high-pressure argon on internal pores by sintering annular UO 2 pellets in a hot isostatic press (HIP). The pellet stack was subjected to two separate transients (DGF83-03A and -03B). Figures show photomicrographs of HIPped and non-HIPped UO 2 , respectively, and the adjacent cladding after DGF83-03B. Fuel melting occurred at the center of both the HIPped and non-HIPped pellets; however, a dark ring is present near the center in the HIPped fuel but not in the non-HIPped fuel. This dark band is a high-porosity region due to increased grain boundary/edge swelling in that pellet. In contrast, grain boundary/edge swelling did not occur in the non-HIPped pellets. Thus, the presence of the high-pressure argon trapped on internal pores during sintering in the HIP altered the microstructural behavior. Results of these preliminary tests indicate that the microstructural behavior of HIPped fuel during thermal transients is different from the behavior of conventionally fabricated fuel

  5. Grain Boundaries Act as Solid Walls for Charge Carrier Diffusion in Large Crystal MAPI Thin Films.

    Science.gov (United States)

    Ciesielski, Richard; Schäfer, Frank; Hartmann, Nicolai F; Giesbrecht, Nadja; Bein, Thomas; Docampo, Pablo; Hartschuh, Achim

    2018-03-07

    Micro- and nanocrystalline methylammonium lead iodide (MAPI)-based thin-film solar cells today reach power conversion efficiencies of over 20%. We investigate the impact of grain boundaries on charge carrier transport in large crystal MAPI thin films using time-resolved photoluminescence (PL) microscopy and numerical model calculations. Crystal sizes in the range of several tens of micrometers allow for the spatially and time resolved study of boundary effects. Whereas long-ranged diffusive charge carrier transport is observed within single crystals, no detectable diffusive transport occurs across grain boundaries. The observed PL transients are found to crucially depend on the microscopic geometry of the crystal and the point of observation. In particular, spatially restricted diffusion of charge carriers leads to slower PL decay near crystal edges as compared to the crystal center. In contrast to many reports in the literature, our experimental results show no quenching or additional loss channels due to grain boundaries for the studied material, which thus do not negatively affect the performance of the derived thin-film devices.

  6. Evidence for preferential flux flow at the grain boundaries of superconducting RF-quality niobium

    Science.gov (United States)

    Sung, Z.-H.; Lee, P. J.; Gurevich, A.; Larbalestier, D. C.

    2018-04-01

    The question of whether grain boundaries (GBs) in niobium can be responsible for lowered operating field (B RF) or quality factor (Q 0) in superconducting radio frequency (SRF) cavities is still controversial. Here, we show by direct DC transport across planar GBs isolated from a slice of very large-grain SRF-quality Nb that vortices can preferentially flow along the grain boundary when the external magnetic field lies in the GB plane. However, increasing the misalignment between the GB plane and the external magnetic field vector markedly reduces preferential flux flow along the GB. Importantly, we find that preferential GB flux flow is more prominent for a buffered chemical polished than for an electropolished bi-crystal. The voltage-current characteristics of GBs are similar to those seen in low angle grain boundaries of high temperature superconductors where there is clear evidence of suppression of the superconducting order parameter at the GB. While local weakening of superconductivity at GBs in cuprates and pnictides is intrinsic, deterioration of current transparency of GBs in Nb appears to be extrinsic, since the polishing method clearly affect the local GB degradation. The dependence of preferential GB flux flow on important cavity preparation and experimental variables, particularly the final chemical treatment and the angle between the magnetic field and the GB plane, suggests two more reasons why real cavity performance can be so variable.

  7. Development of helium porosity near-by grain boundaries in nickel-carbon alloys

    International Nuclear Information System (INIS)

    Reutov, I.V.; Reutov, V.F.

    1995-01-01

    The peculiarities of development of helium porosity near grain boundaries in nickel with 0.002-0.065 at.% carbon uniformly doped with helium up to 2·10 -2 at.% in the process of post-irradiation isothermal annealing at 800 deg C for 1-50 hours are studied. It is stated that at this annealing temperature intensive nucleation and growth of bubbles are observed in near-boundary region whose width grows both with increase of annealing time and carbon content. The TEM studies have shown that in near-boundary zone itself the process of bubble growth is non-uniform: bubble size increases and their density decreases as the distance from grain boundary is increased. The effect observed is discussed from the point of view of formation of two zones with different level of swelling in a grain (near-by boundary and matrix) and consequently, hydrostatic stress as well conditioning the flux of vacancies and helium-vacancy complexes from matrix to grain boundary. 8 refs., 5 figs

  8. Accelerated carrier recombination by grain boundary/edge defects in MBE grown transition metal dichalcogenides

    Directory of Open Access Journals (Sweden)

    Ke Chen

    2018-05-01

    Full Text Available Defect-carrier interaction in transition metal dichalcogenides (TMDs plays important roles in carrier relaxation dynamics and carrier transport, which determines the performance of electronic devices. With femtosecond laser time-resolved spectroscopy, we investigated the effect of grain boundary/edge defects on the ultrafast dynamics of photoexcited carrier in molecular beam epitaxy (MBE-grown MoTe2 and MoSe2. We found that, comparing with exfoliated samples, the carrier recombination rate in MBE-grown samples accelerates by about 50 times. We attribute this striking difference to the existence of abundant grain boundary/edge defects in MBE-grown samples, which can serve as effective recombination centers for the photoexcited carriers. We also observed coherent acoustic phonons in both exfoliated and MBE-grown MoTe2, indicating strong electron-phonon coupling in this materials. Our measured sound velocity agrees well with the previously reported result of theoretical calculation. Our findings provide a useful reference for the fundamental parameters: carrier lifetime and sound velocity and reveal the undiscovered carrier recombination effect of grain boundary/edge defects, both of which will facilitate the defect engineering in TMD materials for high speed opto-electronics.

  9. Stress corrosion cracking of stainless steel under deaerated high-temperature water. Influence of grain boundary carbide precipitation

    International Nuclear Information System (INIS)

    Yamada, Takuyo; Terachi, Takumi; Arioka, Koji

    2006-01-01

    In order to evaluate the influence of grain boundary carbide on IGSCC susceptibility, crack growth rate tests were performed under deaerated and 0.3 ppm hydrogenated pure water environments at 320degC using half-inch compact tension specimens. To investigate various grain boundary carbide conditions, three kinds of SUS316 - non-sensitized, sensitized at 650degC for 1 hour or 48 hours - were prepared. To examine the influence of grain boundary carbide, the grain boundary conditions of those materials were investigated by transmission electron microscopy and energy dispersive x-ray spectroscopy. As a result, (1) IGSCC crack growth was observed on non sensitized and cold worked SUS316 under deaerated and 0.3 ppm hydrogenated water environments at 320degC; (2) Any trace of IGSCC crack growth was not observed on sensitized at 650degC for 48 hours and cold worked SUS316 under the same water environments; (3) The SUS316 sensitized at 650degC for 48 hours showed extensive M 23 C 6 precipitation as well as Cr depletion at grain boundaries. These differences in IGSCC crack growth rate indicate that grain boundary carbide has the beneficial effect of improving IGSCC susceptibility, at least under deaerated and 0.3 ppm hydrogenated water environments, despite chromium depletion at the grain boundary. (author)

  10. Method of making quasi-grain boundary-free polycrystalline solar cell structure and solar cell structure obtained thereby

    Science.gov (United States)

    Gonzalez, Franklin N.; Neugroschel, Arnost

    1984-02-14

    A new solar cell structure is provided which will increase the efficiency of polycrystalline solar cells by suppressing or completely eliminating the recombination losses due to the presence of grain boundaries. This is achieved by avoiding the formation of the p-n junction (or other types of junctions) in the grain boundaries and by eliminating the grain boundaries from the active area of the cell. This basic concept can be applied to any polycrystalline material; however, it will be most beneficial for cost-effective materials having small grains, including thin film materials.

  11. Non-equilibrium grain boundary segregation of boron in austenitic stainless steel - IV. Precipitation behaviour and distribution of elements at grain boundaries

    International Nuclear Information System (INIS)

    Karlsson, L.; Norden, H.

    1988-01-01

    The distribution of elements and the precipitation behaviour at grain boundaries have been studied in boron containing AISI 316L and ''Mo-free AISI 316L'' type austenitic stainless steels. A combination of microanalytical techniques was used to study the boundary regions after cooling at 0.29-530 0 C/s from 800, 1075 or 1250 0 C. Tetragonal M/sub 2/B, M/sub 5/B/sub 3/ and M/sub 3/B/sub 2/, all rich in Fe, Cr and Mo, precipitated in the ''high B'' (40 ppm) AISI 316L steel whereas orthorhombic M/sub 2/B, rich in Cr and Fe was found in the ''Mo-free steel'' with 23 ppm B. In the ''high B steel'' a thin (<2nm), continuous layer, containing B, Cr, Mo and Fe and having a stoichiometry of typically M/sub 9/B, formed at boundaries after cooling at intermediate cooling rates. For both types of steels a boundary zone was found, after all heat treatments, with a composition differing significantly from the bulk composition. The differences were most marked after cooling at intermediate cooling rates. In both types of steel boundary depletion of Cr and enrichment of B and C occurred. It was found that non-equilibrium grain boundary segregation of boron can affect the precipitation behaviour by making the boundary composition enter a new phase field ''Non-equilibrium phases'' might also form. The synergistic effect of B and Mo on the boundary composition and precipitation behaviour, and the observed indications of C non-equilibrium segregation are discussed

  12. In situ TEM study of the effect of M/A films at grain boundaries on crack propagation in an ultra-fine acicular ferrite pipeline steel

    International Nuclear Information System (INIS)

    Zhong Yong; Xiao Furen; Zhang Jingwu; Shan Yiyin; Wang Wei; Yang Ke

    2006-01-01

    Microstructural refinement of structural materials generally improves their tensile properties but deteriorates their fatigue properties. However, pipeline steels with ultra-fine acicular ferrite (UFAF) possess not only high strength and toughness, but also a low fatigue-crack-growth rate (FCGR) and long fatigue-propagation life. In this paper, the micro-fracture mechanisms of an UFAF pipeline steel are investigated by in situ tensile testing in a transmission electron microscope. The results indicate that a grain-boundary-film structure composed of martensite/austenite could significantly influence the crack propagating behavior in the UFAF steel, consequently lowering the FCGR by enhancing roughness-induced crack closure during cyclic loading

  13. The role of grain boundaries and transient porosity increase as fluid pathways for reaction front propagation

    Science.gov (United States)

    Jonas, Laura; John, Timm; Geisler, Thorsten; Putnis, Andrew

    2013-04-01

    The pseudomorphic replacement of Carrara marble by calcium phosphates was studied as a model system to examine the influence of different fluid pathways for reaction front propagation induced by fluid-rock interaction. In this model system, the grain boundaries present in the rock and the transient porosity structures developing throughout the replacement reaction enable the reaction front to progress further into the rock as well as to the center of each single grain until complete transformation. Hydrothermal treatment of the marble using phosphate bearing solutions at temperature levels of 150° C and 200° C for different durations lead to the formation of two product phases which were identified as hydroxyapatite [Ca5(PO4)3OH] as well as β-tricalcium phosphate [β-Ca3(PO4)2] (β-TCP). The formation of β-TCP was probably favored by the presence of ~0.6wt.% of Mg in the parent phase. Completely transformed single grains show a distinctive zoning, both in composition and texture. Whereas areas next to the grain boundary consist of nearly pure hydroxyapatite and show a coarse porosity, areas close to the center of the single grains show a high amount of β-TCP and a very fine porous microstructure. If F was added as an additional solution component, the formation of β-TCP was avoided and up to 3wt.% of F were incorporated into the product apatite. The use of the isotope 18O as a chronometer for the replacement reaction makes it possible to reconstruct the chronological development of the calcium phosphate reaction front. Raman analysis revealed that the incorporation of 18O in the PO4 tetrahedron of hydroxyapatite results in the development of distinct profiles in the calcium phosphate reaction front perpendicular to the grain boundaries of the marble. Through the use of the 18O chronometer, it is possible to estimate and compare the time effectiveness of the different fluid pathways in this model system. The results show that the grain boundaries serve as a

  14. Characterization and Modeling of Grain Boundary Chemistry Evolution in Ferritic Steels under Irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Marquis, Emmanuelle [Univ. of Michigan, Ann Arbor, MI (United States); Wirth, Brian [Univ. of Tennessee, Knoxville, TN (United States); Was, Gary [Univ. of Michigan, Ann Arbor, MI (United States)

    2016-03-28

    Ferritic/martensitic (FM) steels such as HT-9, T-91 and NF12 with chromium concentrations in the range of 9-12 at.% Cr and high Cr ferritic steels (oxide dispersion strengthened steels with 12-18% Cr) are receiving increasing attention for advanced nuclear applications, e.g. cladding and duct materials for sodium fast reactors, pressure vessels in Generation IV reactors and first wall structures in fusion reactors, thanks to their advantages over austenitic alloys. Predicting the behavior of these alloys under radiation is an essential step towards the use of these alloys. Several radiation-induced phenomena need to be taken into account, including phase separation, solute clustering, and radiation-induced segregation or depletion (RIS) to point defect sinks. RIS at grain boundaries has raised significant interest because of its role in irradiation assisted stress corrosion cracking (IASCC) and corrosion of structural materials. Numerous observations of RIS have been reported on austenitic stainless steels where it is generally found that Cr depletes at grain boundaries, consistently with Cr atoms being oversized in the fcc Fe matrix. While FM and ferritic steels are also subject to RIS at grain boundaries, unlike austenitic steels, the behavior of Cr is less clear with significant scatter and no clear dependency on irradiation condition or alloy type. In addition to the lack of conclusive experimental evidence regarding RIS in F-M alloys, there have been relatively few efforts at modeling RIS behavior in these alloys. The need for predictability of materials behavior and mitigation routes for IASCC requires elucidating the origin of the variable Cr behavior. A systematic detailed high-resolution structural and chemical characterization approach was applied to ion-implanted and neutron-irradiated model Fe-Cr alloys containing from 3 to 18 at.% Cr. Atom probe tomography analyses of the microstructures revealed slight Cr clustering and segregation to dislocations and

  15. Electron scattering at surfaces and grain boundaries in thin Au films

    International Nuclear Information System (INIS)

    Henriquez, Ricardo; Flores, Marcos; Moraga, Luis; Kremer, German; González-Fuentes, Claudio; Munoz, Raul C.

    2013-01-01

    The electron scattering at surfaces and grain boundaries is investigated using polycrystalline Au films deposited onto mica substrates. We vary the three length scales associated with: (i) electron scattering in the bulk, that at temperature T is characterized by the electronic mean free path in the bulk ℓ 0 (T); (ii) electron-surface scattering, that is characterized by the film thickness t; (iii) electron-grain boundary scattering, that is characterized by the mean grain diameter D. We varied independently the film thickness from approximately 50 nm to about 100 nm, and the typical grain size making up the samples from 12 nm to 160 nm. We also varied the scale of length associated with electron scattering in the bulk by measuring the resistivity of each specimen at temperatures T, 4 K 0 (T) by approximately 2 orders of magnitude. Detailed measurements of the grain size distribution as well as surface roughness of each sample were performed with a Scanning Tunnelling Microscope (STM). We compare, for the first time, theoretical predictions with resistivity data employing the two theories available that incorporate the effect of both electron-surface as well as electron-grain boundary scattering acting simultaneously: the theory of A.F. Mayadas and M. Shatzkes, Phys. Rev. 1 1382 (1970) (MS), and that of G. Palasantzas, Phys. Rev. B 58 9685 (1998). We eliminate adjustable parameters from the resistivity data analysis, by using as input the grain size distribution as well as the surface roughness measured with the STM on each sample. The outcome is that both theories provide a fair representation of both the temperature as well as the thickness dependence of the resistivity data, but yet there are marked differences between the resistivity predicted by these theories. In the case of the MS theory, when the average grain diameter D is significantly smaller than ℓ 0 (300) = 37 nm, the electron mean free path in the bulk at 300 K, the effect of electron-grain

  16. Electron scattering at surfaces and grain boundaries in thin Au films

    Energy Technology Data Exchange (ETDEWEB)

    Henriquez, Ricardo [Departamento de Física, Universidad Técnica Federico Santa María, Av. España 1680, Casilla 110-V, Valparaíso (Chile); Flores, Marcos; Moraga, Luis [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Blanco Encalada 2008, Casilla 487-3, Santiago 8370449 (Chile); Kremer, German [Bachillerato, Universidad de Chile, Las Palmeras 3425, Santiago 7800024 (Chile); González-Fuentes, Claudio [Departamento de Física, Universidad Técnica Federico Santa María, Av. España 1680, Casilla 110-V, Valparaíso (Chile); Munoz, Raul C., E-mail: ramunoz@ing.uchile.cl [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Blanco Encalada 2008, Casilla 487-3, Santiago 8370449 (Chile)

    2013-05-15

    The electron scattering at surfaces and grain boundaries is investigated using polycrystalline Au films deposited onto mica substrates. We vary the three length scales associated with: (i) electron scattering in the bulk, that at temperature T is characterized by the electronic mean free path in the bulk ℓ{sub 0}(T); (ii) electron-surface scattering, that is characterized by the film thickness t; (iii) electron-grain boundary scattering, that is characterized by the mean grain diameter D. We varied independently the film thickness from approximately 50 nm to about 100 nm, and the typical grain size making up the samples from 12 nm to 160 nm. We also varied the scale of length associated with electron scattering in the bulk by measuring the resistivity of each specimen at temperatures T, 4 K < T < 300 K. Cooling the samples to 4 K increases ℓ{sub 0}(T) by approximately 2 orders of magnitude. Detailed measurements of the grain size distribution as well as surface roughness of each sample were performed with a Scanning Tunnelling Microscope (STM). We compare, for the first time, theoretical predictions with resistivity data employing the two theories available that incorporate the effect of both electron-surface as well as electron-grain boundary scattering acting simultaneously: the theory of A.F. Mayadas and M. Shatzkes, Phys. Rev. 1 1382 (1970) (MS), and that of G. Palasantzas, Phys. Rev. B 58 9685 (1998). We eliminate adjustable parameters from the resistivity data analysis, by using as input the grain size distribution as well as the surface roughness measured with the STM on each sample. The outcome is that both theories provide a fair representation of both the temperature as well as the thickness dependence of the resistivity data, but yet there are marked differences between the resistivity predicted by these theories. In the case of the MS theory, when the average grain diameter D is significantly smaller than ℓ{sub 0}(300) = 37 nm, the electron mean

  17. First-principles studies on the properties of Cu2ZnSnS4 grain-b oundaries due to photovoltaic effect%Cu2ZnSnS4晶界性质与光伏效应的第一性原理研究∗

    Institute of Scientific and Technical Information of China (English)

    范巍; 曾雉

    2015-01-01

    lattice defects so that Sn2+ ions have the lower coordination number by bonding 3 S atoms. The Sn atom is favored to be at the center of S octahedron with six neighboring S (or O) atoms in most sulfides (oxides) of tin. In CZTS, Sn atom is at the center of tetrahedron with 4 neighboring S atoms so that Sn atom is very active to move by structural relaxations. Most importantly the conduction-bands in CZTS are formed by the hybridizations between the s electrons of Sn and p electrons of S so that the conduction-bands of CZTS are sensitively dependent on the distributions and properties of Sn atoms. The appearing of Sn2+ ions and the strong structural relaxations of Sn atoms in grain-boundary regions and on surfaces induce extra in-gap states as a new source for the recombination of electron-hole pairs that are un-favored to the photo-voltage effects. Generally, the grain boundary plays a negative role in brittle photo-voltage materials such as Si and GaAs, and the positive role in ductile photo-voltage materials such as CdTe and CIGS (Cu(InGa)Se2). It means that the growth of the hard and brittle films is very difficult, the micro-cracks and micro-pores are easily created. Our calculations show that CdTe, CIGS and CZTS are all ductile with Poisson-ratio greater than 0.33. This means that CZTS can be used as the absorber of flexible solar cell. By comparing the optical absorption-coefficients of crystals, grain-boundaries, surfaces and nano-particles, we find that the internal surfaces in thin-films with high pore-ratio can create new energy-levels in band-gap, which enhances the recombination between electrons and holes and decreases the optical absorption-coefficients (>1.3 eV). As a result, the high dense CZTS thin-film is required for high-efficient CZTS solar-cell. The positive role of grain boundary is more important if the CZTS film has the large, unique oriented grains and the uniform distribution of grain sizes. The simple and regular grain-boundary network is more

  18. The morphology, microstructure, and luminescent properties of CdS/CdTe films

    Energy Technology Data Exchange (ETDEWEB)

    Al-Jassim, M.M.; Dhere, R.G.; Jones, K.M.; Hasoon, F.S.; Sheldon, P. [National Renewable Energy Lab., Golden, CO (United States)

    1998-09-01

    This paper is concerned with the characterization of CdS/CdTe polycrystalline thin films for solar cells. The morphology, microstructure, and luminescent properties are studied by a powerful array of characterization techniques. The presence of pinholes in 100-nm thick CdS is observed. The microstructure of CdS and CdTe films is shown to be heavily faulted polycrystalline. The effect of deposition temperature on the grain size and the microstructure is investigated. The interdiffusion of sulfur and tellurium at the CdS/CdTe interface is studied for the first time by a nanoprobe technique. Considerable amount of sulfur is detected in CdTe in the vicinity of the interface of samples deposited at 625 C. The recombination behavior of grain boundaries and intragrain defects is investigated in as-deposited and heat-treated samples.

  19. Silicon Σ13(5 0 1) grain boundary interface structure determined by bicrystal Bragg rod X-ray scattering

    International Nuclear Information System (INIS)

    Howes, P.B.; Rhead, S.; Roy, M.; Nicklin, C.L.; Rawle, J.L.; Norris, C.A.

    2013-01-01

    The atomic structure of the silicon Σ13(5 0 1) symmetric tilt grain boundary interface has been determined using Bragg rod X-ray scattering. In contrast to conventional structural studies of grain boundary structure using transmission electron microscopy, this approach allows the non-destructive measurement of macroscopic samples. The interface was found to have a single structure that is fully fourfold coordinated. X-ray diffraction data were measured at Beamline I07 at the Diamond Light Source

  20. The grain boundary segregation of phosphorus in thermally aged and irradiated C-Mn submerged-are weld metal

    International Nuclear Information System (INIS)

    Mendes, C.M.

    1999-01-01

    The segregation of free phosphorus atoms to grain boundaries in C-Mn steels has been identified as an embrittlement mechanism. A change in the brittle fracture mechanism from transgranular to intergranular has been observed for materials with higher phosphorus grain boundary coverage. The grain boundary segregation of phosphorus in various steels used in the nuclear power industry has been thermodynamically and kinetically modelled mostly with the Langmuir-McLean model. Recent publications have also suggested that neutron irradiation can affect segregation and various attempts at modelling this are currently under way. The present paper describes a data base assembled on phosphorus grain boundary coverage measured by Auger electron spectroscopy on thermally aged and irradiated C-Mn submerged-arc weld specimens. Software tools were developed to evaluate the changes in phosphorus grain boundary coverage associated with instantaneous temperature changes and temperature gradients. The phosphorus free energy change associated with grain boundary segregation was modelled from the thermally aged data and used with the software to determine the phosphorus segregation in submerged-arc weld metals following the post weld stress relief heat treatments received prior to plant operation. The phosphorus grain boundary coverage changes arising from the thermal history of submerged-arc weld materials during irradiation were also modelled and found to compare well with data obtained on irradiated materials. It was concluded that under the irradiation conditions sampled, phosphorus grain boundary segregation in submerged-arc weld materials can be modelled successfully using only the thermal term without appealing to an irradiation induced segregation process. (author)

  1. Nanocompositional Electron Microscopic Analysis and Role of Grain Boundary Phase of Isotropically Oriented Nd-Fe-B Magnets

    Directory of Open Access Journals (Sweden)

    Gregor A. Zickler

    2017-01-01

    Full Text Available Nanoanalytical TEM characterization in combination with finite element micromagnetic modelling clarifies the impact of the grain misalignment and grain boundary nanocomposition on the coercive field and gives guidelines how to improve coercivity in Nd-Fe-B based magnets. The nanoprobe electron energy loss spectroscopy measurements obtained an asymmetric composition profile of the Fe-content across the grain boundary phase in isotropically oriented melt-spun magnets and showed an enrichment of iron up to 60 at% in the Nd-containing grain boundaries close to Nd2Fe14B grain surfaces parallel to the c-axis and a reduced iron content up to 35% close to grain surfaces perpendicular to the c-axis. The numerical micromagnetic simulations on isotropically oriented magnets using realistic model structures from the TEM results reveal a complex magnetization reversal starting at the grain boundary phase and show that the coercive field increases compared to directly coupled grains with no grain boundary phase independently of the grain boundary thickness. This behaviour is contrary to the one in aligned anisotropic magnets, where the coercive field decreases compared to directly coupled grains with an increasing grain boundary thickness, if Js value is > 0.2 T, and the magnetization reversal and expansion of reversed magnetic domains primarily start as Bloch domain wall at grain boundaries at the prismatic planes parallel to the c-axis and secondly as Néel domain wall at the basal planes perpendicular to the c-axis. In summary our study shows an increase of coercive field in isotropically oriented Nd-Fe-B magnets for GB layer thickness > 5 nm and an average Js value of the GB layer < 0.8 T compared to the magnet with perfectly aligned grains.

  2. Columns formed by multiple twinning in nickel layers—An approach of grain boundary engineering by electrodeposition

    DEFF Research Database (Denmark)

    Alimadadi, Hossein; da Silva Fanta, Alice Bastos; Somers, Marcel A. J.

    2013-01-01

    grain boundaries. A peculiar arrangement of Σ3 boundaries forming five-fold junctions is observed. The resulting microstructure meets the requirements for grain boundary engineering. Twinning induced effects on the crystallographic orientation of grains result in one major texture component being a ⟨210......⟩ fiber axis and additional minor orientations originating from first and second generation twins of ⟨210⟩, i.e., ⟨542⟩ and ⟨20 2 1⟩....

  3. Effects of grain size and grain boundaries on defect production in nanocrystalline 3C-SiC

    International Nuclear Information System (INIS)

    Swaminathan, N.; Kamenski, Paul J.; Morgan, Dane; Szlufarska, Izabela

    2010-01-01

    Cascade simulations in single crystal and nanocrystalline SiC have been conducted in order to determine the role of grain boundaries and grain size on defect production during primary radiation damage. Cascades are performed with 4 and 10 keV silicon as the primary knock-on atom (PKA). Total defect production is found to increase with decreasing grain size, and this effect is shown to be due to increased production in grain boundaries and changing grain boundary volume fraction. In order to consider in-grain defect production, a new mapping methodology is developed to properly normalize in-grain defect production rates for nanocrystalline materials. It is shown that the presence of grain boundaries does not affect the total normalized in-grain defect production significantly (the changes are lower than ∼20%) for the PKA energies considered. Defect production in the single grain containing the PKA is also studied and found to increase for smaller grain sizes. In particular, for smaller grain sizes the defect production decreases with increasing distance from the grain boundary while for larger grain sizes the presence of the grain boundaries has negligible effect on defect production. The results suggest that experimentally observed changes in radiation resistance of nanocrystalline materials may be due to long-term damage evolution rather than changes in defect production rates from primary damage.

  4. Large modulation of carrier transport by grain-boundary molecular packing and microstructure in organic thin films

    KAUST Repository

    Rivnay, Jonathan

    2009-11-08

    Solution-processable organic semiconductors are central to developing viable printed electronics, and performance comparable to that of amorphous silicon has been reported for films grown from soluble semiconductors. However, the seemingly desirable formation of large crystalline domains introduces grain boundaries, resulting in substantial device-to-device performance variations. Indeed, for films where the grain-boundary structure is random, a few unfavourable grain boundaries may dominate device performance. Here we isolate the effects of molecular-level structure at grain boundaries by engineering the microstructure of the high-performance n-type perylenediimide semiconductor PDI8-CN 2 and analyse their consequences for charge transport. A combination of advanced X-ray scattering, first-principles computation and transistor characterization applied to PDI8-CN 2 films reveals that grain-boundary orientation modulates carrier mobility by approximately two orders of magnitude. For PDI8-CN 2 we show that the molecular packing motif (that is, herringbone versus slip-stacked) plays a decisive part in grain-boundary-induced transport anisotropy. The results of this study provide important guidelines for designing device-optimized molecular semiconductors. © 2009 Macmillan Publishers Limited. All rights reserved.

  5. Large thermoelectric power factor in Pr-doped SrTiO3-δ ceramics via grain-boundary-induced mobility enhancement

    KAUST Repository

    Mehdizadeh Dehkordi, Arash

    2014-04-08

    We report a novel synthesis strategy to prepare high-performance bulk polycrystalline Pr-doped SrTiO3 ceramics. A large thermoelectric power factor of 1.3 W m-1 K-1 at 500 °C is achieved in these samples. In-depth investigations of the electronic transport and microstructure suggest that this significant improvement results from a substantial enhancement in carrier mobility originating from the formation of Pr-rich grain boundaries. This work provides new directions to higher performance oxide thermoelectrics as well as possibly other properties and applications of this broadly functional perovskite material. © 2014 American Chemical Society.

  6. Large thermoelectric power factor in Pr-doped SrTiO3-δ ceramics via grain-boundary-induced mobility enhancement

    KAUST Repository

    Mehdizadeh Dehkordi, Arash; Bhattacharya, Sriparna K.; Darroudi, Taghi; Graff, Jennifer W.; Schwingenschlö gl, Udo; Alshareef, Husam N.; Tritt, Terry M.

    2014-01-01

    We report a novel synthesis strategy to prepare high-performance bulk polycrystalline Pr-doped SrTiO3 ceramics. A large thermoelectric power factor of 1.3 W m-1 K-1 at 500 °C is achieved in these samples. In-depth investigations of the electronic transport and microstructure suggest that this significant improvement results from a substantial enhancement in carrier mobility originating from the formation of Pr-rich grain boundaries. This work provides new directions to higher performance oxide thermoelectrics as well as possibly other properties and applications of this broadly functional perovskite material. © 2014 American Chemical Society.

  7. Simulation of the structure of vacancies in high angle grain boundaries

    International Nuclear Information System (INIS)

    Bristowe, P.D.; Brokman, A.; Spaepen, F.; Balluffi, R.W.

    1980-06-01

    Since the modeling approach used in an earlier work is used at an atomic level, this is the most appropriate and reliable technique available. To complement this study, however, we have also employed a hard sphere dynamic model and a bubble raft model because in the past they have provided useful qualitative insight into the structure of a variety of defects in two-dimensional crystalline and amorphous systems. The computed results form part of a wider investigation of vacancies and interstitials in various grain boundaries in which the binding energies are analyzed and related to the defect structure and form of the interatomic potential

  8. Origin of intergranular embrittlement of Al alloys induced by Na and Ca segregation: Grain boundary weakening

    International Nuclear Information System (INIS)

    Lu Guanghong; Zhang Ying; Deng Shenghua; Wang Tianmin; Kohyama, Masanori; Yamamoto, Ryoichi; Liu Feng; Horikawa, Keitaro; Kanno, Motohiro

    2006-01-01

    Using a first-principles computational tensile test, we show that the ideal tensile strength of an Al grain boundary (GB) is reduced with both Na and Ca GB segregation. We demonstrate that the fracture occurs in the GB interface, dominated by the break of the interfacial bonds. Experimentally, we further show that the presence of Na or Ca impurity, which causes intergranular fracture, reduces the ultimate tensile strength when embrittlement occurs. These results suggest that the Na/Ca-induced intergranular embrittlement of an Al alloy originates mainly from the GB weakening due to the Na/Ca segregation

  9. Linewidth of Josephson oscillations in YBa2Cu3O7-x grain-boundary junctions

    DEFF Research Database (Denmark)

    Divin, Yu. Ya.; Mygind, Jesper; Pedersen, Niels Falsig

    1993-01-01

    The AC Josephson effect in YBa2Cu3O7-x grain-boundary junctions (GBJs) was studied in the temperature range from 4 K to 90 K. The temperature dependence of the linewidth of millimeter-wave Josephson oscillations was measured, and it is shown that the derived effective noise temperature of GBJ mig...... Josephson oscillations observed at 77 K was equal to 380 MHz, which demonstrates the applicability of GBJ, particularly in the field of radiation spectroscopy, even at liquid nitrogen temperatures...

  10. Accurate electron channeling contrast analysis of a low angle sub-grain boundary

    International Nuclear Information System (INIS)

    Mansour, H.; Crimp, M.A.; Gey, N.; Maloufi, N.

    2015-01-01

    High resolution selected area channeling pattern (HR-SACP) assisted accurate electron channeling contrast imaging (A-ECCI) was used to unambiguously characterize the structure of a low angle grain boundary in an interstitial-free-steel. The boundary dislocations were characterized using TEM-style contrast analysis. The boundary was determined to be tilt in nature with a misorientation angle of 0.13° consistent with the HR-SACP measurements. The results were verified using high accuracy electron backscatter diffraction (EBSD), confirming the approach as a discriminating tool for assessing low angle boundaries

  11. Emission of partial dislocations from triple junctions of grain boundaries in nanocrystalline materials

    International Nuclear Information System (INIS)

    Gutkin, M Yu; Ovid'ko, I A; Skiba, N V

    2005-01-01

    A theoretical model is suggested that describes emission of partial Shockley dislocations from triple junctions of grain boundaries (GBs) in deformed nanocrystalline materials. In the framework of the model, triple junctions accumulate dislocations due to GB sliding along adjacent GBs. The dislocation accumulation at triple junctions causes partial Shockley dislocations to be emitted from the dislocated triple junctions and thus accommodates GB sliding. Ranges of parameters (applied stress, grain size, etc) are calculated in which the emission events are energetically favourable in nanocrystalline Al, Cu and Ni. The model accounts for the corresponding experimental data reported in the literature

  12. Grain boundary migration induced segregation in V-Cr-Ti alloys

    Energy Technology Data Exchange (ETDEWEB)

    Gelles, D.S. [Pacific Northwest National Lab., Richland, WA (United States); Ohnuki, S.; Takahashi, H. [Univ. of Hokkaido (Japan)

    1996-10-01

    Analytical electron microscopy results are reported for a series of vanadium alloys irradiated in the HFIR JP23 experiment at 500{degrees}C. Alloys were V-5Cr-5Ti and pure vanadium which are expected to have transmuted to V-15Cr-5Ti and V-10Cr following irradiation. Analytical microscopy confirmed the expected transmutation occurred and showed redistribution of Cr and Ti resulting from grain boundary migration in V-5Cr-5Ti, but in pure V, segregation was reduced and no clear trends as a function of position near a boundary were identified.

  13. Modelling of planar interface elastic behaviour: Application to grain boundaries in polycrystals

    International Nuclear Information System (INIS)

    Gelebart, L.

    2010-01-01

    In polycrystalline elastic simulations, grain boundaries can be considered as volume inter-phases or as elastic interfaces assuming a displacement jump across the interface. Such an interface description does not account for the in-plane deformation of the interface and Poisson effects cannot be reproduced. The purpose of this Note is to provide an enriched description of the elastic interface which takes into account such effects. When considering a multilayer material, the interphase description and the enriched interface description yield identical homogenized behaviour while quite important discrepancies can be observed with the classical interface description. (author)

  14. Morphology of the boron-rich phase along columnar grain boundary and its effect on the compression crack of Fe-6.5Si-0.05B alloy

    International Nuclear Information System (INIS)

    Fu Huadong; Zhang Zhihao; Yang Qiang; Xie Jianxin

    2011-01-01

    Research highlights: → Three morphologies of alloy phases were observed under different conditions. → Three different morphologies were thick-strip, fish-bone like and thin-strip. → These phases were all with enrichment of boron and dilution of silicon. → Three morphologies of alloy phases had different influences on mechanical property. - Abstract: The morphology of precipitated phases along Fe-6.5Si-0.05B columnar grain boundary and its effect on the initiation and propagation of compression cracks were investigated. Under the present experimental condition, alloy phases along the grain boundary exhibited three different morphologies, i.e., thick-strip, fish-bone like and thin-strip. These phases were all with enrichment of boron and dilution of silicon. The grain boundary with dendrite growth mode was apt to generate the thick-strip and fish-bone like phases, while the boundary with cellular growth mode was easy to form the thin-strip phase. The thick-strip phase was favorable to form 'weak plane' containing numerous micropores, which ultimately led to intergranular cracks. The fish-bone like phase was one of the main crack sources under the compression processing and easily caused transgranular cracks. The thin-strip phase enhanced the bond strength of the grain boundary and detained the crack propagation.

  15. Atomistic calculations of hydrogen interactions with Ni3Al grain boundaries and Ni/Ni3Al interfaces

    International Nuclear Information System (INIS)

    Baskes, M.I.; Angelo, J.E.; Moody, N.R.

    1995-01-01

    Embedded Atom Method (EAM) potentials have been developed for the Ni/Al/H system. The potentials have been fit to numerous properties of this system. For example, these potentials represent the structural and elastic properties of bulk Ni, Al, Ni 3 Al, and NiAl quite well. In addition the potentials describe the solution and migration behavior of hydrogen in both nickel and aluminum. A number of calculations using these potentials have been performed. It is found that hydrogen strongly prefers sites in Ni 3 Al that are surrounded by 6 Ni atoms. Calculations of the trapping of hydrogen to a number of grain boundaries in Ni 3 Al have been performed as a function of hydrogen chemical potential at room temperature. The failure of these bicrystals under tensile stress has been examined and will be compared to the failure of pure Ni 3 Al boundaries. Boundaries containing a preponderance of nickel are severely weakened by hydrogen. In order to investigate the potential embrittlement of γ/γ' alloys, trapping of hydrogen to a spherical Ni 3 Al precipate in nickel as a function of chemical potential at room temperature has been calculated. It appears that the boundary is not a strong trap for hydrogen, hence embrittlement in these alloys is not primarily due to interactions of hydrogen with the γ/γ interface

  16. Direct imaging of thermally-activated grain-boundary diffusion in Cu/Co/IrMn/Pt exchange-bias structures using atom-probe tomography

    Energy Technology Data Exchange (ETDEWEB)

    Letellier, F.; Lardé, R.; Le Breton, J.-M., E-mail: jean-marie.lebreton@univ-rouen.fr [Groupe de Physique des Matériaux, UMR 6634 CNRS/Université et INSA de Rouen, F-76801 Saint Etienne du Rouvray (France); Lechevallier, L. [Groupe de Physique des Matériaux, UMR 6634 CNRS/Université et INSA de Rouen, F-76801 Saint Etienne du Rouvray (France); Département de GEII, Université de Cergy-Pontoise, F-95031 Cergy-Pontoise (France); Akmaldinov, K. [SPINTEC, Univ. Grenoble-Alpes/CNRS/INAC-CEA, F-38000 Grenoble (France); CROCUS Technology, F-38025 Grenoble (France); Auffret, S.; Dieny, B.; Baltz, V., E-mail: vincent.baltz@cea.fr [SPINTEC, Univ. Grenoble-Alpes/CNRS/INAC-CEA, F-38000 Grenoble (France)

    2014-11-28

    Magnetic devices are often subject to thermal processing steps, such as field cooling to set exchange bias and annealing to crystallize amorphous magnetic electrodes. These processing steps may result in interdiffusion and the subsequent deterioration of magnetic properties. In this study, we investigated thermally-activated diffusion in Cu/Co/IrMn/Pt exchange biased polycrystalline thin-film structures using atom probe tomography. Images taken after annealing at 400 °C for 60 min revealed Mn diffusion into Co grains at the Co/IrMn interface and along Pt grain boundaries for the IrMn/Pt stack, i.e., a Harrison type C regime. Annealing at 500 °C showed further Mn diffusion into Co grains. At the IrMn/Pt interface, annealing at 500 °C led to a type B behavior since Mn diffusion was detected both along Pt grain boundaries and also into Pt grains. The deterioration of the films' exchange bias properties upon annealing was correlated to the observed diffusion. In particular, the topmost Pt capping layer thickness turned out to be crucial since a faster deterioration of the exchange bias properties for thicker caps was observed. This is consistent with the idea that Pt acts as a getter for Mn, drawing Mn out of the IrMn layer.

  17. Effect of strain and deformation route on grain boundary characteristics and recrystallization behavior of aluminum

    International Nuclear Information System (INIS)

    Sakai, Tetsuo; Takahashi, Yasuo; Utsunomiya, Hiroshi

    2014-01-01

    The effect of strain and deformation route on the recrystallization behavior of aluminum sheets has been investigated using well lubricated cold rolling and continuous equal channel angular extrusion. Three different deformation routes in plane strain corresponding to (1) simple shear, (2) compression, and (3) the combination of simple shear and compression were performed on 1100 aluminum sheet. Fixed amounts of the equivalent strain of 1.28 and 1.06 were accumulated in each route. In case of the combined deformation route, the ratio of shear strain to the total equivalent strain was varied. The recrystallized grain size was finer if the combined deformation route was employed instead of the monotonic route under the same amount of equivalent strain at either strain level. The density of high angle grain boundaries that act as nucleation sites for recrystallization was higher in materials deformed by the combined route. The orientation imaging micrographs revealed that the change in deformation route is effective for introducing a larger number of new high angle grain boundaries with relatively low misorientation angle

  18. Effect of strain and deformation route on grain boundary characteristics and recrystallization behavior of aluminum

    Science.gov (United States)

    Sakai, Tetsuo; Utsunomiya, Hiroshi; Takahashi, Yasuo

    2014-08-01

    The effect of strain and deformation route on the recrystallization behavior of aluminum sheets has been investigated using well lubricated cold rolling and continuous equal channel angular extrusion. Three different deformation routes in plane strain corresponding to (1) simple shear, (2) compression, and (3) the combination of simple shear and compression were performed on 1100 aluminum sheet. Fixed amounts of the equivalent strain of 1.28 and 1.06 were accumulated in each route. In case of the combined deformation route, the ratio of shear strain to the total equivalent strain was varied. The recrystallized grain size was finer if the combined deformation route was employed instead of the monotonic route under the same amount of equivalent strain at either strain level. The density of high angle grain boundaries that act as nucleation sites for recrystallization was higher in materials deformed by the combined route. The orientation imaging micrographs revealed that the change in deformation route is effective for introducing a larger number of new high angle grain boundaries with relatively low misorientation angle.

  19. The effect of molybdenum on the grain boundary segregation of phosphorus in steel

    International Nuclear Information System (INIS)

    Moller, R.; Brenner, S.S.; Grabke, A.J.

    1986-01-01

    The beneficial effect of molybdenum on the temper embrittlement of steels is well known but has not yet been satisfactorily explained. Yu and McMahon suggested a strong interaction between molybdenum and phosphorus to form Mo-P clusters which decrease the concentration of phosphorus in the matrix and consequently the amount segregated to grain boundaries. Such clusters have as yet not been observed but this may have been owing to the insufficient resolution of conventional analytical methods. However, since no scavenging of phosphorus was observed in carbon-free Fe-Mo-P alloys, i.e. Mo alone did not affect the grain boundary concentration of phosphorus, it is improbable that the Mo-P cluster formation mechanisms can be operative. Instead, it is more likely that a requisite for the scavenging of phosphorus is the formation of Mo carbides in the steel. This work was undertaken to determine the distribution of phosphorus in two similar Fe-Mo-P alloys, one of which contained carbon while the other was carbon-free. The emphasis of the study was to determine the interaction of phosphorus with molybdenum and molybdenum carbides in the steel. Field-ion microscopy combined with atom probe microanalysis was used for this purpose. The atom-by-atom sampling method and the near-atomic spatial resolution of the FIM/atom probe make this instrument ideally suited for this type of investigations

  20. Cyclic grain boundary migration during high temperature fatigue--I: microstructural observations

    International Nuclear Information System (INIS)

    Langdon, T.G.; Gifkins, R.S.

    1983-01-01

    Experiments were conducted on high purity lead at room temperature using reverse bending and torsion fatigue at low cyclic frequencies (less than or equal to1.50 Hz). Metallographic observations after testing show that there is a one-to-one correspondence between the markings from grain boundary migration and the number and pattern of cyclic loading, and this correspondence is maintained up to >100 cycles. Grain boundary sliding occurs in each cycle in addition to the migration, and this leads to the development of broad triple point folds. If the strain amplitude is maintained constant, it is shown that the average distance migrated in each cycle increases as the imposed frequency is decreased. The distance migrated is often exceptionally large in the first cycle of testing, and there is often a similar large initial displacement if the test is interrupted for periods of time from 1 to 24 h and then continued. For large grain sizes (greater than or equal to 2000μm), the migration markings may lead to a zig-zag pattern where the individual segments lie fairly close to 45 0 to the stress axis. A model is described which accounts for the one-to-one correspondence and which is consistent with a fine structure observed within the migration markings

  1. Diffuse-interface polycrystal plasticity: expressing grain boundaries as geometrically necessary dislocations

    Science.gov (United States)

    Admal, Nikhil Chandra; Po, Giacomo; Marian, Jaime

    2017-12-01

    The standard way of modeling plasticity in polycrystals is by using the crystal plasticity model for single crystals in each grain, and imposing suitable traction and slip boundary conditions across grain boundaries. In this fashion, the system is modeled as a collection of boundary-value problems with matching boundary conditions. In this paper, we develop a diffuse-interface crystal plasticity model for polycrystalline materials that results in a single boundary-value problem with a single crystal as the reference configuration. Using a multiplicative decomposition of the deformation gradient into lattice and plastic parts, i.e. F( X,t)= F L( X,t) F P( X,t), an initial stress-free polycrystal is constructed by imposing F L to be a piecewise constant rotation field R 0( X), and F P= R 0( X)T, thereby having F( X,0)= I, and zero elastic strain. This model serves as a precursor to higher order crystal plasticity models with grain boundary energy and evolution.

  2. Diffusion of He interstitial and di-He cluster at grain boundaries in α-Fe

    International Nuclear Information System (INIS)

    Gao, F.; Heinisch, H.L.; Kurtz, R.J.

    2007-01-01

    A systematic molecular dynamics study of the diffusion mechanisms of He interstitial and di-He cluster at two representative interfaces has been carried out in α-Fe. The diffusion coefficient of a He interstitial and the effective migration energies were determined. The He atom diffuses along the Σ11 grain boundary one-dimensionally along specific directions, while it migrates two-dimensionally at low temperatures, and three-dimensionally at higher temperatures, in the Σ3 grain boundary. The di-He interstitial cluster can migrate rapidly along the Σ3 interface at low temperatures, but not at the Σ11 interface. It has been observed that a di-He interstitial cluster can kick out a self interstitial atom (SIA) at high temperatures, forming a He 2 V complex. The SIA migrates rapidly near interfaces, whereas the He 2 V complex is immobile at the temperatures considered. This small cluster may serve as the smallest nucleation for the formation of helium bubbles at interfaces

  3. Study of nanophase TiO2 grain boundaries by Raman spectroscopy

    International Nuclear Information System (INIS)

    Melendres, C.A.; Narayanasamy, A.; Maroni, V.A.; Siegel, R.W.

    1989-01-01

    Raman spectra have been recorded for as-consolidated nanophase TiO 2 samples with differing grain sizes and on samples annealed in air at a variety of temperatures up to 1273 K. The nanophase samples with the smallest grain size, about 12 nm average diameter, could have 15-30% of their atoms in grain boundaries; nevertheless, the strong Raman-active lines representative of the rutile structure were found to dominate all of the observed spectra, independent of grain size and annealing treatment. These lines were quite broad in the as-consolidated nanophase samples, equally in 12 nm and 100 nm grain-size compacts, but sharpened considerably upon annealing at elevated temperatures. The Raman data give no indication of grain-boundary structures in nanophase TiO 2 that are significantly different from those in conventional polycrystals. However, defect structures within the grains, which anneal out at elevated temperatures, are evidenced by changes in the Raman spectra. 15 refs., 2 figs

  4. A Study of Submicron Grain Boundary Precipitates in Ultralow Carbon 316LN Steels

    Science.gov (United States)

    Downey, S.; Han, K.; Kalu, P. N.; Yang, K.; Du, Z. M.

    2010-04-01

    This article reports our efforts in characterization of an ultralow carbon 316LN-type stainless steel. The carbon content in the material is one-third that in a conventional 316LN, which further inhibits the formation of grain boundary carbides and therefore sensitizations. Our primary effort is focused on characterization of submicron size precipitates in the materials with the electron backscatter diffraction (EBSD) technique complemented by Auger electron spectroscopy (AES). Thermodynamic calculations suggested that several precipitates, such as M23C6, Chi, Sigma, and Cr2N, can form in a low carbon 316LN. In the steels heat treated at 973 K (700 °C) for 100 hours, a combination of EBSD and AES conclusively identified the grain boundary precipitates (≥100 nm) as Cr2N, which has a hexagonal closed-packed crystallographic structure. Increases of the nitrogen content promote formation of large size Cr2N precipitates. Therefore, prolonged heat treatment at relatively high temperatures of ultralow carbon 316LN steels may result in a sensitization.

  5. Intrinsic Compressive Stress in Polycrystalline Films is Localized at Edges of the Grain Boundaries

    Science.gov (United States)

    Vasco, Enrique; Polop, Celia

    2017-12-01

    The intrinsic compression that arises in polycrystalline thin films under high atomic mobility conditions has been attributed to the insertion or trapping of adatoms inside grain boundaries. This compression is a consequence of the stress field resulting from imperfections in the solid and causes the thermomechanical fatigue that is estimated to be responsible for 90% of mechanical failures in current devices. We directly measure the local distribution of residual intrinsic stress in polycrystalline thin films on nanometer scales, using a pioneering method based on atomic force microscopy. Our results demonstrate that, at odds with expectations, compression is not generated inside grain boundaries but at the edges of gaps where the boundaries intercept the surface. We describe a model wherein this compressive stress is caused by Mullins-type surface diffusion towards the boundaries, generating a kinetic surface profile different from the mechanical equilibrium profile by the Laplace-Young equation. Where the curvatures of both profiles differ, an intrinsic stress is generated in the form of Laplace pressure. The Srolovitz-type surface diffusion that results from the stress counters the Mullins-type diffusion and stabilizes the kinetic surface profile, giving rise to a steady compression regime. The proposed mechanism of competition between surface diffusions would explain the flux and time dependency of compressive stress in polycrystalline thin films.

  6. Effect of hydrogen environment on the separation of Fe grain boundaries

    International Nuclear Information System (INIS)

    Wang, Shuai; Martin, May L.; Robertson, Ian M.; Sofronis, Petros

    2016-01-01

    A density-functional theory based empirical potential was used to explore the energies of different types of Fe grain boundaries and free surfaces in thermodynamic equilibrium with a hydrogen environment. The classical model for calculating the ideal work of separation with solute atoms is extended to account for every trapping site. This yields the lowest-energy structures at different hydrogen chemical potentials (or gas pressures). At hydrogen gas pressures lower than 1000 atm, the reduction of the reversible work of separation is less than 33% and it increases to 36% at a gas pressure of 5000 atm. Near the hydride formation limit, 5 × 10 4  atm, the reduction is 44%. Based on the magnitude of these reductions for complete decohesion, and accounting for experimental observations of the microstructure associated with hydrogen-induced intergranular fracture of Fe, it is posited that hydrogen-enhanced plasticity and attendant effects establish the local conditions responsible for the transition in fracture mode from transgranular to intergranular. The conclusion is reached that intergranular failure occurs by a reduction of the cohesive energy but with contributions from structural as well as compositional changes in the grain boundary that are driven by hydrogen-enhanced plasticity processes.

  7. Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores

    International Nuclear Information System (INIS)

    Perriot, Romain; Dholabhai, Pratik P.; Uberuaga, Blas P.

    2017-01-01

    In this paper, we use molecular dynamics simulations to investigate the role of grain boundaries (GBs) on ionic diffusion in pyrochlores, as a function of the GB type, chemistry of the compound, and level of cation disorder. We observe that the presence of GBs promotes oxygen transport in ordered and low-disordered systems, as the GBs are found to have a higher concentration of mobile carriers with higher mobilities than in the bulk. Thus, in ordered samples, the ionic diffusion is 2D, localized along the grain boundary. When cation disorder is introduced, bulk carriers begin to contribute to the overall diffusion, while the GB contribution is only slightly enhanced. In highly disordered samples, the diffusive behavior at the GBs is bulk-like, and the two contributions (bulk vs. GB) can no longer be distinguished. There is thus a transition from 2D/GB dominated oxygen diffusivity to 3D/bulk dominated diffusivity versus disorder in pyrochlores. Finally, these results provide new insights into the possibility of using internal interfaces to enhance ionic conductivity in nanostructured complex oxides.

  8. Modeling grain boundaries in polycrystals using cohesive elements: Qualitative and quantitative analysis

    Energy Technology Data Exchange (ETDEWEB)

    El Shawish, Samir, E-mail: Samir.ElShawish@ijs.si [Jožef Stefan Institute, Jamova cesta 39, SI-1000 Ljubljana (Slovenia); Cizelj, Leon [Jožef Stefan Institute, Jamova cesta 39, SI-1000 Ljubljana (Slovenia); Simonovski, Igor [European Commission, DG-JRC, Institute for Energy and Transport, P.O. Box 2, NL-1755 ZG Petten (Netherlands)

    2013-08-15

    Highlights: ► We estimate the performance of cohesive elements for modeling grain boundaries. ► We compare the computed stresses in ABAQUS finite element solver. ► Tests are performed in analytical and realistic models of polycrystals. ► Most severe issue is found within the plastic grain response. ► Other identified issues are related to topological constraints in modeling space. -- Abstract: We propose and demonstrate several tests to estimate the performance of the cohesive elements in ABAQUS for modeling grain boundaries in complex spatial structures such as polycrystalline aggregates. The performance of the cohesive elements is checked by comparing the computed stresses with the theoretically predicted values for a homogeneous material under uniaxial tensile loading. Statistical analyses are performed under different loading conditions for two elasto-plastic models of the grains: isotropic elasticity with isotropic hardening plasticity and anisotropic elasticity with crystal plasticity. Tests are conducted on an analytical finite element model generated from Voronoi tessellation as well as on a realistic finite element model of a stainless steel wire. The results of the analyses highlight several issues related to the computation of normal and shear stresses. The most severe issue is found within the plastic grain response where the computed normal stresses on a particularly oriented cohesive elements are significantly underestimated. Other issues are found to be related to topological constraints in the modeling space and result in the increased scatter of the computed stresses.

  9. Void-assisted grain boundary migration in ion-irradiated austenitic stainless steels

    International Nuclear Information System (INIS)

    Vaidya, W.V.

    1983-01-01

    A number of austenitic stainless steels (15 wt% Cr-15 wt% Ni) were irradiated in the solution-annealed condition with 46 MeV Nisup(6+)-ions to a dose-level of 64 dpa at 848 K. Though the microstructure was initially well-equilibrated, under irradiation a general interface migration was observed, the most pronounced being at grain boundaries followed by that at incoherent and even at coherent twins. Changes at the migrating interfaces, features of the migration and variations in the near grain boundary voidage are described. After considering various possibilities which might have caused the migration, it is shown that the observed migration was void-assisted. This has led to the conclusion that voids by nature do not constitute an obstacle for the migrating interface but on the contrary, they offer driving force. Therefore, migration becomes feasible even in the solution-annealed specimens in which inherently there should be a least tendency for such a migration. (orig.)

  10. Diffusion-accomodated rigid-body translations along grain boundaries in nanostructured materials

    International Nuclear Information System (INIS)

    Bachurin, D.V.; Nazarov, A.A.; Shenderova, O.A.; Brenner, D.W.

    2003-01-01

    A model for the structural relaxation of grain boundaries (GBs) in nanostructured materials (NSMs) by diffusion-accommodated rigid body translations along GBs is proposed. The model is based on the results of recent computer simulations that have demonstrated that the GBs in NSMs retain a high-energy structure with random translational states due to severe geometrical constraints applied from neighboring grains (J. Appl. Phys. 78 (1995) 847; Scripta Metall. Mater. 33 (1995) 1245). The shear stresses within a GB caused by non-optimized rigid-body translations (RBTs) can be accommodated by diffusive flow of atoms along a GB. This mechanism is particularly important for low-angle and vicinal GBs, the energy of which noticeably depends on the rigid body translations. At moderate and high temperatures the model yields relaxation times that are very short and therefore GBs in NSMs can attain an equilibrium structure with optimized rigid body translations. In contrast, at room temperature the model predicts that in some metals non-equilibrium structures can be preserved for a long time, which may result in the observation of grain boundary structures different from those in coarse grained polycrystals

  11. Interdiffusion and grain-boundary migration in Au-Cu bilayers during ion-irradiation

    International Nuclear Information System (INIS)

    Alexander, D.E.; Rehn, L.E.; Baldo, P.M.

    1991-11-01

    Ion irradiation and annealing experiments have been conducted on Au/Cu bilayer films to evaluate the effect of irradiation on diffusion-induced grain boundary migration (DIGM). The Au films were prepared with a large-grained microstructure with grain boundaries perpendicular to the film surface and extending through the film thickness. Irradiations were conducted with 1.5 MeV Kr at 228 degree C. Rutherford backscattering spectrometry of the samples revealed that interdiffusion was substantially enhanced in the irradiated area relative to the unirradiated area. Both irradiated and annealed-only areas were characterized by a nearly uniform composition of 14 at.% and 7 at.% Cu respectively through the entire thickness of the underlying Au film. Small probe X-ray energy dispersive spectroscopy showed significant lateral compositional homogeneities in both irradiated and annealed areas. These two results are consistent with previous observations of DIGM in the Au/Cu system, suggesting that this previously unexamined mechanism contributes to ion beam mixing

  12. Void-assisted grain boundary migration in ion-irradiated austenitic stainless steels

    International Nuclear Information System (INIS)

    Vaidya, W.V.

    1983-01-01

    A number of austenitic stainless steels (15 wt% Cr-15 wt% Ni) were irradiated in the solution-annealed condition with 46 MeV Ni 6+ -ions to a dose-level of 64 dpa at 848 K. Though the microstructure was initially well-equilibrated, under irradiation a general interface migration was observed, the most pronounced being at grain boundaries followed by that at incoherent and even at coherent twins. Changes at the migrating interfaces, features of the migration and variations in the near grain boundary voidage are described. After considering various possibilities which might have caused the migration, it is shown that the observed migration was void-assisted. This has led to the conclusion that voids by nature do not constitute an obstacle for the migrating interface but on the contrary, they offer driving force. Therefore, migration becomes feasible even in the solution-annealed specimens in which inherently there should be a least tendency for such a migration. (orig.)

  13. Swelling and gas release of grain-boundary pores in uranium dioxide

    International Nuclear Information System (INIS)

    Schrire, D.I.

    1983-12-01

    The swelling and gas release of overpressured grain boundary pores is sintered unirradiated uranium dioxide were investigated under isothermal conditions. The pores became overpressured when the ambient pressure was reduced, and the excess pressure driving force caused growth and interconnection of the pores, leading to eventual gas release. Swelling was measured continuously by a linear variable differential transformer, and open and closed porosity fractions were determined after the tests by immersion density and quantitative microscopy measurements. The sinter porosity consisted of pores situated on grain faces, grain edges, and grain corners. Isolated pores maintained their equilibrium shape while growing, without any measurable change in dihedral angle. Interconnection occurred predominantly along grain edges, without any evidence of pore sharpening or crack propagation at low driving forces. Extensive open porosity occurred at a threshold density of about 85% TD. There was an almost linear dependence of the initial swelling rate on the driving force, with an activation energy of 200+- 8 kJ/mole, in good agreement with published values of the activation energy for grain boundary diffusion

  14. Creep crack growth by grain boundary cavitation under monotonic and cyclic loading

    Science.gov (United States)

    Wen, Jian-Feng; Srivastava, Ankit; Benzerga, Amine; Tu, Shan-Tung; Needleman, Alan

    2017-11-01

    Plane strain finite deformation finite element calculations of mode I crack growth under small scale creep conditions are carried out. Attention is confined to isothermal conditions and two time histories of the applied stress intensity factor: (i) a monononic increase to a plateau value subsequently held fixed; and (ii) a cyclic time variation. The crack growth calculations are based on a micromechanics constitutive relation that couples creep deformation and damage due to grain boundary cavitation. Grain boundary cavitation, with cavity growth due to both creep and diffusion, is taken as the sole failure mechanism contributing to crack growth. The influence on the crack growth rate of loading history parameters, such as the magnitude of the applied stress intensity factor, the ratio of the applied minimum to maximum stress intensity factors, the loading rate, the hold time and the cyclic loading frequency, are explored. The crack growth rate under cyclic loading conditions is found to be greater than under monotonic creep loading with the plateau applied stress intensity factor equal to its maximum value under cyclic loading conditions. Several features of the crack growth behavior observed in creep-fatigue tests naturally emerge, for example, a Paris law type relation is obtained for cyclic loading.

  15. Nanocrystalline CsPbBr3 thin films: a grain boundary opto-electronic study

    Science.gov (United States)

    Conte, G.; Somma, F.; Nikl, M.

    2005-01-01

    CsPbBr3 thin films with nanocrystalline morphology were studied by using optoelectronic techniques to infer the grain boundary region in respect of the crystallite's interior performance. Co-evaporation of puri-fied powders or crushed Bridgman single crystals were used to deposit materials and compare recombina-tion mechanism and dielectric relaxation processes within them. Nanosecond photoconduction decay was observed on both materials as well as activated hopping transport. An asymmetric Debye-like peak was evaluated from impedance spectroscopy with a FWHM value, which remains constant for 1.25 +/- 0.02 deca-des, addressing the presence of a tight conductivity relaxation times distribution. The evaluated activation energy, equal to 0.72 +/- 0.05 eV, similar to that estimated by DC measurements, is well smaller then that expected for an intrinsic material with exciton absorption at 2.36 eV. A simple model based on Voigt's elements was used to model the electronic characteristics of these nanostructured materials, to discuss observed results and define the role played by grain boundaries.

  16. Effect of grain boundary complexions on the deformation behavior of Ni bicrystal during bending creep.

    Science.gov (United States)

    Reddy, K Vijay; Pal, Snehanshu

    2018-03-07

    The dependence of creep deformation behavior of nickel bicrystal specimens on grain boundary (GB) complexion was investigated by performing a simulated bending creep test using molecular dynamics methods. Strain burst phenomena were observed during the low temperature [500 K, i.e., creep process. Atomic strain and dislocation analyses showed that the time of occurrence of strain burst depends on how easily GB migration happens in bicrystal specimens. Specimens with kite monolayer segregation GB complexion were found to be stable at low temperature (500 K), whereas specimens with split-kite GB complexion were stable at a comparatively higher temperature (900 K). In case of further elevated creep temperatures, e.g., 1100 K and 1300 K, split-kite GB complexion becomes unstable and leads to early failure of the specimen at those temperatures. Additionally, it was observed that split-kite bilayer segregation and normal kite GB complexions exhibit localized increases in elastic modulus during bending creep process, occurring at temperatures of 1100 K and 1300 K, respectively, due to the formation of interpenetrating icosahedral clusters. Graphical abstract Representative creep curves during bending creep deformation of various grain boundary complexions at 900 K.

  17. Effect of grain boundary on electrical characteristics in B- and P-doped polycrystalline Si1-x-yGe xC y film deposited by ultraclean LPCVD

    International Nuclear Information System (INIS)

    Shim, Hyunyoung; Sakuraba, Masao; Murota, Junichi

    2006-01-01

    The effect of grain boundary on electrical characteristics in B- and P-doped polycrystalline (poly) Si 1-x -y Ge x C y films was investigated. Poly-Si 1-x -y Ge x C y films were deposited on thermally oxidized Si(100) at 500-650 deg. C in a SiH 4 -GeH 4 -SiH 3 CH 3 -H 2 gas mixture by an ultraclean hot-wall low-pressure chemical vapor deposition. B and P were doped into the films by ion implantation and diffusion by heat-treatment. The electrical properties are characterized by grain size, width of disordered region near grain boundaries, carrier trap density and the amount of impurity segregation at grain boundaries. In the B-doped poly-Si 1-x -y Ge x C y films heat-treated at 900 deg. C, the increase of carrier concentration n poly and the decrease of resistivity ρ poly with Ge addition are caused by the narrowing of the width of disordered regions, i.e., crystallization of disordered regions induced by Ge atoms. The decrease of n poly and the increase of ρ poly with C addition are explained by the suppression of crystallization of disordered region due to C atom segregation at grain boundaries. In the P-doped poly-Si 1-x -y Ge x C y films, it is found that n poly and ρ poly are influenced by P atom segregation at grain boundaries due to lowering solid solubility of P in grain by the existence of Ge

  18. Highly-translucent, strong and aging-resistant 3Y-TZP ceramics for dental restoration by grain boundary segregation.

    Science.gov (United States)

    Zhang, Fei; Vanmeensel, Kim; Batuk, Maria; Hadermann, Joke; Inokoshi, Masanao; Van Meerbeek, Bart; Naert, Ignace; Vleugels, Jef

    2015-04-01

    Latest trends in dental restorative ceramics involve the development of full-contour 3Y-TZP ceramics which can avoid chipping of veneering porcelains. Among the challenges are the low translucency and the hydrothermal stability of 3Y-TZP ceramics. In this work, different trivalent oxides (Al2O3, Sc2O3, Nd2O3 and La2O3) were selected to dope 3Y-TZP ceramics. Results show that dopant segregation was a key factor to design hydrothermally stable and high-translucent 3Y-TZP ceramics and the cation dopant radius could be used as a controlling parameter. A large trivalent dopant, oversized as compared to Zr(4+), exhibiting strong segregation at the ZrO2 grain boundary was preferred. The introduction of 0.2 mol% La2O3 in conventional 0.1-0.25 wt.% Al2O3-doped 3Y-TZP resulted in an excellent combination of high translucency and superior hydrothermal stability, while retaining excellent mechanical properties. Copyright © 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  19. Effects of oxygen stoichiometry on the scaling behaviors of YBa2Cu3Ox grain boundary weak-links

    International Nuclear Information System (INIS)

    Wu, K.H.; Fu, C.M.; Jeng, W.J.

    1994-01-01

    The effects of oxygen stoichiometry on the transport properties of the pulsed laser deposited YBa 2 Cu 3 O x bicrystalline grain boundary weak-link junctions were studied. It is found that not only the cross boundary resistive transition foot structure can be manipulated repeatedly with oxygen annealling processes but the junction behaviors are also altered in accordance. In the fully oxygenated state i.e. with x=7.0 in YBa 2 Cu 3 O x stoichiometry, the junction critical current exhibits a power of 2 scaling behavior with temperature. In contrast, when annealed in the conditions of oxygen-deficient state (e.g. with x=6.9 in YBa 2 Cu 3 O x stoichiometry) the junction critical current switches to a linear temperature dependence behavior. The results are tentatively attributed to the modification of the structure in the boundary area upon oxygen annealing, which, in turn, will affect the effective dimension of the geometrically constrained weak-link bridges. The detailed discussion on the responsible physical mechanisms as well as the implications of the present results on device applications will be given

  20. Development of low angle grain boundaries in lightly deformed superconducting niobium and their influence on hydride distribution and flux perturbation

    Science.gov (United States)

    Sung, Z.-H.; Wang, M.; Polyanskii, A. A.; Santosh, C.; Balachandran, S.; Compton, C.; Larbalestier, D. C.; Bieler, T. R.; Lee, P. J.

    2017-05-01

    This study shows that low angle grain boundaries (LAGBs) can be created by small 5% strains in high purity (residual resistivity ratio ≥ 200) superconducting radio frequency (SRF)-grade single crystalline niobium (Nb) and that these boundaries act as hydrogen traps as indicated by the distribution of niobium hydrides (Nb1-xHx). Nb1-xHx is detrimental to SRF Nb cavities due to its normal conducting properties at cavity operating temperatures. By designing a single crystal tensile sample extracted from a large grain (>5 cm) Nb ingot slice for preferred slip on one slip plane, LAGBs and dense dislocation boundaries developed. With chemical surface treatments following standard SRF cavity fabrication practice, Nb1-xHx phases were densely precipitated at the LAGBs upon cryogenic cooling (8-10 K/min). Micro-crystallographic analysis confirmed heterogeneous hydride precipitation, which included significant hydrogen atom accumulation in LAGBs. Magneto-optical imaging analysis showed that these sites can then act as sites for both premature flux penetration and eventually flux trapping. However, this hydrogen related degradation at LAGBs did not completely disappear even after an 800 °C/2 h anneal typically used for hydrogen removal in SRF Nb cavities. These findings suggest that hydride precipitation at an LAGB is facilitated by a non-equilibrium concentration of vacancy-hydrogen (H) complexes aided by mechanical deformation and the hydride phase interferes with the recovery process under 800 °C annealing.

  1. Cs/CsPbX3 (X = Br, Cl) epitaxial heteronanocrystals with magic-angle stable/metastable grain boundary

    Science.gov (United States)

    Zhang, Yumeng; Fan, Baolu; Wu, Wenhui; Fan, Jiyang

    2017-05-01

    Metal-semiconductor heteronanostructures are crucial building blocks of nanoscale electronic and optoelectronic devices. However, the lattice misfit remains a challenge in constructing heteronanostructures. Perovskite nanocrystals are superior candidates for constructing nanodevices owing to excellent optical, ferroelectric, and superconducting properties. We report the epitaxial growth of lattice-matched Cs/CsPbBr3 metal-semiconductor heteronanocrystals in a liquid medium. The well-crystallized ultrathin Cs layers grow epitaxially on the surfaces of colloidal CsPbBr3 nanocrystals, forming heteronanocrystals with interface diameters of several nanometers. Most of them are pseudomorphic with coherent interfaces free from dislocations, and the others exhibit discrete high-angle grain boundaries. The model based on the calculation of the elastic potential energy of the epilayer and analysis of the near-coincidence sites explains well the experimental result. The analysis shows that the excellent lattice match between the metal and the semiconductor ensures the ideal epitaxial-growth of both Cs/CsPbBr3 and Cs/CsPbCl3 heteronanocrystals. Such metal/semiconductor heteronanocrystals pave the way for developing perovskite-based nanodevices.

  2. Evaluation of local stress and local hydrogen concentration at grain boundary using three-dimensional polycrystalline model

    International Nuclear Information System (INIS)

    Ebihara, Ken-ichi; Itakura, Mitsuhiro; Yamaguchi, Masatake; Kaburaki, Hideo; Suzudo, Tomoaki

    2010-01-01

    The decohesion model in which hydrogen segregating at grain boundaries reduces cohesive energy is considered to explain hydrogen embrittlement. Although there are several experimental and theoretical supports of this model, its total process is still unclear. In order to understand hydrogen embrittlement in terms of the decohesion model, therefore, it is necessary to evaluate stress and hydrogen concentration at grain boundaries under experimental conditions and to verify the grain boundary decohesion process. Under this consideration, we evaluated the stress and the hydrogen concentration at grain boundaries in the three-dimensional polycrystalline model which was generated by the random Voronoi tessellation. The crystallographic anisotropy was given to each grain. As the boundary conditions of the calculations, data extracted from the results calculated in the notched round-bar specimen model under the tensile test condition in which fracture of the steel specimen is observed was given to the polycrystalline model. As a result, it was found that the evaluated stress does not reach the fracture stress which was estimated under the condition of the evaluated hydrogen concentration by first principles calculations. Therefore, it was considered that the initiation of grain boundary fracture needs other factors except the stress concentration due to the crystallographic anisotropy. (author)

  3. Evaluation of deformation behavior of in grains and grain boundaries of L-grade austenitic stainless steel 316L

    International Nuclear Information System (INIS)

    Nagashima, Nobuo; Hayakawa, Masao; Tsukada, Takashi; Kaji, Yoshiyuki; Miwa, Yukio; Ando, Masami; Nakata, Kiyotomo

    2009-01-01

    In this study, micro-hardness tests and AFM observations were performed on SUS 316L low-carbon austenitic stainless steel pre-strained by cold rolling to investigate its deformation behavior. The following results were obtained. Despite the fact that the same plastic strain was applied, post-tensile test AFM showed narrower slip-band spacing in a reduction in area of 30% cold-rolled specimen than the unrolled specimen. Concentrated slip bands were observed near grain boundaries. These were presumably due to slip blocking at grain boundaries. SCC sensitivity increased at a hardness of 300 or higher, the frequency occurrence of a hardness of 300 or higher in the micro-hardness measurements was compared. The micro-hardness did not exceed 300 both within grains and at grain boundaries in the unrolled and up to a reduction in area of 20% cold-rolled specimens of before and after the tensile tests. Micro-hardness exceeding 300 was found to occur frequently in after tensile test specimens with a reduction in area of 30% or more, particularly at grain boundaries. It is suggested that the nonuniformity of deformation at grain boundaries plays an important role of IGSCC crack propagation mechanism of low-carbon austenitic stainless steel. (author)

  4. The influence of solution composition and grain boundaries on the replacement of calcite by dolomite

    Science.gov (United States)

    Moraila Martinez, Teresita de Jesus; Putnis, Christine V.; Putnis, Andrew

    2016-04-01

    Dolomite formation is a mineral replacement reaction that affects extensive rock volumes and comprises a large fraction of oil and gas reservoirs [1,2]. The most accepted hypothesis is the 'dolomitization' of limestone by Mg-rich fluids [3]. The objective of this research is to study the replacement mechanism of calcite by dolomite, the role of grain boundaries, highlighted by Etschmann et al. (2014), and the possible influence of solutions in dolomite formation under the presence of ions that are normally in crustal aqueous fluids. To accomplish this purpose, we performed hydrothermal experiments using Carrara marble cubes of ~1.5 mm size and 7-9 mg weight as starting material, reacted with 1M (Mg,Ca)Cl2 aqueous solutions, with Mg/Ca ratios of 3 and 5 at 200°C, for different reaction times. Additional experiments were performed adding 1mM of Na2SO4, NaCl or NaF to the previous solutions. After the reaction, the product phases were identified using Raman spectroscopy, X-Ray powder diffraction (XRD), electron microprobe analysis (EMPA), and the textural evolution was studied by scanning electron microscopy (SEM). Samples reacted with aqueous solutions resulted in the replacements of the calcite rock into magnesite and dolomite. The amount and type of reaction strongly depends on the Mg/Ca ratio. Samples reacted with a Mg/Ca ratio of 5 resulted in an almost complete replacement reaction and more favorable for magnesite formation than for dolomite. When the Mg/Ca ratio was 3 dolomite formed but the replacement was located in the core of the sample. We show that grain boundaries are very important for the infiltration of solution and the progress of a replacement reaction, acting as fluid pathways. Solution composition controls the nature of the replacement product. Acknowledgment: This work is funded within a Marie Curie EU Initial Training Network- CO2-React. 1. Etschmann B., Brugger J., Pearce M.A., Ta C., Brautigan D., Jung M., Pring A. (2014). Grain boundaries as

  5. Faceted shell structure in grain boundary diffusion-processed sintered Nd–Fe–B magnets

    Energy Technology Data Exchange (ETDEWEB)

    Seelam, U.M.R.; Ohkubo, T.; Abe, T.; Hirosawa, S.; Hono, K., E-mail: kazuhiro.hono@nims.go.jp

    2014-12-25

    Graphical abstract: The grain boundary diffusion process (GBDP) using a heavy rare earth elements (HRE) such as Dy and Tb is known as an effective method to enhance the coercivity of Nd–Fe–B sintered magnets without reducing remanence. This process has been industrially implemented to manufacture Nd–Fe–B based sintered magnets with high coercivity and high remanence. In this process, Dy is considered to diffuse through grain boundaries (GBs) to form (Nd{sub 1−x}Dy{sub x}){sub 2}Fe{sub 14}B shells surrounding the Nd{sub 2}Fe{sub 14}B grains and the higher anisotropy field of the Dy-rich shell is considered to suppress the nucleation of reverse domains at low magnetic field. Although there are several investigations on the microstructure of HRE GBDP Nd–Fe–B magnets, no paper addressed the origin of the asymmetric formation of HRE rich shells. Based on detailed analysis of facet planes of core/shell interfaces, we propose a mechanism of the faceted core/shell microstructure formation in the GBDP sintered magnets. We believe that this gives new insights on understanding the coercivity enhancement by the GBDP. - Highlights: • Faceting was observed at the interfaces of cores and shells. • The core/shell interfaces are sharp with an abrupt change in Dy concentration. • Meting occurs at the interfaces of metalic Nd-rich/Nd{sub 2}Fe{sub 14}B phases above 685 °C due to eutectic reaction. • Solidification of Dy-enriched liquid phase from 900 °C can result in the shell formation. - Abstract: Dysprosium enriched shell structure formed by the grain boundary diffusion process (GBDP) of a sintered Nd–Fe–B magnet was characterized by using scanning electron microscopy, electron back-scattered diffraction and transmission electron microscopy. Faceted core–shell interfaces with an abrupt change in Dy concentration suggest the Dy-rich shells are formed by the solidification of the liquid phase during cooling from the GBDP temperature. The Nd-rich phases

  6. Faceted shell structure in grain boundary diffusion-processed sintered Nd–Fe–B magnets

    International Nuclear Information System (INIS)

    Seelam, U.M.R.; Ohkubo, T.; Abe, T.; Hirosawa, S.; Hono, K.

    2014-01-01

    Graphical abstract: The grain boundary diffusion process (GBDP) using a heavy rare earth elements (HRE) such as Dy and Tb is known as an effective method to enhance the coercivity of Nd–Fe–B sintered magnets without reducing remanence. This process has been industrially implemented to manufacture Nd–Fe–B based sintered magnets with high coercivity and high remanence. In this process, Dy is considered to diffuse through grain boundaries (GBs) to form (Nd 1−x Dy x ) 2 Fe 14 B shells surrounding the Nd 2 Fe 14 B grains and the higher anisotropy field of the Dy-rich shell is considered to suppress the nucleation of reverse domains at low magnetic field. Although there are several investigations on the microstructure of HRE GBDP Nd–Fe–B magnets, no paper addressed the origin of the asymmetric formation of HRE rich shells. Based on detailed analysis of facet planes of core/shell interfaces, we propose a mechanism of the faceted core/shell microstructure formation in the GBDP sintered magnets. We believe that this gives new insights on understanding the coercivity enhancement by the GBDP. - Highlights: • Faceting was observed at the interfaces of cores and shells. • The core/shell interfaces are sharp with an abrupt change in Dy concentration. • Meting occurs at the interfaces of metalic Nd-rich/Nd 2 Fe 14 B phases above 685 °C due to eutectic reaction. • Solidification of Dy-enriched liquid phase from 900 °C can result in the shell formation. - Abstract: Dysprosium enriched shell structure formed by the grain boundary diffusion process (GBDP) of a sintered Nd–Fe–B magnet was characterized by using scanning electron microscopy, electron back-scattered diffraction and transmission electron microscopy. Faceted core–shell interfaces with an abrupt change in Dy concentration suggest the Dy-rich shells are formed by the solidification of the liquid phase during cooling from the GBDP temperature. The Nd-rich phases are almost free from Dy, and

  7. Influence of plastic slip localization on grain boundary stress fields and microcrack nucleation

    International Nuclear Information System (INIS)

    Sauzay, Maxime; Vor, Kokleang

    2013-01-01

    Slip localization is widely observed in metallic polycrystals after tensile deformation, cyclic deformation (persistent slip bands) or pre-irradiation followed by tensile deformation (channels). Such strong deformation localized in thin slip bands induces local stress concentrations in the quasi-elastic matrix around, at the intersections between slip bands and grain boundaries where microcracks are often observed. Since the work of Stroh, such stress fields have been modeled using the dislocation pile-up theory which leads to stress singularities similar to the LEFM ones. The Griffith criterion has then been widely applied, leading usually to strong underestimations of the macroscopic stress for microcrack nucleation. In fact, slip band thickness is finite: 50-1000 nm depending on material, temperature and loading conditions. Then, many slip planes are plastically activated through the thickness. Stress fields have probably been overestimated using the pile-up theory which assumes that all dislocations are located on the same atomic plane. To evaluate more realistic stress fields, crystalline finite element (FE) computations are carried out using microstructure inputs (slip band aspect ratio and spacing). Slip bands (low critical resolved shear stress) are embedded in an elastic matrix. The following results are obtained concerning grain boundary normal stress fields: - strong influence of slip band thickness close to the slip band corner, which is not accounted for by the pile-up theory. But far away, the thickness has a negligible effect and the predicted stress fields are close to the one predicted by the pile-up theory, - analytical formulae are deduced from the numerous FE computation results which allows the prediction of surface/bulk slips as well as grain boundary stress fields. Slip band plasticity parameters, slip band length and thickness, Schmid factor and remote stress are taken into account. The dependence with respect to the various parameters can

  8. Grain boundary motion and grain rotation in aluminum bicrystals: recent experiments and simulations

    International Nuclear Information System (INIS)

    Molodov, D A; Barrales-Mora, L A; Brandenburg, J-E

    2015-01-01

    The results of experimental and computational efforts over recent years to study the motion of geometrically different grain boundaries and grain rotation under various driving forces are briefly reviewed. Novel in-situ measuring techniques based on orientation contrast imaging and applied simulation techniques are described. The experimental results obtained on specially grown aluminum bicrystals are presented and discussed. Particularly, the faceting and migration behavior of low angle grain boundaries under the curvature force is addressed. In contrast to the pure tilt boundaries, which remained flat/faceted and immobile during annealing at elevated temperatures, mixed tilt-twist boundaries readily assumed a curved shape and steadily moved under the capillary force. Computational analysis revealed that this behavior is due to the inclinational anisotropy of grain boundary energy, which in turn depends on boundary geometry. The shape evolution and shrinkage kinetics of cylindrical grains with different tilt and mixed boundaries were studied by molecular dynamics simulations. The mobility of low angle <100> boundaries with misorientation angles higher than 10°, obtained by both the experiments and simulations, was found not to differ from that of the high angle boundaries, but decreases essentially with further decrease of misorientation. The shape evolution of the embedded grains in simulations was found to relate directly to results of the energy computations. Further simulation results revealed that the shrinkage of grains with pure tilt boundaries is accompanied by grain rotation. In contrast, grains with the tilt-twist boundaries composed of dislocations with the mixed edge-screw character do not rotate during their shrinkage. Stress driven boundary migration in aluminium bicrystals was observed to be coupled to a tangential translation of the grains. The activation enthalpy of high angle boundary migration was found to vary non-monotonically with

  9. Modification of the grain boundary microstructure of the austenitic PCA stainless steel to improve helium embrittlement resistance

    International Nuclear Information System (INIS)

    Maziasz, P.J.; Braski, D.N.

    1986-01-01

    Grain boundary MC precipitation was produced by a modified thermal-mechanical pretreatment in 25% cold worked (CW) austenitic prime candidate alloy (PCA) stainless steel prior to HFIR irradiation. Postirradiation tensile results and fracture analysis showed that the modified material (B3) resisted helium embrittlement better than either solution annealed (SA) or 25% CW PCA irradiated at 500 to 600 0 C to approx.21 dpa and 1370 at. ppM He. PCA SA and 25% CW were not embrittled at 300 to 400 0 C. Grain boundary MC survives in PCA-B3 during HFIR irradiation at 500 0 C but dissolves at 600 0 C; it does not form in either SA or 25% CW PCA during similar irradiation. The grain boundary MC appears to play an important role in the helium embrittlement resistance of PCA-B3

  10. Atomic-scale investigations of grain boundary segregation in astrology with a three dimensional atom-probe

    Energy Technology Data Exchange (ETDEWEB)

    Blavette, D. [Rouen Univ., 76 - Mont-Saint-Aignan (France). Lab. de Microscopie Electronique]|[Institut Universitaire de France (France); Letellier, L. [Rouen Univ., 76 - Mont-Saint-Aignan (France). Lab. de Microscopie Electronique; Duval, P. [Rouen Univ., 76 - Mont-Saint-Aignan (France). Lab. de Microscopie Electronique; Guttmann, M. [Rouen Univ., 76 - Mont-Saint-Aignan (France). Lab. de Microscopie Electronique]|[Institut de Recherches de la Siderurgie Francaise (IRSID), 57 - Maizieres-les-Metz (France)

    1996-08-01

    Both conventional and 3D atom-probes were applied to the investigation of grain-boundary (GB) segregation phenomena in two-phase nickel base superalloys Astroloy. 3D images as provided by the tomographic atom-probe reveal the presence of a strong segregation of both boron and molybdenum at grain-boundaries. Slight carbon enrichment is also detected. Considerable chromium segregation is exhibited at {gamma}`-{gamma}` grain-boundaries. All these segregants are distributed in a continuous manner along the boundary over a width close to 0.5 nm. Experiments show that segregation occurs during cooling and more probably between 1000 C and 800 C. Boron and molybdenum GB enrichments are interpreted as due to an equilibrium type-segregation while chromium segregation is thought to be induced by {gamma}` precipitation at GB`s and stabilised by the presence of boron. No segregation of zirconium is detected. (orig.)

  11. Special grain boundaries in the nugget zone of friction stir welded AA6061-T6 under various welding parameters

    Energy Technology Data Exchange (ETDEWEB)

    Tao, Wang [Key Lab of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Yong, Zou, E-mail: yzou@sdu.edu.cn [Key Lab of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Xuemei, Liu [Key Lab of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Matsuda, Kenji [Department of Materials Science and Technology, Faculty of Engineering, University of Toyama, Toyama 930-8555 (Japan)

    2016-08-01

    The age hardenable AA6061-T6 plate was butt welded by friction stir welding. The total heat input, generated by friction between the tool and work piece and plastic deformation, results in a consumption of meta-stable phases in the nugget zone. Precipitation phenomena were closely related to the diffusion of the solute atoms. The existence of special grain boundaries like Σ1a and Σ3 will increase the difficulty in diffusion, which will improve the hardness in the nugget zone. Furthermore, the formation of Σ3 grain boundaries can result from an impingement of re-crystallized grains coming from texture components in twin relationship already. An appropriate strain level may benefit the development of the twin components with a similar intensity. The welding parameters have an effect on heat source mode and the strain level. Then, the type of dynamic re-crystallization and distribution of the special grain boundaries was altered by changing the parameters.

  12. Grain boundary and grain interior conduction in {gamma}'-Bi{sub 2}MoO{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Vera, C.M.C. [Laboratorio de Peliculas Delgadas, Facultad de Ingenieria, Universidad de Buenos Aires, Paseo Colon 850, 1063 Buenos Aires (Argentina)]. E-mail: cvera@fi.uba.ar; Aragon, R. [Laboratorio de Peliculas Delgadas, Facultad de Ingenieria, Universidad de Buenos Aires, Paseo Colon 850, 1063 Buenos Aires (Argentina); CINSO, CONICET, CITEFA, Lasalle 4397, Villa Martelli, Buenos Aires (Argentina)

    2005-07-25

    Impedance spectroscopy of fine grained (<10 {mu}m) {gamma}'-Bi{sub 2}MoO{sub 6} samples, in the frequency range of 0.1 Hz-250 kHz, relevant to sensor applications, up to 800 deg. C, has been used to characterize grain boundary and grain interior contributions to conduction. Above 500 deg. C, the grain boundary contribution is no longer rate limiting and conduction is dominated by the grain interior component. The corresponding activation energies are 0.98 eV for grain boundary and 0.73 eV for grain interior components. The weak dependence of conductivity on oxygen partial pressure below 500 deg. C can be attributed to electrode-electrolyte interface phenomena, whereas the robust response to ethanol is commensurate with changes in intrinsic ionic conductivity.

  13. Grain-size distributions and grain boundaries of chalcopyrite-type thin films

    International Nuclear Information System (INIS)

    Abou-Ras, D.; Schorr, S.; Schock, H.W.

    2007-01-01

    CuInSe 2 , CuGaSe 2 , Cu(In,Ga)Se 2 and CuInS 2 thin-film solar absorbers in completed solar cells were studied in cross section by means of electronbackscatter diffraction. From the data acquired, grain-size distributions were extracted, and also the most frequent grain boundaries were determined. The grain-size distributions of all chalcopyrite-type thin films studied can be described well by lognormal distribution functions. The most frequent grainboundary types in these thin films are 60 - left angle 221 right angle tet and 71 - left angle 110 right angle tet (near) Σ3 twin boundaries. These results can be related directly to the importance of {112} tet planes during the topotactical growth of chalcopyrite-type thin films. Based on energetic considerations, it is assumed that the most frequent twin boundaries exhibit a 180 - left angle 221 right angle tet constellation. (orig.)

  14. Electron-beam-induced current study of small-angle grain boundaries in multicrystalline silicon

    International Nuclear Information System (INIS)

    Chen, J.; Sekiguchi, T.; Xie, R.; Ahmet, P.; Chikyo, T.; Yang, D.; Ito, S.; Yin, F.

    2005-01-01

    Recombination activity of small-angle grain boundaries (SA GBs) in multicrystalline silicon (mc-Si) was studied by means of electron-beam-induced current (EBIC) technique. In the as-grown mc-Si, the EBIC contrasts of special Σ and random GBs were weak at both 300 and 100 K, whereas those of SA GBs were weak (<3%) at 300 K and strong (30-40%) at 100 K. In the contaminated mc-Si, SA GBs showed stronger EBIC contrast than Σ and R GBs at 300 K. It is indicated that SA GBs possess high density of shallow levels and are easily contaminated with Fe compared to other GBs

  15. Dislocation nucleation from symmetric tilt grain boundaries in body-centered cubic vanadium

    Science.gov (United States)

    Xu, Shuozhi; Su, Yanqing

    2018-05-01

    We perform molecular dynamics (MD) simulations with two interatomic potentials to study dislocation nucleation from six symmetric tilt grain boundaries (GB) using bicrystal models in body-centered cubic vanadium. The influences of the misorientation angle are explored in the context of activated slip systems, critical resolved shear stress (CRSS), and GB energy. It is found that for four GBs, the activated slip systems are not those with the highest Schmid factor, i.e., the Schmid law breaks down. For all misorientation angles, the bicrystal is associated with a lower CRSS than their single crystalline counterparts. Moreover, the GB energy decreases in compressive loading at the yield point with respect to the undeformed configuration, in contrast to tensile loading.

  16. Role of grain boundary nature and residual strain in controlling sensitisation of type 304 stainless steel

    International Nuclear Information System (INIS)

    Ahmedabadi, Parag M.; Kain, Vivekanand; Dangi, Bhupinder Kumar; Samajdar, I.

    2013-01-01

    Highlights: ► Low-level of residual strain improved resistance to sensitisation. ► High fraction of special boundaries did not always reduce sensitisation. ► Area attacked during the EPR test correlated well with degree of sensitisation. ► Volume loss during the EPR test also correlated well with degree of sensitisation. - Abstract: The effects of residual strain and grain boundary character distribution on sensitisation of type 304 stainless steel at 525 °C were evaluated using electrochemical potentiokinetic reactivation (EPR) technique. The results indicated that a very low level of residual strain and a high fraction of annealing twins significantly improved the resistance to sensitisation. Image analysis indicated that the fraction of area attacked during the EPR test correlated well with the EPR data. The volume loss, calculated using atomic force microscopic examinations, during the EPR tests also correlated well with the EPR results.

  17. AC Josephson effect in YBa2Cu3O7-δ bicrystal grain boundary junctions

    International Nuclear Information System (INIS)

    Fischer, G.M.; Andreev, A.V.; Divin, Y.Ya.; Freltoft, T.; Mygind, J.; Pedersen, N.F.; Shen Yueqiang; Vase, P.

    1994-01-01

    The ac Josephson effect in YBa 2 Cu 3 O 7-δ bicrystal grain boundary junctions was studied in the temperature range from 4K to 90K. Junctions with widths from 0.2 to 50 μm were made on SrTiO 3 bicrystal substrates by laser ablation and e-beam lithography. The linewidth of the Josephson oscillations is derived from the shape of the dc voltage response to low-intensity, f = 70 GHz radiation at voltages V ≅ (h/2e) f, assuming the RSJ model. The effect of the size on the Josephson behavior of this type of high-T c junctions was studied. Close to T c the linewidth of the Josephson oscillations was shown to be determined by thermal fluctuations. (orig.)

  18. Atomic structure of large angle grain boundaries determined by quantitative X-ray diffraction techniques

    International Nuclear Information System (INIS)

    Fitzsimmons, M.R.; Sass, S.L.

    1988-01-01

    Quantitative X-ray diffraction techniques have been used to determine the atomic structure of the Σ = 5 and 13 [001] twist boundaries in Au with a resolution of 0.09 Angstrom or better. The reciprocal lattices of these boundaries were mapped out using synchrotron radiation. The atomic structures were obtained by testing model structures against the intensity observations with a chi square analysis. The boundary structure were modeled using polyhedra, including octahedra, special configurations of tetrahedra and Archimedian anti-prisms, interwoven together by the boundary symmetry. The results of this work point to the possibility of obtaining general rules for grain boundary structure based on X-ray diffraction observations that give the atomic positions with high resolution

  19. Strong trapping and slow diffusion of helium in a tungsten grain boundary

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xin-Xin [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); School of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Niu, Liang-Liang, E-mail: nliangli@umich.edu [Department of Physics, Beihang University, Beijing 100191 (China); Department of Nuclear Engineering and Radiological Science, University of Michigan, Ann Arbor, MI 48109 (United States); Wang, Shaoqing [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China)

    2017-04-15

    We have investigated the segregation, trapping and diffusion of He in a ∑3<110>{111} W grain boundary (GB) using combined techniques of ab initio and classical atomistic simulations. We show that, with an average segregation energy of −3.20 eV, the strong He trapping can be attributed to a GB interstitial trapping or a vacancy trapping mechanism, while an average energy barrier of 1.97 eV leads to a slow diffusion of He in the GB plane. We further reveal by molecular dynamics simulations that the He diffusion will be dictated by GB migration through the motion of GB disconnections. Interestingly, we also observe a He-induced GB structural transition in classical simulations. The present work suggests that the GB does not provide fast transport channel for He, providing useful reference for the possible application of polycrystalline W under He irradiation in advanced nuclear fusion reactors.

  20. Micromagnetic simulation of the influence of grain boundary on cerium substituted Nd-Fe-B magnets

    Directory of Open Access Journals (Sweden)

    D. Liu

    2017-05-01

    Full Text Available A three-dimensional finite element model was performed to study the magnetization reversal of (CexNd1-x2Fe14B nanocomposite permanent magnets. The influences of volume fraction, width and performance parameters of the grain boundary (GB composition on the coercivity were analyzed by the method of micromagnetic simulation. The calculation results indicate that the structure and chemistry of GB phase play important roles in Nd2Fe14B-based magnets. An abnormal increase in the value of coercivity is found to be connected with the GB phase, approximately when the percentage of doped cerium is between 20% and 30%. While the coercivity decreases directly with the increase in cerium content instead of being abnormal when there is no GB phase in magnets at all or the value of magnetocrystalline anisotropy or exchange integral is too large.

  1. Separate measurement of local diffusion coefficients in grain boundaries and in adjacent regions

    International Nuclear Information System (INIS)

    Klotsman, S.M.; Kajgorodov, V.N.

    1994-01-01

    A new measuring technique is presented that allows one separate determination of grain boundary width and local diffusion coefficients. With the use of the technique presented phenomenological description is accompished for time and temperature dependences of relative and absolute level populations in a zone of preferential intercrystalline diffusion. Local diffusion coefficients obtained for the upper temperature limit of applicability of the technique proposed are in a good agreement with values calculated form coordinate distribution of atoic probes. Local diffusion coefficients determined at lower temperatures essentially differ from those calculated assuming that suction coefficient is equal to a coefficient of volume diffusion. Experimental dta are given for diffusion parameters in Ag, Pd and W polycrystals. 16 refs., 3 figs., 2 tabs

  2. Multiscale Modeling of Grain Boundaries in ZrB2: Structure, Energetics, and Thermal Resistance

    Science.gov (United States)

    Lawson, John W.; Daw, Murray S.; Squire, Thomas H.; Bauschlicher, Charles W., Jr.

    2012-01-01

    A combination of ab initio, atomistic and finite element methods (FEM) were used to investigate the structures, energetics and lattice thermal conductance of grain boundaries for the ultra high temperature ceramic ZrB2. Atomic models of idealized boundaries were relaxed using density functional theory. Information about bonding across the interfaces was determined from the electron localization function. The Kapitza conductance of larger scale versions of the boundary models were computed using non-equilibrium molecular dynamics. The interfacial thermal parameters together with single crystal thermal conductivities were used as parameters in microstructural computations. FEM meshes were constructed on top of microstructural images. From these computations, the effective thermal conductivity of the polycrystalline structure was determined.

  3. Grain boundary segregation in neutron-irradiated 304 stainless steel studied by atom probe tomography

    Energy Technology Data Exchange (ETDEWEB)

    Toyama, T., E-mail: ttoyama@imr.tohoku.ac.jp [International Research Center for Nuclear Materials Science, Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Nozawa, Y. [International Research Center for Nuclear Materials Science, Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Van Renterghem, W. [SCK Bullet CEN, Nuclear Materials Science Institute, Boeretang 200, 2400 Mol (Belgium); Matsukawa, Y.; Hatakeyama, M.; Nagai, Y. [International Research Center for Nuclear Materials Science, Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Al Mazouzi, A. [EDF R and D, Avenue des Renardieres Ecuelles, 77818 Moret sur Loing Cedex (France); Van Dyck, S. [SCK Bullet CEN, Nuclear Materials Science Institute, Boeretang 200, 2400 Mol (Belgium)

    2012-06-15

    Radiation-induced segregation (RIS) of solute atoms at a grain boundary (GB) in 304 stainless steel (SS), neutron-irradiated to a dose of 24 dpa at 300 Degree-Sign C in the fuel wrapper plates of a commercial pressurized water reactor, was investigated using laser-assisted atom probe tomography (APT). Ni, Si, and P enrichment and Cr and Fe depletion at the GB were evident. The full-width at half-maximum of the RIS region was {approx}3 nm for the concentration profile peaks of Ni and Si. The atomic percentages of Ni, Si, and Cr at the GB were {approx}19%, {approx}7%, and {approx}14%, respectively, in agreement with previously-reported values for neutron-irradiated SS. A high number density of intra-granular Ni-Si rich precipitates formed in the matrix. A precipitate-denuded zone with a width of {approx}10 nm appeared on both sides of the GB.

  4. Grain boundary composition and irradiation-assisted stress corrosion cracking resistance in Type 348 stainless steel

    International Nuclear Information System (INIS)

    Jacobs, A.J.; Wozadlo, G.P.; Nakata, K.

    1994-01-01

    Scanning transmission electron microscopy (STEM) analyses, in-reactor swelling mandrel tests, and laboratory constant extension rate tensile (CERT) tests were conducted on nine custom type 348 (UNS S34800) stainless steel (SS) alloys in an attempt to correlate grain boundary composition with irradiation-assisted stress corrosion cracking (IASCC) resistance. Phosphorus (P) enrichment showed the best correlation with in-reactor test results, and chromium (Cr) depletion showed the best correlation with laboratory results. Silicon (Si) and P enrichment were found to depend quantitatively on the bulk concentrations of these elements. The amount of Cr depletion seemed dependent at least partially on the amounts of Si and/or P enrichment. Si and P enrichment and Cr depletion were suppressed by higher carbon (C) contents, such as that present in commercial-purity type 348 SS

  5. Computer generated structures of grain boundaries in Li2-type ordered alloys

    International Nuclear Information System (INIS)

    DeHosson, J.Th.M.; Pestman, B.J.; Schapink, F.W.; Tichelaar, F.D.

    1988-01-01

    In recent years, the influence of the establishment of long-range order in cubic alloys on the structure of grain boundaries in Li 2 alloys has been considered. Thus, for example, for the Σ = 5 (310) tilt boundary the various possible structures have been investigated that are generated upon ordering, starting from plausible structures in the disordered state. However, apart from some rough energy estimates based upon nearest neighbor interactions, no reliable energy calculations have been performed of these different possible structures. In this paper, computer calculations based upon interatomic pair potentials constructed in such a way that the Li 2 structure is stable with respect to disordering, are reported for the Σ = 5 (310) boundary. The relative stability of various possible structures, with associated different boundary compositions, has been investigated

  6. On Techniques to Characterize and Correlate Grain Size, Grain Boundary Orientation and the Strength of the SiC Layer of TRISO Coated Particles: A Preliminary Study

    Energy Technology Data Exchange (ETDEWEB)

    I.J.van Rooyen; J.L. Dunzik Gougar; T. Trowbridge; Philip M van Rooyen

    2012-10-01

    The mechanical properties of the silicon carbide (SiC) layer of the TRi-ISOtropic (TRISO) coated particle (CP) for high temperature gas reactors (HTGR) are performance parameters that have not yet been standardized by the international HTR community. Presented in this paper are the results of characterizing coated particles to reveal the effect of annealing temperature (1000 to 2100°C) on the strength and grain size of unirradiated coated particles. This work was further expanded to include possible relationships between the grain size and strength values. The comparative results of two strength measurement techniques and grain size measured by the Lineal intercept method are included. Preliminary grain boundary characterization results determined by electron backscatter diffraction (EBSD) are included. These results are also important for future fission product transport studies, as grain boundary diffusion is identified as a possible mechanism by which 110mAg, one of the fission activation products, might be released through intact SiC layers. Temperature is a parameter known to influence the grain size of SiC and therefore it is important to investigate the effect of high temperature annealing on the SiC grain size. Recommendations and future work will also be briefly discussed.

  7. High coercivity in rare-earth lean nanocomposite magnets by grain boundary infiltration

    Energy Technology Data Exchange (ETDEWEB)

    Madugundo, Rajasekhar, E-mail: mraja@udel.edu [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Salazar-Jaramillo, Daniel [BCMaterials, Bizkaia Science and Technology Park, E-48160 Derio (Spain); Manuel Barandiaran, Jose [BCMaterials, Bizkaia Science and Technology Park, E-48160 Derio (Spain); Department of Electricity & Electronics, University of the Basque Country (UPV/EHU), E-48080 Bilbao (Spain); Hadjipanayis, George C., E-mail: hadji@udel.edu [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States)

    2016-02-15

    A significant enhancement in coercivity was achieved by grain boundary modification through low temperature infiltration of Pr{sub 75}(Cu{sub 0.25}Co{sub 0.75}){sub 25} eutectic alloy in rare-earth lean (Pr/Nd)–Fe–B/α-Fe nanocomposite magnets. The infiltration procedure was carried out on ribbons and hot-deformed magnets at 600–650 °C for different time durations. In Nd{sub 2}Fe{sub 14}B/α-Fe ribbons, the coercivity increased from 5.3 to 23.8 kOe on infiltration for 4 h. The Pr{sub 2}Fe{sub 14}B/α-Fe hot-deformed magnet shows an increase in coercivity from 5.4 to 22 kOe on infiltration for 6 h. The increase in the coercivity comes at the expense of remnant magnetization. X-ray diffraction studies confirm the presence of both the hard Nd{sub 2}Fe{sub 14}B and soft α-Fe phases. A decrease in the soft α-Fe phase content was observed after infiltration. - Highlights: • Enhancement in coercivity was achieved by grain boundary modification. • Coercivity increased from 5.3 to 23.8 kOe in Nd{sub 2}Fe{sub 14}B/α-Fe on infiltration. • Pr{sub 2}Fe{sub 14}B/α-Fe deformed magnet shows an increase in coercivity from 5.4 to 22 kOe. • The increase in the coercivity comes at the expense of remnant magnetization. • A decrease in the soft α-Fe phase content was observed after infiltration.

  8. Oxygen Permeability and Grain-Boundary Diffusion Applied to Alumina Scales

    Science.gov (United States)

    Smialek, James L.; Jacobson, Nathan S.; Gleeson, Brian; Hovis, David B.; Heuer, Arthur H.

    2013-01-01

    High-temperature oxygen permeability measurements had determined grain-boundary diffusivities (deltaD(sub gb)) in bulk polycrystalline alumina (Wada, Matsudaira, and Kitaoka). They predict that oxygen deltaD(sub gb,O) varies with oxygen pressure as P(O2)(sup -1/6) at low pressure whereas aluminum deltaD(sub gb),Al varies with P(O2)(sup +3/16) at high pressure. These relations were used to evaluate alumina scale growth in terms of diffusivity and grain size. A modified Wagner treatment for dominant inward oxygen growth produces the concise solution: ?(sub i) = k(sub p,i)×G(sub i) = 12 deltaD(sub gb,O,int), where ?(sub i) is a constant and k(sub p,i) and G(sub i) refer to instantaneous values of the scale parabolic growth constant and grain size, respectively. A commercial FeCrAl(Zr) alloy was oxidized at 1100 to 1400 degC to determine k(sub p,i), interfacial grain size, ?, and thus deltaD(sub gb,O,int). The deltaD(sub gb,O,int) values predicted from oxidation at (375 kJ/mole) were about 20 times less than those obtained above (at 298 kJ/mole), but closer than extrapolations from high-temperature bulk measurements. The experimental oxidation results agree with similar FeCrAl(X) studies, especially where both k(sub p,i) and G(sub i) were characterized. This complete approach accounts for temperature-sensitive oxidation effects of grain enlargement, equilibrium interface pressure variation, and grain-boundary diffusivity.

  9. Thermodynamic effect of elastic stress on grain boundary segregation of phosphorus in a low alloy steel

    International Nuclear Information System (INIS)

    Zheng, Lei; Lejček, Pavel; Song, Shenhua; Schmitz, Guido; Meng, Ye

    2015-01-01

    Grain boundary (GB) segregation of P in 2.25Cr1Mo steel induced by elastic stress shows that the P equilibrium concentration, after reaching the non-equilibrium concentration maximum at critical time, returns to its initial thermal equilibrium level. This finding confirms the interesting phenomenon that the effect of elastic stress on GB segregation of P is significant in kinetics while slight in thermodynamics. Through extending the “pressure” in classical theory of chemical potential to the “elastic stress”, the thermodynamic effect of elastic stress on GB segregation is studied, and the relationship between elastic stress and segregation Gibbs energy is formulated. The formulas reveal that the difference in the segregation Gibbs energy between the elastically-stressed and non-stressed states depends on the excess molar volume of GB segregation and the magnitude of elastic stress. Model calculations in segregation Gibbs energy confirm that the effect of elastic stress on the thermodynamics of equilibrium GB segregation is slight, and the theoretical analyses considerably agree with the experimental results. The confirmation indicates that the nature of the thermodynamic effect is well captured. - Highlights: • GB segregation of P after stress aging returns to its initial thermal equilibrium level. • Relationship between elastic stress and segregation energy is formulated. • Thermodynamic effect relies on excess molar volume and magnitude of elastic stress. • Effect of elastic stress on Gibbs energy of GB segregation is estimated to be slight. • Complete theory of the effect of elastic stress on grain boundary segregation is setup

  10. Grain boundary defects initiation at the outer surface of dissimilar welds: corrosion mechanism studies

    International Nuclear Information System (INIS)

    De Bouvier, O.; Yrieix, B.

    1995-11-01

    Dissimilar welds located on the primary coolant system of the French PWR I plants exhibit grain boundary defects in the true austenitic zones of the first buttering layer. If grain boundaries reach the interface, they can extend to the martensitic band. Those defects are filled with compact oxides. In addition, the ferritic base metal presents some pits along the interface. Nowadays, three mechanisms are proposed to explain the initiation of those defects: stress corrosion cracking, intergranular corrosion and high temperature intergranular oxidation. This paper is dealing with the study of the mechanisms involved in the corrosion phenomenon. Intergranular corrosion tests performed on different materials show that only the first buttering layer, even with some δ ferrite, is sensitized. The results of stress corrosion cracking tests in water solutions show that intergranular cracking is possible on a bulk material representative of the first buttering layer. It is unlikely on actual dissimilar welds where the ferritic base metal protects the first austenitic layer by galvanic coupling. Therefore, the stress corrosion cracking assumption cannot explain the initiation of the defects in aqueous environment. The results of the investigations and of the corrosion studies led to the conclusion that the atmosphere could be the only possible aggressive environment. This conclusion is based on natural atmospheric exposure and accelerated corrosion tests carried out with SO 2 additions in controlled atmosphere. They both induce a severe intergranular corrosion on true sensitized austenitic materials. This corrosion studies cannot conclude definitively on the causes of the defect initiation on field, but they show that the atmospheric corrosion could produce intergranular attacks in the pure austenitic zones of the first buttering layer of the dissimilar welds and that this corrosion is stress assisted. (author). 1 ref., 6 figs., 4 tabs

  11. Synthesis and Properties of Water-Soluble Blue-Emitting Mn-Alloyed CdTe Quantum Dots

    Science.gov (United States)

    Tynkevych, Olena; Karavan, Volodymyr; Vorona, Igor; Filonenko, Svitlana; Khalavka, Yuriy

    2018-05-01

    In this work, we prepared CdTe quantum dots, and series of Cd1-xMnxTe-alloyed quantum dots with narrow size distribution by an ion-exchange reaction in water solution. We found that the photoluminescence peaks are shifted to higher energies with the increasing Mn2+ content. So far, this is the first report of blue-emitting CdTe-based quantum dots. By means of cyclic voltammetry, we detected features of electrochemical activity of manganese energy levels formed inside the Cd1-xMnxTe-alloyed quantum dot band gap. This allowed us to estimate their energy position. We also demonstrate paramagnetic behavior for Cd1-xMnxTe-alloyed quantum dots which confirmed the successful ion-exchange reaction.

  12. Synthesis and Properties of Water-Soluble Blue-Emitting Mn-Alloyed CdTe Quantum Dots.

    Science.gov (United States)

    Tynkevych, Olena; Karavan, Volodymyr; Vorona, Igor; Filonenko, Svitlana; Khalavka, Yuriy

    2018-05-02

    In this work, we prepared CdTe quantum dots, and series of Cd 1-x Mn x Te-alloyed quantum dots with narrow size distribution by an ion-exchange reaction in water solution. We found that the photoluminescence peaks are shifted to higher energies with the increasing Mn 2+ content. So far, this is the first report of blue-emitting CdTe-based quantum dots. By means of cyclic voltammetry, we detected features of electrochemical activity of manganese energy levels formed inside the Cd 1-x Mn x Te-alloyed quantum dot band gap. This allowed us to estimate their energy position. We also demonstrate paramagnetic behavior for Cd 1-x Mn x Te-alloyed quantum dots which confirmed the successful ion-exchange reaction.

  13. First-principles investigation into the effect of Cr on the segregation of multi-H at the Fe Σ3 (1 1 1) grain boundary

    Energy Technology Data Exchange (ETDEWEB)

    He, Bingling; Xiao, Wei; Hao, Wei [School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083 (China); Tian, Zhixue, E-mail: tian@cp.prec.eng.osaka-u.ac.jp [Division of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, 2-1, Yamada-oka, Suita, Osaka 565-0871 (Japan)

    2013-10-15

    First-principles calculations were carried out to investigate the effect of Cr on segregation of multiple H atoms in the Σ3 (1 1 1) grain boundary in bcc Fe. In the absence of Cr, four H atoms can be trapped at the interstitial site of the Fe grain boundary (areal density: 28 nm{sup −2}), and no H{sub 2} molecules are formed. The presence of Cr, however, suppresses the segregation tendency of H and only two H atoms can be trapped at this grain boundary. Although the volume expansion associated with the segregation of Cr to the grain boundary promotes H segregation, such a booting effect is unable to remedy the repulsion of H resulted from charge density increase in the grain boundary core. As a consequence, Cr mitigates H aggregation at the Σ3 (1 1 1) grain boundary in bcc Fe.

  14. Effect of residual stress and hardening on grain boundary sliding in welds of low-carbon stainless steels with surface machining

    International Nuclear Information System (INIS)

    Mori, Hiroaki; Mochizuki, Masahito; Nishimoto, Kazutoshi; Katsuyama, Jinya

    2007-01-01

    To clarify the effects of residual stress and hardening on intergranular stress corrosion cracking (IGSCC) behavior in welds of low-carbon austenitic stainless steels with surface machining, residual stress and hardness were evaluated by 3-dimentional thermo elastic-plastic analysis and grain boundary sliding behavior was examined using a constant strain rate tensile test. It was revealed that grain boundary sliding occurred in the material at 561K by the tensile test with the numerically simulated tensile residual stress due to welding and surface machining. In addition, it was clarified that the grain boundary energy is raised by the grain boundary sliding. On the basis of these results, it was concluded that the cause of IGSCC in the welds of low-carbon austenitic stainless steel with surface hardening is the increase in grain boundary energy due to grain boundary sliding accelerated by residual stress of multi pass welding and surface hardening. (author)

  15. Effect of residual stress and hardening on grain boundary sliding in welds of low-carbon stainless steels with surface machining

    International Nuclear Information System (INIS)

    Mori, Hiroaki; Mochizuki, Masahito; Nishimoto, Kazutoshi; Katsuyama, Jinya

    2008-01-01

    To clarify the effects of residual stress and hardening on intergranular stress corrosion cracking (IGSCC) behavior in welds of low-carbon austenitic stainless steels with surface machining, residual stress and hardness were evaluated by 3-dimentional thermo elastic-plastic analysis and grain boundary sliding behavior was examined using a constant strain rate tensile test. It was revealed that grain boundary sliding occurred in the material at 561K by the tensile test with the numerically simulated tensile residual stress due to multi-pass welding and surface machining. In addition, it was clarified that the grain boundary energy is raised by the grain boundary sliding. On the basis of these results, it was concluded that the cause of IGSCC in the welds of low-carbon austenitic stainless steel with surface hardening is the increase in grain boundary energy due to grain boundary sliding induced by residual stress of multi pass welding and surface hardening. (author)

  16. Binding energetics of substitutional and interstitial helium and di-helium defects with grain boundary structure in α-Fe

    Energy Technology Data Exchange (ETDEWEB)

    Tschopp, M. A., E-mail: mark.tschopp@gatech.edu [Dynamic Research Corporation, (on site at) U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States); Center for Advanced Vehicular Systems, Mississippi State University, Starkville, Mississippi 39762 (United States); Gao, F.; Yang, L. [Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Solanki, K. N. [Arizona State University, School for Engineering of Matter, Transport and Energy, Tempe, Arizona 85287 (United States)

    2014-01-21

    The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC α-Fe were explored. Ten different low Σ grain boundaries from the 〈100〉 and 〈110〉 symmetric tilt grain boundary systems were used. In this work, we then calculated formation/binding energies for 1–2 He atoms in the substitutional and interstitial sites (HeV, He{sub 2}V, HeInt, He{sub 2}Int) at all potential grain boundary sites within 15 Å of the boundary (52 826 simulations total). The present results provide detailed information about the interaction energies and length scales of 1–2 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. For instance, the Σ3(112) twin boundary in BCC Fe possesses a much smaller binding energy than other boundaries, which corresponds in long time dynamics simulations to the ability of an interstitial He defect to break away from the boundary in simulations on the order of nanoseconds. Additionally, positive correlations between the calculated formation/binding energies of the He defects (R > 0.9) asserts that the local environment surrounding each site strongly influences the He defect energies and that highly accurate quantum mechanics calculations of lower order defects may be an adequate predictor of higher order defects. Various metrics to quantify or classify the local environment were compared with the He defect binding energies. The present work shows that the binding and formation energies for He defects are important for understanding the physics of He diffusion and trapping by grain boundaries, which can be important for modeling He interactions in polycrystalline steels.

  17. Binding energetics of substitutional and interstitial helium and di-helium defects with grain boundary structure in α-Fe

    International Nuclear Information System (INIS)

    Tschopp, M. A.; Gao, F.; Yang, L.; Solanki, K. N.

    2014-01-01

    The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC α-Fe were explored. Ten different low Σ grain boundaries from the 〈100〉 and 〈110〉 symmetric tilt grain boundary systems were used. In this work, we then calculated formation/binding energies for 1–2 He atoms in the substitutional and interstitial sites (HeV, He 2 V, HeInt, He 2 Int) at all potential grain boundary sites within 15 Å of the boundary (52 826 simulations total). The present results provide detailed information about the interaction energies and length scales of 1–2 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. For instance, the Σ3(112) twin boundary in BCC Fe possesses a much smaller binding energy than other boundaries, which corresponds in long time dynamics simulations to the ability of an interstitial He defect to break away from the boundary in simulations on the order of nanoseconds. Additionally, positive correlations between the calculated formation/binding energies of the He defects (R > 0.9) asserts that the local environment surrounding each site strongly influences the He defect energies and that highly accurate quantum mechanics calculations of lower order defects may be an adequate predictor of higher order defects. Various metrics to quantify or classify the local environment were compared with the He defect binding energies. The present work shows that the binding and formation energies for He defects are important for understanding the physics of He diffusion and trapping by grain boundaries, which can be important for modeling He interactions in polycrystalline steels

  18. Evidence of preferential diffusion and segregation of impurities at grain boundaries in very pure niobium used for radiofrequency cavities

    International Nuclear Information System (INIS)

    Antoine, C.; Bonin, B.; Safa, H.; Berthier, B.; Tessier, E.; Trocelier, P.; Chevarier, A.; Chevarier, N.; Roux, B.

    1996-04-01

    In order to overcome dissipation due to impurity segregation at grain boundary, niobium cavities are submitted to a purification annealing (1300 deg C ± 200 deg C under vacuum) during which titanium is evaporated onto the Nb surface. The resulting titanium layer acts as a solid state getter reacting with light impurities (H, C, N, O), thereby removing these impurities from the bulk of the niobium. Evidence of preferential titanium diffusion and segregation at grain boundaries has been studied using PIXE analysis induced by proton microbeam. (author)

  19. Deformation effects on the development of grain boundary chronium depletion (sensitization) in type 316 austenitic stainless steels

    International Nuclear Information System (INIS)

    Atteridge, D.G.; Wood, W.E.; Advani, A.H.; Bruemmer, S.M.

    1990-01-01

    Deformation induces an acceleration in the kinetics and reduction in the thermodynamic barrier to carbide precipitation and grain boundary chromium depletion (GBCD) development of a high carbon Type 316 stainless steel (SS). This was observed in a study on strain effects on GBCD (or sensitization) development in the range of 575 degree C to 775 degree C. Grain boundary chromium depletion behavior of SS was examined using the indirect electrochemical potentiokinetic reactivation (EPR) test and supported by studies on carbide precipitation using transmission electron microscopy (TEM). 99 refs., 84 figs., 9 tabs

  20. Orientation dependence of grain-boundary energy in metals in the view of a pseudoheterophase dislocation core model

    International Nuclear Information System (INIS)

    Missol, W.

    1976-01-01

    A new dislocation model for symmetric tilt grain boundaries was developed as a basis for deriving the quantitative dependence of grain-boundary energy upon misorientation angle in the form of an expression similar to that given by Read and Shockley [Phys. Rev. 78: 275(1950)]. The range of applicability of this equation was extended to over 20 degrees. A comparison of theory and experiment was made for Bi, Ag, Cu, and Fe--Si 3 percent in the teen-degree range of misorientation angles and for Au, α-Fe, Mo, and W in the high-angle range