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Sample records for cdte grain-boundary properties

  1. 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.

  2. First principles modeling of grain boundaries in CdTe

    Science.gov (United States)

    Chan, Maria K. Y.; Sen, Fatih; Buurma, Christopher; Paulauskas, Tadas; Sun, Ce; Kim, Moon; Klie, Robert

    The role of extended defects is of significant interest for semiconductors, especially photovoltaics since energy conversion efficiencies are often affected by such defects. In particular, grain boundaries in CdTe photovoltaics are enigmatic since the achievable efficiencies of CdTe photovoltaics are higher in polycrystalline devices as compared to single crystalline devices. Yet, despite recent advances, the efficiency of poly-CdTe devices are still substantially below the theoretical maximum. We carry out an atomistic-level study using Scanning Transmission Electron Microscopy (STEM), together with first principles density functional theory (DFT) modeling, in order to understand the properties of specific bicrystals, i.e. artificial grain boundaries, constructed using wafer bonding. We discuss examples of bicrystals, including some involving large scale DFT calculations, and trends in defect and electronic properties. This work was funded by DOE SunShot BRIDGE program.

  3. Photoluminescence Imaging of Large-Grain CdTe for Grain Boundary Characterization

    Energy Technology Data Exchange (ETDEWEB)

    Johnston, Steve; Allende Motz, Alyssa; Reese, Matthew O.; Burst, James M.; Metzger, Wyatt K.

    2015-06-14

    In this work, we use photoluminescence (PL) imaging to characterize CdTe grain boundary recombination. We use a silicon megapixel camera and green (532 nm) laser diodes for excitation. A microscope objective lens system is used for high spatial resolution and a field of view down to 190 um x 190 um. PL images of large-grain (5 to 50 um) CdTe samples show grain boundary and grain interior features that vary with processing conditions. PL images of samples in the as-deposited state show distinct dark grain boundaries that suggest high excess carrier recombination. A CdCl2 treatment leads to PL images with very little distinction at the grain boundaries, which illustrates the grain boundary passivation properties. Other process conditions are also shown, along with comparisons of PL images to high spatial resolution time-resolved PL carrier lifetime maps.

  4. Direct observation of electrical properties of grain boundaries in sputter-deposited CdTe using scan-probe microwave reflectivity based capacitance measurements

    Science.gov (United States)

    Tuteja, Mohit; Koirala, Prakash; MacLaren, Scott; Collins, Robert; Rockett, Angus

    2015-10-01

    Polycrystalline CdTe in 12% efficient solar cells has been studied using scanning microwave impedance microscopy (sMIM). The CdS/CdTe junctions were grown on transparent-conducting-oxide-coated soda lime glass using rf sputter deposition. sMIM based capacitance measurements were performed on the exposed surface of CdCl2 treated CdTe adjacent to thermal-evaporation-deposited Cu/Au back contacts. The sMIM instrument was operated at ˜3 GHz, and capacitance measurements were performed as a function of ac and dc voltage biases applied to the tip, with and without sample illumination. Although dc capacitance measurements are affected by sample topography, the differential capacitance measurement was shown to be topography independent. It was found that the grain boundaries exhibit a depleted carrier concentration as compared to the grain bulk. This depletion effect is enhanced under photo-generated carrier separation or under sufficiently large probe tip biases opposite to the majority carrier charge.

  5. Grain boundaries in CdTe thin film solar cells: a review

    Science.gov (United States)

    Major, Jonathan D.

    2016-09-01

    The current state of knowledge on the impact of grain boundaries in CdTe solar cells is reviewed with emphasis being placed on working cell structures. The role of the chemical composition of grain boundaries as well as growth processes are discussed, along with characterisation techniques such as electron beam induced current and cathodoluminescence, which are capable of extracting information on a level of resolution comparable to the size of the grain boundaries. Work which attempts to relate grain boundaries to device efficiency is also assessed and gaps in the current knowledge are highlighted.

  6. Melt growth of CdTe crystals and transmission electron microscopic investigations of their grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Sabinina, I.V.; Gutakovski, A.K.; Milenov, T.I.; Lyakh, N.N.; Sidorov, Y.G.; Gospodinov, M.M. (Inst. of Semiconductor Physics, Academy of Sciences of the USSR (Siberian Branch), Novosibirsk (USSR) Inst. of Solid State Physics, Bulgarian Academy of Sciences, Sofia (Bulgaria))

    1991-01-01

    Transmission electron microscopy investigations are carried out on CdTe crystals grown in quartz ampoules in a temperature region (1020-1091degC) near to the melting point of 1092degC, by travelling heater method in quasi-closed and in sealed (at 0.135 Pa) volume, and by the Bridgman method from nearly stoichiometric melts. An original method for preparation of CdTe thin foil is reported. Two types of grain boundaries are observed: high-angle misoriented grain boundaries (more than ten degrees misorientation between adjacent grains) and low-angle misoriented grain boundaries (less than one degree misorientation between adjacent sub-grain). Both dislocations with Burgers vector b=a/6<112> and b=a/2<110> are present. (orig.).

  7. Grain-boundary-enhanced carrier collection in CdTe solar cells.

    Science.gov (United States)

    Li, Chen; Wu, Yelong; Poplawsky, Jonathan; Pennycook, Timothy J; Paudel, Naba; Yin, Wanjian; Haigh, Sarah J; Oxley, Mark P; Lupini, Andrew R; Al-Jassim, Mowafak; Pennycook, Stephen J; Yan, Yanfa

    2014-04-18

    When CdTe solar cells are doped with Cl, the grain boundaries no longer act as recombination centers but actively contribute to carrier collection efficiency. The physical origin of this remarkable effect has been determined through a combination of aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, and first-principles theory. Cl substitutes for a large proportion of the Te atoms within a few unit cells of the grain boundaries. Density functional calculations reveal the mechanism, and further indicate the grain boundaries are inverted to n type, establishing local p-n junctions which assist electron-hole pair separation. The mechanism is electrostatic, and hence independent of the geometry of the boundary, thereby explaining the universally high collection efficiency of Cl-doped CdTe solar cells. PMID:24785058

  8. Self-passivation rule and structure of CdTe Σ3 (112) grain boundaries

    Science.gov (United States)

    Liu, Cheng-yan; Zhang, Yue-yu; Hou, Yu-sheng; Chen, Shi-you; Xiang, Hong-jun; Gong, Xin-gao

    2016-05-01

    The theoretical study of grain boundaries (GBs) in polycrystalline semiconductors is currently stalemated by their complicated nature, which is difficult to extract from any direct experimental characterization. Usually, coincidence-site-lattice models are constructed simply by aligning two symmetric planes ignoring various possible reconstructions. Here, we propose a general self-passivation rule to determine the low-energy GB reconstruction and find new configurations for the CdTe Σ3 (112) GBs. First-principles calculations show that it has lower formation energies than the prototype GBs adopted widely in previous studies. Surprisingly, the reconstructed GBs show self-passivated electronic properties without deep-level states in the band gap. Based on the reconstructed configurations, we revisited the influence of CdC l2 post-treatment on the CdTe GBs and found that the addition of both Cd and Cl atoms in the GB improves the photovoltaic properties by promoting self-passivation and inducing n -type levels, respectively. The present study provides a new route for further studies of GBs in covalent polycrystalline semiconductors and highlights that previous studies on the GBs of multinary semiconductors, which are based on the unreconstructed prototype GB models, should be revisited.

  9. A Computational Investigation of Random Angle Grain Boundaries for CdTe Solar Cells

    Science.gov (United States)

    Buurma, Christopher; Chan, Maria; Klie, Robert; Sivananthan, Sivalingam; DOE Bridge Collaboration

    2015-03-01

    Grain boundaries (GB) in poly-CdTe solar cells play an important role in species diffusion, segregation, defect formation, and carrier recombination. Many studies on GBs in CdTe focus on either entire grain-boundary networks found in complete poly-CdTe devices, those exhibiting high symmetry such as the coincident site lattice (CSL) or symmetric tilt or twist, or on very small scale Scanning-Tunneling Electron Microscopse (STEM) viewable interfaces and dislocations. The topic of this talk is a comprehensive survey of the grain boundary parameter space regardless of the degree of symmetry found and whether the STEM channeling condition is satisfied. Our survey encompasses both near-CSL or vicinal grain boundaries decorated with nearby dislocations, as well as mixed tilt and twist interfaces with all possible symmetrically inequivalent grain boundary planes. Atomistic calculations using a Stillinger-Weber potential will be presented on a large representative sample of random-angle GBs. Trends in interfacial energies and atomistic structures as a function of tilt/twist/displacement parameters will be investigated. First principles density functional theory (DFT) calculations will be performed on a subset of these GBs to reveal their electronic structures and their implications towards PV performance. DoE Sunshot program contract DOE DEEE005956. Use of the Center for Nanoscale Materials was supported by the USDoE, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.

  10. Influence of Grain Boundary Properties and Orientation on Void Nucleation

    Energy Technology Data Exchange (ETDEWEB)

    Fensin, Saryu Jindal [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Center for Integrated Nanotechnologies (CINT)

    2016-03-01

    For ductile metals, dynamic fracture during shock loading is thought to occur through void nucleation, growth, and then coalescence that leads to material failure. Particularly for high purity metals, it has been observed by numerous investigators that, under incipient spall conditions, voids appear to heterogeneously nucleate at some grain boundaries, but not others. Several factors can affect the void nucleation stress at a grain boundary, such as grain boundary structure, orientation with respect to the loading direction, energy and excess volume, in addition to its interactions with dislocations. In this work, we focus on the influence of loading direction with respect to the grain boundary plane and grain boundary properties such as energy and excess volume on the stress required for void nucleation of a grain boundary, in copper from moleculardynamics simulations. Flyer plate simulations were carried out for four boundary types with different energies and excess volumes. These boundaries were chosen as model systems to represent various boundaries observed in “real” materials. Simulations indicate that there is no direct correlation between the void nucleation stress at a boundary and either its energy and excess volume. This result suggests that average properties of grain boundaries alone are not sufficient indicators of the spall strength of a boundary and perhaps local boundary properties need to be taken into account in order to predict its susceptibility to void nucleation for broad ranges of materials. We also present both experimental and simulation results corresponding to the affect of orientation on void nucleation.

  11. Explanation of red spectral shifts at CdTe grain boundaries

    Science.gov (United States)

    Moseley, John

    The best research-cell efficiencies for CdTe thin-film solar cells have recently increased from 17.3% to 20.4%. Despite these impressive recent gains, many improvements in device technology are necessary to reach the detailed-balance efficiency limit for CdTe-based (single-junction, non-concentrator) solar cells of ~32%. Improvements will increasingly rely on knowledge of the fundamental relationships between processing, electrical properties of defects, and device performance. In this study, scanning electron microscope (SEM)-based cathodoluminescence (CL) spectrum imaging was used to examine these fundamental relationships. In CL spectrum imaging we collect a spectrum per pixel in a 256 x 256 pixel SEM image by synchronizing a cryogenic silicon charge-coupled device with the electron-beam positioning. High spatial resolution photon energy maps obtained with this technique can reveal intricate luminescence phenomena that are not apparent in spectroscopic data. CL spectrum imaging was performed at T= 25 K on the back surface of CSS-deposited CdTe thin-films in a CdTe/CdS/SnO_2/glass configuration without back contacting. Both as-deposited and CdCl2 vapor-treated samples were analyzed. Luminescence emission is detected (bands) at ~1.32 eV and ~1.50 eV, which are consistent with Z- and Y-bands. The importance of the Z-band to CdTe solar cells is discussed. For the grains in the as-deposited films, there is a significant redshift in the transition energies near the grain boundaries. For the Z-band, this behavior is due to the effect of the high GB recombination velocity (sX~1x10 4 cm/s) in as-deposited CSS films on the donor-acceptor pair transition mechanism. The concentration of the shallow donor species participating in the Z-band transition was estimated to be ~1017 cm-3 . Based on this estimate, and the spatial correlation between the Z-band and the A-center (VCd-ClTe) complex transitions, ClTe is proposed as is the shallow donor species.

  12. Atomic-scale structure of grain boundaries: Correlations to grain boundary properties

    International Nuclear Information System (INIS)

    It is generally believed that many properties of solid interfaces are ultimately determined by their structure and composition at the atomic level. We report here on work in two areas of grain boundary (GB) research in which structure-property correlations have been investigated recently. HREM observations in connection with computer modeling of GBs in fcc metals have given considerable insight into correlations between GB energy and atomic-scale GB structure. Efforts to understand and possibly control the supercurrent transport behavior across GBs in high-temperature superconductors require the combination of microstructure characterizations with investigations of electric transport properties. In both areas considerable progress is being made and has already lead to important insights concerning interfacial properties

  13. Quantitative Determination of Grain Boundary Recombination Velocity in CdTe by Combination of Cathodoluminescence Measurements and Numerical Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Kanevce, Ana; Moseley, John; Kuciauskas, Darius; Al-Jassim, Mowafak; Metzger, Wyatt K.

    2015-06-14

    We developed a 2D numerical model simulating cathodoluminescence (CL) measurements in CdTe. Using this model we analyze how various material parameters impact the CL contrast and intensity observed in the measured signal, and determine if and when we can accurately determine the value of grain boundary recombination rate. In addition to grain boundary (GB) recombination, the grain size and its ratio to the carrier diffusion length impact the results of the measurement. Holding the grain interior and GB recombination rates constant, we find that as the grain size increases and becomes larger than the diffusion length, the observed CL contrast is larger. In a small grain size material the surface recombination lowers the overall intensity of the signal, but does not impact the observed contrast significantly. In a large grain size material, high surface recombination velocity can lower the observed contrast in a measurement. This model in combination with an experiment is used to quantify the grain boundary recombination velocity in polycrystalline CdTe before and after the CdCl2 treatment.

  14. 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.

  15. The Effect of Atomic Vacancies and Grain Boundaries on Mechanical Properties of GaN Nanowires

    Institute of Scientific and Technical Information of China (English)

    XIE Shi-Feng; CHEN Shang-Da; SOS Ai-Kah

    2011-01-01

    @@ Molecular dynamics simulations are carried out to investigate the influences of various defects on mechanical properties of wurtzite GaN nanowires by adopting the empirical Stillinger-Weber potential.Different types of vacancies and grain boundaries are considered and the uniaxial loading condition is implemented along the [001] direction.It is found that surface defects have less impact on Voung's moduli and critical stresses of GaN nanowires compared with random defects.The grain boundary normal to the axial direction of a nanowire would not significantly affect Young's moduli of nanowires.However, the inversion domain grain boundaries with and without wrong bonds would significantly lower Young's moduli of GaN nanowires.In addition, the inversion domain grain boundary affects the critical stress of GaN nanowires more than the grain boundary with interface normal to the axial direction of the nanowire.%Molecular dynamics simulations are carried out to investigate the influences of various defects on mechanical properties of wurtzite GaN nanowires by adopting the empirical Stillinger-Weber potential. Different types of vacancies and grain boundaries are considered and the uniaxial loading condition is implemented along the [001] direction. It is found that surface defects have less impact on Young's moduli and critical stresses of GaN nanowires compared with random defects. The grain boundary normal to the axial direction of a nanowire would not significantly affect Young's moduli of nanowires. However, the inversion domain grain boundaries with and without wrong bonds would significantly lower Young's moduli of GaN nanowires. In addition, the inversion domain grain boundary affects the critical stress of GaN nanowires more than the grain boundary with interface normal to the axial direction of the nanowire.

  16. Influence of anisotropic grain boundary properties on the evolution of grain boundary character distribution during grain growth—a 2D level set study

    International Nuclear Information System (INIS)

    The present study elaborates on a 2D level set model of polycrystal microstructures that was recently established by adding the influence of anisotropic grain boundary energy and mobility on microstructure evolution. The new model is used to trace the evolution of grain boundary character distribution during grain growth. The employed level set formulation conveniently allows the grain boundary characteristics to be quantified in terms of coincidence site lattice (CSL) type per unit of grain boundary length, providing a measure of the distribution of such boundaries. In the model, both the mobility and energy of the grain boundaries are allowed to vary with misorientation. In addition, the influence of initial polycrystal texture is studied by comparing results obtained from a polycrystal with random initial texture against results from a polycrystal that initially has a cube texture. It is shown that the proposed level set formulation can readily incorporate anisotropic grain boundary properties and the simulation results further show that anisotropic grain boundary properties only have a minor influence on the evolution of CSL boundary distribution during grain growth. As anisotropic boundary properties are considered, the most prominent changes in the CSL distributions are an increase of general low-angle Σ1 boundaries as well as a more stable presence of Σ3 boundaries. The observations also hold for the case of an initially cube-textured polycrystal. The presence of this kind of texture has little influence over the evolution of the CSL distribution. Taking into consideration the anisotropy of grain boundary properties, grain growth alone does not seem to be sufficient to promote any significantly increased overall presence of CSL boundaries. (paper)

  17. 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.

  18. 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.

  19. Electronic properties of grains and grain boundaries in graphene grown by chemical vapor deposition

    OpenAIRE

    Jauregui, Luis A.; Cao, Helin; Wu, Wei; Yu, Qingkai; Chen, Yong P.

    2011-01-01

    We synthesize hexagonal shaped single-crystal graphene, with edges parallel to the zig-zag orientations, by ambient pressure CVD on polycrystalline Cu foils. We measure the electronic properties of such grains as well as of individual graphene grain boundaries, formed when two grains merged during the growth. The grain boundaries are visualized using Raman mapping of the D band intensity, and we show that individual boundaries between coalesced grains impede electrical transport in graphene a...

  20. Influence of inhomogeneity of grain-boundary region of nanocrystalline materials on elastic properties

    Institute of Scientific and Technical Information of China (English)

    Stepanov; Y.; N.; Alymov; M.; I.

    2005-01-01

    Experimental data indicate that Young's modulus of materials decreases with the decreasing of the grain size. Obviously, the primary factor of this decrease is presence of grain-boundary region, which Young's modulus other than in the bulk of crystallites. There is a set of various expressions for calculation of Young's modulus of polycrystals, obtained under the assumption, that it is possible to consider a polycrystal as a composite consisting of a crystalline matrix and a intercrystalline layers (grain-boundary region). Calculations showed incorrectness of application of a majority of these expressions and a large error in the calculations for the nanocrystalline materials. By us, on the basis of the same assumptions, is also obtained analytical expression for calculating Young's modulus of materials with grain size more than 30 nm, which is more exact, than all others.It is necessary to consider under the calculation of effective Young's modulus nanocrystalline materials with grain size of less than 30nm, that grain-boundary region itself is not uniform. It is reliably established,that the triple joints of grain boundaries have a structure and properties, different from the structure and the properties of grain boundaries, which these joints connect. For nanocrystalline materials the volume fraction of the triple joints in the grain-boundary region can reach 50% and even more. Therefore assumption was made, that the nanocrystalline materials should be represented as consisting of three phases (triple joints,grain boundary between the triple joints and crystallite). On the basis of this idea is obtained analytical expression for calculating of Young's modulus nanocrystalline materials. The analysis shows that Young's modulus calculated by this analytical expression coordinated with the theory and the experiment.

  1. The influence of tilt grain boundaries on the mechanical properties of bicrystalline graphene nanoribbons

    Science.gov (United States)

    Xu, Na; Guo, Jian-Gang; Cui, Zhen

    2016-10-01

    The mechanical properties of bicrystalline graphene nanoribbons with various tilt grain boundaries (GBs) which typically consist of repeating pentagon-heptagon ring defects are investigated based on the method of molecular structural mechanics. The GB models are constructed via the theory of disclinations in crystals, and the elastic properties and ultimate strength of bicrystalline graphene nanoribbons are calculated under uniaxial tensile loads in perpendicular and parallel directions to grain boundaries. The dependence of mechanical properties is analyzed on the chirality and misorientation angles of graphene nanoribbons, and the experimental phenomena that Young's modulus and ultimate strength of bicrystalline graphene nanoribbons can either increase or decrease with the grain boundary angles are further verified and discussed. In addition, the influence of GB on the size effects of graphene Young's modulus is also analyzed.

  2. Finite temperature effect on mechanical properties of graphene sheets with various grain boundaries

    Science.gov (United States)

    Yong, Ge; Hong-Xiang, Sun; Yi-Jun, Guan; Gan-He, Zeng

    2016-06-01

    The mechanical properties of graphene sheets with various grain boundaries are studied by molecular dynamics method at finite temperatures. The finite temperature reduces the ultimate strengths of the graphenes with different types of grain boundaries. More interestingly, at high temperatures, the ultimate strengths of the graphene with the zigzag-orientation grain boundaries at low tilt angles exhibit different behaviors from those at lower temperatures, which is determined by inner initial stress in grain boundaries. The results indicate that the finite temperature, especially the high one, has a significant effect on the ultimate strength of graphene with grain boundaries, which gives a more in-depth understanding of their mechanical properties and could be useful for potential graphene applications. Project supported by the Nation Natural Science Foundation of China (Grant Nos. 11347219 and 11404147), the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20140519), the Training Project of Young Backbone Teacher of Jiangsu University, the Advanced Talents of Jiangsu University, China (Grant No. 11JDG118), the Practice Innovation Training Program Projects for Industrial Center of Jiangsu University, China, and the State Key Laboratory of Acoustics, Chinese Academy of Sciences (Grant No. SKLOA201308).

  3. Molecular dynamics study of grain boundary structure and properties at high temperatures

    Science.gov (United States)

    Fensin, Saryu Jindal

    This thesis reports research involving the development and application of atomistic simulation methods to study the effects of high homologous temperatures on the structural, thermodynamic, kinetic and mechanical properties of grain boundaries in metals. Our interest in these properties is due to the role they play in governing the evolution of microstructure and deformation of metals during solidification processing. The interest in developing more predictive models for the formation of solidification defects highlights a need to better understand the thermodynamic driving forces underlying grain-boundary premelting and the mobility and shear strength of these interfaces at high temperatures. In this work we study two different elemental systems, namely Ni and Cu, and consider a variety of grain boundary structures characterized by different misorientation angles, twist/tilt character and zero-temperature energies. A method to calculate the disjoining potential from molecular dynamics (MD) is developed and applied to grain boundaries in Ni. The disjoining potential characterizes the variation in grain-boundary free energy as a function of the width of a premelted interfacial layer. The MD method for the calculation of this property is applied to grain boundaries that display continuous premelting transitions, as well as a boundary characterized by a disordered atomic structure displaying a finite interfacial width at the melting temperature. The disjoining potential represents an important input property to larger scale models of solidification and grain coalescence. We further develop analysis methods to characterize the change in the atomic structure of an asymmetric tilt grain boundary in elemental Cu as a function of temperature. This boundary is characterized by a potential-energy surface with multiple minima as a function of the relative translation of the grains parallel to the interface plane. The more complex structure of this boundary, relative to the

  4. 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.

  5. 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 kinetic

  6. 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.

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

    Science.gov (United States)

    Fujisaki, Jun; Furuya, Atsushi; Uehara, Yuji; Shimizu, Koichi; Ataka, Tadashi; Tanaka, Tomohiro; Oshima, Hirotaka; Ohkubo, Tadakatsu; Hirosawa, Satoshi; Hono, Kazuhiro

    2016-05-01

    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.

  8. Properties of grain boundaries in bulk, melt processed Y–Ba–Cu–O fabricated using bridge-shaped seeds

    International Nuclear Information System (INIS)

    Single grain RE–Ba–Cu–O ((RE)BCO, where RE is a rare earth element or yttrium) bulk superconducting materials have significant potential for a variety of engineering applications due to their ability to trap high magnetic fields. However, it is well known that the presence of grain boundaries coupled with a high angle of misorientation (typically 5°) significantly reduces the critical current density, Jc, in all forms of high temperature superconducting materials. It is of considerable fundamental and technological interest, therefore, to investigate the grain boundary properties of bulk, film and tape (RE)BCO. We report a successful multi-seeding technique for the fabrication of fully aligned, artificial (0° misalignment) grain boundaries within large grain YBCO bulk superconductors using bridge-shaped seeds. The microstructure and critical current densities of the grain boundaries produced by this technique have been studied in detail. (paper)

  9. Properties of grain boundaries in bulk, melt processed Y-Ba-Cu-O fabricated using bridge-shaped seeds

    Science.gov (United States)

    Shi, Y.-H.; Durrell, J. H.; Dennis, A. R.; Babu, N. Hari; Mancini, C. E.; Cardwell, D. A.

    2012-04-01

    Single grain RE-Ba-Cu-O ((RE)BCO, where RE is a rare earth element or yttrium) bulk superconducting materials have significant potential for a variety of engineering applications due to their ability to trap high magnetic fields. However, it is well known that the presence of grain boundaries coupled with a high angle of misorientation (typically 5°) significantly reduces the critical current density, Jc, in all forms of high temperature superconducting materials. It is of considerable fundamental and technological interest, therefore, to investigate the grain boundary properties of bulk, film and tape (RE)BCO. We report a successful multi-seeding technique for the fabrication of fully aligned, artificial (0° misalignment) grain boundaries within large grain YBCO bulk superconductors using bridge-shaped seeds. The microstructure and critical current densities of the grain boundaries produced by this technique have been studied in detail.

  10. Effects of grain boundary sliding on the flow properties of Incoloy 800H

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, H.; Korhonen, M.A.; Li Cheyu (Dept. of Materials Science and Enginering, Cornell Univ., Ithaca, NY (United States))

    1992-08-01

    The nature of grain boundary sliding (GBS) is investigated in Incoloy 800H in terms of the effects of stress, temperature and grain size on the flow behavior observed by using the load relaxation test. Flow behaviors are obtained for average grain sizes ranging from 6 to 225 {mu}m at temperatures between 614 and 746degC. The flow behavior of large-grain-size material plotted as stress vs. strain rate in a doubly logarithmic scale, exhibits a sigmoidal shape which has been commonly associated with the effects of GBS on creep deformation. For the materials of smaller grain sizes the deformation properties tend toward those characteristic of structural superplasticity. It is shown that in Incoloy 800H there may exist, as a function of the grain size, a continuous scale of flow properties ranging from the normal creep to superplastic-like behavior. (orig.).

  11. The effects of grain boundary precipitates on cryogenic properties of aged 316-type stainless steels

    International Nuclear Information System (INIS)

    It is documented that sensitization in stainless steels results from the formation of grain boundary carbides that deplete the Cr in the vicinities of the grain boundaries. Sensitized austenitic stainless steels become brittle at cryogenic temperatures. Low carbon stainless steels are considered to be resistant to aging embrittlement. Our study of low carbon stainless steels demonstrates that aging at sensitization temperatures results in the formation of grain boundary intermetallic compounds or nitrides instead of carbides. The aging marginally change the 4 K yield strength, but decreases the 4 K stress intensity factor. The change of the yield strength is related to the pinning of the dislocations by solute atoms. The reduction of the stress intensity factor is attributed to the formation of the grain boundary precipitates. The sizes and amount of the grain boundary precipitate are so small that the 4 K crack growth rate at small ΔK is not affected.

  12. Dislocation structures and electrical conduction properties of low angle tilt grain boundaries in LiNbO3

    Science.gov (United States)

    Furushima, Yuho; Nakamura, Atsutomo; Tochigi, Eita; Ikuhara, Yuichi; Toyoura, Kazuaki; Matsunaga, Katsuyuki

    2016-10-01

    Dislocations in crystalline materials constitute unique, atomic-scale, one-dimensional structure and have a potential to induce peculiar physical properties that are not found in the bulk. In this study, we fabricated LiNbO3 bicrystals with low angle tilt grain boundaries and investigated the relationship between the atomic structure of the boundary dislocations and their electrical conduction properties. Observations by using transmission electron microscopy revealed that dislocation structures at the (0001) low angle tilt grain boundaries depend on the tilt angle of the boundaries. Specifically, the characteristic dislocation structures with a large Burgers vector were formed in the boundary with the tilt angle of 2°. It is noteworthy that only the grain boundary of 2° exhibits distinct electrical conductivity after reduction treatment, although LiNbO3 is originally insulating. This unique electrical conductivity is suggested to be due to the characteristic dislocation structures with a large Burgers vector.

  13. Electronic and magnetic properties of armchair graphene nanoribbons with 558 grain boundary.

    Science.gov (United States)

    Dai, Q Q; Zhu, Y F; Jiang, Q

    2014-06-14

    Grain boundaries (GBs) that inevitably appear in CVD-grown graphene affect the electronic properties of graphene-based nanomaterials. In this paper, we introduce 558 GB (composed of a pair of pentagons and one octagon alternately) into armchair graphene nanoribbons (AGNRs) and divide them into three groups in light of the end configurations of 558 GB at the ribbon edges. By using first-principles calculations, the variations of electronic and magnetic properties with two adjustable parameters W (ribbon widths) and NZ (the distances between 558 GBs) are systematically investigated for each group. The results show that different electronic and magnetic behaviors versus W and NZ are presented for varying end configurations of 558 GB, including nonmagnetic metals, ferromagnetic metals and nonmagnetic semiconductors. By introducing 558 GB into AGNRs, the impurity states that are completely contributed by 558 GB appear around the Fermi level. Furthermore, a ferromagnetic ordering on the two zigzag chains of 558 GB occurs for the ferromagnetic metals due to the spin splitting energy bands near the Fermi level. These unique electronic and magnetic properties of AGNRs with 558 GB would find their potential applications in electronic and spintronic devices. PMID:24752487

  14. Properties of grain boundary networks in the NEEM ice core analyzed by combined transmission and reflection optical microscopy

    Science.gov (United States)

    Binder, Tobias; Weikusat, Ilka; Garbe, Christoph; Svensson, Anders; Kipfstuhl, Sepp

    2014-05-01

    Microstructure analysis of ice cores is vital to understand the processes controlling the flow of ice on the microscale. To quantify the microstructural variability (and thus occurring processes) on centimeter, meter and kilometer scale along deep polar ice cores, a large number of sections has to be analyzed. In the last decade, two different methods have been applied: On the one hand, transmission optical microscopy of thin sections between crossed polarizers yields information on the distribution of crystal c-axes. On the other hand, reflection optical microscopy of polished and controlled sublimated section surfaces allows to characterize the high resolution properties of a single grain boundary, e.g. its length, shape or curvature (further developed by [1]). Along the entire NEEM ice core (North-West Greenland, 2537 m length) drilled in 2008-2011 we applied both methods to the same set of vertical sections. The data set comprises series of six consecutive 6 x 9 cm2 sections in steps of 20 m - in total about 800 images. A dedicated method for automatic processing and matching both image types has recently been developed [2]. The high resolution properties of the grain boundary network are analyzed. Furthermore, the automatic assignment of c-axis misorientations to visible sublimation grooves enables us to quantify the degree of similarity between the microstructure revealed by both analysis techniques. The reliability to extract grain boundaries from both image types as well as the appearance of sublimation groove patterns exhibiting low misorientations is investigated. X-ray Laue diffraction measurements (yielding full crystallographic orientation) have validated the sensitivity of the surface sublimation method for sub-grain boundaries [3]. We introduce an approach for automatic extraction of sub-grain structures from sublimation grooves. A systematic analysis of sub-grain boundary densities indicates a possible influence of high impurity contents (amongst

  15. Temperature and frequency dependent electrical properties of NiCuZn ferrite with CuO-rich grain boundary segregation

    International Nuclear Information System (INIS)

    Highlights: • Sintered NiCuZn ferrite contains CuO-rich segregation along the grain boundaries. • Segregation is allied with different activation energies based on temperature zone. • Both grain boundary and segregated layer posses short-range hopping mechanism. - Abstract: Polycrystalline Ni0.9−yCuyZn0.1Fe1.98O4−δ (y = 0, 0.1 and 0.2) powder was synthesized by conventional solid-state reaction method. X-ray diffraction analysis confirmed single phase cubic spinel phase formation in the calcined powders. An additional phase was observed predominantly after sintering of y = 0.2 compound. The extra phase in the sintered sample is due to the formation of CuO-rich segregation along the grain boundary, which is confirmed by high resolution scanning electron microscopy, X-ray diffraction and energy dispersive X-ray spectroscopy analysis. In order to understand the temperature and frequency dependent electrical properties of segregated ferrite, detailed impedance spectra was investigated on Ni0.7Cu0.2Zn0.1Fe1.98O4−δ in the frequency range of 1 kHz–1 MHz and temperature range of 30–250 °C

  16. GRAIN BOUNDARIES IN POLYPHASE CERAMICS

    OpenAIRE

    Clarke, D

    1985-01-01

    The majority of polyphase ceramics contain a residual glass phase at their grain boundaries. The stability of these phases, particularly at the two-grain boundaries, is of significance since they affect the properties of the material as a whole. Drawing analogies with soap films, the stability of a continuous intergranular phase is considered in terms of the balance between the capillarity and disjoining pressures. The individual components to the disjoining pressures are discussed. It is arg...

  17. The Effect of Twin Grain Boundary Tuned by Temperature on the Electrical Transport Properties of Monolayer MoS2

    Directory of Open Access Journals (Sweden)

    Luojun Du

    2016-09-01

    Full Text Available Theoretical calculation and experimental measurement have shown that twin grain boundary (GB of molybdenum disulphide (MoS2 exhibits extraordinary effects on transport properties. Precise transport measurements need to verify the transport mechanism of twin GB in MoS2. Here, monolayer molybdenum disulphide with a twin grain boundary was grown in our developed low-pressure chemical vapor deposition (CVD system, and we investigated how the twin GB affects the electrical transport properties of MoS2 by temperature-dependent transport studies. At low temperature, the twin GB can increase the in-plane electrical conductivity of MoS2 and the transport exhibits variable-range hopping (VRH, while at high temperature, the twin GB impedes the electrical transport of MoS2 and the transport exhibits nearest-neighbor hopping (NNH. Our results elucidate carrier transport mechanism of twin GB and give an important indication of twin GB in tailoring the electronic properties of MoS2 for its applications in next-generation electronics and optoelectronic devices.

  18. Self-healing properties of nanocrystalline materials: a first-principles analysis of the role of grain boundaries.

    Science.gov (United States)

    Xu, Jian; Liu, Jian-Bo; Li, Shun-Ning; Liu, Bai-Xin; Jiang, Yong

    2016-07-21

    Understanding the self-healing mechanisms of defects in nanocrystalline materials is of particular importance for developing structural materials that can support the extended lifetime of components under extremely hostile conditions in nuclear reactors. Since grain boundaries are prevalent in nanocrystalline materials, they must affect, to some extent, the overall self-healing properties and the resultant mechanical responses. In the present work, first principles calculations are carried out to investigate the energetic landscape of point defects (i.e. self-interstitials, He-interstitials, and vacancies) induced by the irradiation damage and the kinetics of the self-healing process in the vicinity of grain boundaries (GBs) in copper, focusing on six symmetric tilt grain boundaries that vary in their energies. Our results indicate that the interaction of vacancies with the self-interstitial- and He-interstitial-loaded GBs is very sensitive to the GB character. Low-energy GBs are generally accompanied by a higher propensity for self-healing behavior, in which the inter-granular interstitials and intra-granular vacancies recombine with each other. The recombination process is proved to be regulated by two mechanisms: the interstitial emission mechanism and the vacancy mediated mechanism. For low-energy GBs, the former mechanism demonstrates its efficiency in describing the atomic motion, while for the high-energy ones, the latter turns out to be superior. With the aid of these mechanisms, we conclude that low-energy GBs are comparatively more radiation-resistant than the high-energy counterparts, which may shed light on the rational design of high-performance structural materials based on nanocrystalline alloys. PMID:27326789

  19. Self-healing properties of nanocrystalline materials: a first-principles analysis of the role of grain boundaries.

    Science.gov (United States)

    Xu, Jian; Liu, Jian-Bo; Li, Shun-Ning; Liu, Bai-Xin; Jiang, Yong

    2016-07-21

    Understanding the self-healing mechanisms of defects in nanocrystalline materials is of particular importance for developing structural materials that can support the extended lifetime of components under extremely hostile conditions in nuclear reactors. Since grain boundaries are prevalent in nanocrystalline materials, they must affect, to some extent, the overall self-healing properties and the resultant mechanical responses. In the present work, first principles calculations are carried out to investigate the energetic landscape of point defects (i.e. self-interstitials, He-interstitials, and vacancies) induced by the irradiation damage and the kinetics of the self-healing process in the vicinity of grain boundaries (GBs) in copper, focusing on six symmetric tilt grain boundaries that vary in their energies. Our results indicate that the interaction of vacancies with the self-interstitial- and He-interstitial-loaded GBs is very sensitive to the GB character. Low-energy GBs are generally accompanied by a higher propensity for self-healing behavior, in which the inter-granular interstitials and intra-granular vacancies recombine with each other. The recombination process is proved to be regulated by two mechanisms: the interstitial emission mechanism and the vacancy mediated mechanism. For low-energy GBs, the former mechanism demonstrates its efficiency in describing the atomic motion, while for the high-energy ones, the latter turns out to be superior. With the aid of these mechanisms, we conclude that low-energy GBs are comparatively more radiation-resistant than the high-energy counterparts, which may shed light on the rational design of high-performance structural materials based on nanocrystalline alloys.

  20. Effects of processing optimisation on microstructure, texture, grain boundary and mechanical properties of Fe–17Cr ferritic stainless steel thick plates

    Energy Technology Data Exchange (ETDEWEB)

    Han, Jian, E-mail: jh595@uowmail.edu.au [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Li, Huijun; Zhu, Zhixiong [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Jiang, Laizhu; Xu, Haigang; Ma, Li [Baoshan Iron and Steel Co., Ltd., Shanghai 200431 (China)

    2014-10-20

    The relationships between microstructure, texture, grain boundary and tensile strength, Charpy impact toughness of (Nb+Ti+V) stabilised Fe–17Cr ferritic stainless steel thick plates were investigated by means of optical microscopy, X-ray diffraction, scanning electron microscopy, electron backscatter diffraction, tensile and Charpy impact testing. The results show that for Fe–17Cr ferritic stainless steel thick plate, the addition of warm rolling procedure leads to refinement of grain size, modification of texture, and then optimisation of grain boundary, including grain boundary character distribution and grain boundary connectivity. Meanwhile, the mechanical testing results indicate that optimal transformation that warm rolling procedure brings to Fe–17Cr ferritic steel thick plate is beneficial to its mechanical properties.

  1. Atomistic investigation of the structure and transport properties of tilt grain boundaries of UO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Williams, Nicholas R. [Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom); AWE, Aldermaston, Reading, Berkshire RG7 4PR (United Kingdom); Molinari, Marco [Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom); Parker, Stephen C., E-mail: s.c.parker@bath.ac.uk [Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom); Storr, Mark T. [AWE, Aldermaston, Reading, Berkshire RG7 4PR (United Kingdom)

    2015-03-15

    We apply atomistic simulation techniques to address whether oxygen shows higher diffusivity at the grain boundary region compared to that in bulk UO{sub 2}, and whether the relative diffusivity is affected by the choice of the grain boundary. We consider coincident site lattice grain boundaries, Σ3, Σ5, Σ9, Σ11 and Σ19, expressing the {n n 1}, {n 1 1}, and {n 1 0} surfaces, and evaluate the extent that the grain boundary structures affect the diffusion of oxygen. We found that oxygen diffusion is enhanced at all boundaries and in the adjacent regions, with strong dependence on the temperature and local structure.

  2. Mechanical properties of irradiated Gd2Zr2O7 pyrochlores as studied by nanoindentation technique - Effect of grains and grain boundaries

    Science.gov (United States)

    Kurpaska, L.; Jagielski, J.

    2016-07-01

    The influence of ion irradiation on nanomechanical properties of Gd2Zr2O7 pyrochlore have been studied. The polycrystalline samples were irradiated at room temperature with 320 keV Ar ions with fluences from 2 × 1014 to 1 × 1016 ions/cm2. Nanomechanical properties of grains and grains boundaries were measured by means of nanoindentation technique. The measurements were performed in the centers of the grains and at the grain boundaries and point to the conclusion that grain boundary region is usually characterized by higher hardness and Young's modulus than the center of the grain. The analysis performed suggests that the stress induced effect related to the transition to anion-deficient fluorite structure leads to the increase of recorded hardness values and may be considered as primary source of hardening. Studied phenomenon depends on the irradiation fluence and may serve as an indicator of the structure modification in the irradiated sample. Finally, nanomechanical properties of irradiated grain boundaries were interpreted in the frames of incorporation of foreign species near grain boundary.

  3. Grain Boundary Engineering of Electrodeposited Thin Films

    DEFF Research Database (Denmark)

    Alimadadi, Hossein

    Grain boundary engineering aims for a deliberate manipulation of the grain boundary characteristics to improve the properties of polycrystalline materials. Despite the emergence of some successful industrial applications, the mechanism(s) by which the boundary specific properties can be improved...... to engineer new materials. In this study, one of the most widely used electrolytes for electrodeposition is chosen for the synthesis of nickel films and based on thorough characterization of the boundaries the potentials in grain boundary engineering are outlined. The internal structure of the nickel films...... 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...

  4. The influence of a grain boundary on the thermal transport properties of bulk, melt-processed Y-Ba-Cu-O

    Science.gov (United States)

    Marchal, C.; Fagnard, J. F.; Shi, Y. H.; Cardwell, D. A.; Mucha, J.; Misiorek, H.; Cloots, R.; Vertruyen, B.; Vanderbemden, P.

    2013-01-01

    We report the dependence of thermal conductivity, thermoelectric power and electrical resistivity on temperature for a bulk, large grain melt-processed Y-Ba-Cu-O (YBCO) high temperature superconductor (HTS) containing two grains separated by a well-defined grain boundary. Transport measurements at temperatures between 10 and 300 K were carried out both within one single grain (intra-granular properties) and across the grain boundary (inter-granular properties). The influence of an applied external magnetic field of up to 8 T on the measured sample properties was also investigated. The presence of the grain boundary is found to affect strongly the electrical resistivity of the melt-processed bulk sample, but has almost no effect on its thermoelectric power and thermal conductivity, within experimental error. The results of this study provide direct evidence that the heat flow in multi-granular melt-processed YBCO bulk samples should be virtually unaffected by the presence of grain boundaries in the material.

  5. Magnetic Properties of Grain Boundaries of Nanocrystalline Ni and of Ni Precipitates in Nanocrystalline NiCu Alloys

    International Nuclear Information System (INIS)

    Perturbed γγ-angular correlation spectroscopy (PAC) was used to investigate nanocrystalline Ni and NiCu alloys, which are prepared by pulsed electrodeposition (PED). Using diffusion for doping nanocrystalline Ni with 111In four different ordered grain boundary structures are observed, which are characterized by unique electric field gradients. The incorporation of 111In on substitutional bulk sites of Ni is caused by moving grain boundaries below 1000 K and by volume diffusion above 1000 K. The nanocrystalline NiCu alloys prepared by PED are microscopically inhomogeneous as observed by PAC. In contrast, this inhomogeneity cannot be detected by X-ray diffraction. The influence of the temperature of the electrolyte, the current density during deposition, and the optional addition of saccharin to the electrolyte on the homogeneity of nanocrystalline NiCu alloys was investigated.

  6. Magnetic Properties of Grain Boundaries of Nanocrystalline Ni and of Ni Precipitates in Nanocrystalline NiCu Alloys

    Science.gov (United States)

    Wolf, H.; Guan, Z.; Li, X.; Wichert, Th.

    2001-11-01

    Perturbed γγ-angular correlation spectroscopy (PAC) was used to investigate nanocrystalline Ni and NiCu alloys, which are prepared by pulsed electrodeposition (PED). Using diffusion for doping nanocrystalline Ni with 111In four different ordered grain boundary structures are observed, which are characterized by unique electric field gradients. The incorporation of 111In on substitutional bulk sites of Ni is caused by moving grain boundaries below 1000 K and by volume diffusion above 1000 K. The nanocrystalline NiCu alloys prepared by PED are microscopically inhomogeneous as observed by PAC. In contrast, this inhomogeneity cannot be detected by X-ray diffraction. The influence of the temperature of the electrolyte, the current density during deposition, and the optional addition of saccharin to the electrolyte on the homogeneity of nanocrystalline NiCu alloys was investigated.

  7. Study of grain boundary properties in Ag-clad Bi2Sr2Ca2Cu3Ox tapes by multi-phase electron backscatter diffraction analysis

    Science.gov (United States)

    Koblischka-Veneva, A.; Koblischka, M. R.

    2008-01-01

    The properties of grain boundaries within Ag-clad (Pb,Bi)2Sr2Ca2Cu3Ox (Bi-2223) tapes are studied by means of electron backscatter diffraction (EBSD). The achieved high image quality of the Kikuchi patterns enables multi-phase EBSD scans including Bi-2223, Bi2Sr2CaCu2Ox (Bi-2212), Bi2Sr2CuOx (Bi-2201), (Sr,Ca)14Cu24O41 and Ag to be performed. For the EBSD scans a maximum spatial resolution of 30 nm was reached enabling a detailed orientation analysis. The nature of the grain boundaries is discussed on the base of the EBSD data. While the main orientation of the tape is in [0 0 1] direction, a large number of misorientations is detected. These misorientations are visualized using crystal direction (CD) maps. Furthermore, EBSD enables the spatially resolved mapping of the misorientation angles within each phase separately. The influence of these grain boundaries on the current transport properties is discussed.

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

    International Nuclear Information System (INIS)

    Solar cells based on polycrystalline Cu(In,Ga)Se2 (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 1011 cm-2 and ∼2.1 x 1012 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 films

  10. 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.

  11. Pressure-induced improvement of grain boundary properties in yttrium-doped BaZrO3

    Science.gov (United States)

    Wu, Lei; Dai, LiDong; Li, HePing; Zhuang, YuKai; Liu, KaiXiang

    2016-09-01

    Yttrium-doped BaZrO3 (BZY) is a promising electrolyte for intermediate-temperature protonic ceramic fuel cells. However, BZY exhibits a high resistance because of the blocking effect of the grain boundaries. In this study, the effect of pressure on undoped and 5% yttrium-doped BaZrO3 (BZY0 and BZY5) were investigated at 0.45–24.01 GPa and 273–673 K with a diamond anvil cell. Their bulk, grain boundary, and total electrical conductivities were determined by impedance spectroscopy and direct-current resistance measurement. Both samples tended to show increasing electrical conductivity with increasing pressure, although each showed a discontinuous inflexion point (at ~14.54 GPa for BZY0 and at ~11.11 GPa for BZY5) indicating a phase transition from a cubic to a tetragonal structure. The samples showed a 3.43 GPa difference in the onset pressure of the structure change. Characteristic parameters, including space charge potential, relaxation frequency, and transport activation energy, were obtained before and after the phase transition. The results suggest that pressure significantly improves oxygen ion conduction in acceptor-doped perovskites oxides.

  12. 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.

  13. Effect of grain-boundaries on electrical properties of n-ZnO:Al/p-Si heterojunction diodes

    Directory of Open Access Journals (Sweden)

    Mohit Kumar

    2013-09-01

    Full Text Available We report on room temperature diode characteristics of ZnO:Al (AZO/Si heterostructures by current-voltage measurements. In this study, with increasing AZO film thickness, systematic reduction in the turn-on potential (from 3.16 to 1.80 V and the film stress are observed. Complementary capacitance-voltage studies reveal a decreasing trend in barrier height at the junction with increasing AZO film thickness. A gradual decrease in resistivity takes place with increasing AZO film thickness. Above observations are explained in the framework of AZO thickness dependent variation in grain size and in turn trap density at the grain boundaries influencing carrier transport across the adjacent grains.

  14. Atomically ordered solute segregation behaviour in an oxide grain boundary

    Science.gov (United States)

    Feng, Bin; Yokoi, Tatsuya; Kumamoto, Akihito; Yoshiya, Masato; Ikuhara, Yuichi; Shibata, Naoya

    2016-01-01

    Grain boundary segregation is a critical issue in materials science because it determines the properties of individual grain boundaries and thus governs the macroscopic properties of materials. Recent progress in electron microscopy has greatly improved our understanding of grain boundary segregation phenomena down to atomistic dimensions, but solute segregation is still extremely challenging to experimentally identify at the atomic scale. Here, we report direct observations of atomic-scale yttrium solute segregation behaviours in an yttria-stabilized-zirconia grain boundary using atomic-resolution energy-dispersive X-ray spectroscopy analysis. We found that yttrium solute atoms preferentially segregate to specific atomic sites at the core of the grain boundary, forming a unique chemically-ordered structure across the grain boundary. PMID:27004614

  15. Electronic Structure of a Disordered Grain Boundary in Graphene

    Science.gov (United States)

    Lambin, Ph.; Vancso, P.; Nemes-Incze, P.; Mark, G.; Biró, L. P.

    2013-05-01

    Grain boundaries are constitutional elements of graphene grown on a solid metallic surface by CVD. The electronic properties of computer models of grain boundaries in graphene have been investigated by tight-binding calculations and compared with available ab initio data and with recent experimental scanning tunneling spectroscopic measurements. It is shown that twofold coordinated atoms and non-hexagonal rings, both present in grain boundaries, give rise to specific features in the local density of states.

  16. Simulation of grain boundary effect on characteristics of ZnO thin film transistor by considering the location and orientation of grain boundary

    Institute of Scientific and Technical Information of China (English)

    Zhou Yu-Ming; He Yi-Gang; Lu Ai-Xia; Wan Qing

    2009-01-01

    The grain boundaries (GBs) have a strong effect on the electric properties of ZnO thin film transistors (TFTs).A novel grain boundary model was developed to analyse the effect. The model was characterized with different angles between the orientation of the grain boundary and the channel direction. The potential barriers formed by the grain boundaries increase with the increase of the grain boundary angle,so the degradation of the transistor characteristics increases. When a grain boundary is close to the drain edge,the potential barrier height reduces,so the electric properties were improved.

  17. 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...

  18. Structure and electronic properties of transition metal dichalcogenide MX{sub 2} (M = Mo, W, Nb; X = S, Se) monolayers with grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Zhiguo, E-mail: zgwang@uestc.edu.cn [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054 (China); Joint Laboratory of Police Equipment of UESTC, Chengdu, 610054 (China); Su, Qiulei [Department of Applied Physics, Hunan University, Changsha, 410082 (China); Yin, G.Q. [Joint Laboratory of Police Equipment of UESTC, Chengdu, 610054 (China); Shi, Jianjian [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054 (China); Joint Laboratory of Police Equipment of UESTC, Chengdu, 610054 (China); Deng, Huiqiu [Department of Applied Physics, Hunan University, Changsha, 410082 (China); Guan, J.; Wu, M.P.; Zhou, Y.L.; Lou, H.L. [Joint Laboratory of Police Equipment of UESTC, Chengdu, 610054 (China); Fu, Y.Q., E-mail: Richard.fu@uws.ac.uk [Thin Film Centre, Scottish Universities Physics Alliance (SUPA), University of the West of Scotland, Paisley, PA1 2BE (United Kingdom)

    2014-10-15

    Layered transition metal dichalcogenides with unique mechanical, electronic, optical, and chemical properties can be used for novel nanoelectronic and optoelectronic devices. Large-area monolayers synthesized using chemical vapor deposition are often polycrystals with many dislocations and grain boundaries (GBs). In the present paper, atomic structure and electronic properties of MX{sub 2} (M = Mo, W, Nb; X = S, Se) with the GBs were investigated using first principles based on density functional theory. Simulation results revealed that the zigzag-oriented GBs (which consist of pentagon/heptagons (5-7) pairs) were more stable than the armchair-oriented GBs (which consist of pentagon/heptagons (5-7-5-7) pairs). The GBs induced defect levels are located within the band gap for the semiconductor materials of MX{sub 2} (M = Mo, W; X = S, Se) monolayers, and the NbS{sub 2} and NbSe{sub 2} remained as metallic materials with GBs. Results provided a possible pathway to build these nano-layered materials into nanoelectronic devices. - Highlights: • Atomistic structures of GBs in MX{sub 2} (M = Mo, W, Nb; X = S, Se) monolayer were identified. • Stability of GBs in the MX{sub 2} (M = Mo, W, Nb; X = S, Se) monolayer were studied. • Electronic properties of GBs in the MX{sub 2} (M = Mo, W, Nb; X = S, Se) monolayer were studied. • Defect levels induced by the GBs are located within the band gap of semiconducting MX{sub 2}. • NbS{sub 2} and NbSe{sub 2} remain as metallic materials within grain boundaries.

  19. 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

  20. Grain boundary structure in Ni{sub 3}Al

    Energy Technology Data Exchange (ETDEWEB)

    Farkas, D. [Virginia Polytechnic Inst. and State Univ., Blacksburg, VA (United States). Dept. of Materials Engineering

    1996-08-01

    The multiplicity of possible grain boundary structures was studied for the ordered compound Ni{sub 3}Al. Two symmetrical tilt boundaries were chosen for the detailed study corresponding to {Sigma}=3 left angle 110 right angle {l_brace}112{r_brace} and {Sigma}=9 left angle 110 right angle {l_brace}114{r_brace}. These boundaries were investigated considering possible variations of the local chemical composition and environment using atomistic computer simulation with EAM interatomic potentials. Many different grain boundary structures were found having very similar energies for the same orientation of the two crystals and the grain boundary plane. Possible transformations among these structures may result from the interaction of the boundaries with dislocations or antiphase boundaries. The role of the multiplicity of structures and these transformations in the grain boundary mechanical properties is discussed. In this paper, we explore the role that different possible grain boundary structures play in intermetallic alloys. (orig.)

  1. 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.)

  2. Electronic and plasmonic phenomena at graphene grain boundaries

    Science.gov (United States)

    Fei, Z.; Rodin, A. S.; Gannett, W.; Dai, S.; Regan, W.; Wagner, M.; Liu, M. K.; McLeod, A. S.; Dominguez, G.; Thiemens, M.; Castro Neto, Antonio H.; Keilmann, F.; Zettl, A.; Hillenbrand, R.; Fogler, M. M.; Basov, D. N.

    2013-11-01

    Graphene, a two-dimensional honeycomb lattice of carbon atoms of great interest in (opto)electronics and plasmonics, can be obtained by means of diverse fabrication techniques, among which chemical vapour deposition (CVD) is one of the most promising for technological applications. The electronic and mechanical properties of CVD-grown graphene depend in large part on the characteristics of the grain boundaries. However, the physical properties of these grain boundaries remain challenging to characterize directly and conveniently. Here we show that it is possible to visualize and investigate the grain boundaries in CVD-grown graphene using an infrared nano-imaging technique. We harness surface plasmons that are reflected and scattered by the graphene grain boundaries, thus causing plasmon interference. By recording and analysing the interference patterns, we can map grain boundaries for a large-area CVD graphene film and probe the electronic properties of individual grain boundaries. Quantitative analysis reveals that grain boundaries form electronic barriers that obstruct both electrical transport and plasmon propagation. The effective width of these barriers (~10-20 nm) depends on the electronic screening and is on the order of the Fermi wavelength of graphene. These results uncover a microscopic mechanism that is responsible for the low electron mobility observed in CVD-grown graphene, and suggest the possibility of using electronic barriers to realize tunable plasmon reflectors and phase retarders in future graphene-based plasmonic circuits.

  3. Electronic and plasmonic phenomena at graphene grain boundaries.

    Science.gov (United States)

    Fei, Z; Rodin, A S; Gannett, W; Dai, S; Regan, W; Wagner, M; Liu, M K; McLeod, A S; Dominguez, G; Thiemens, M; Castro Neto, Antonio H; Keilmann, F; Zettl, A; Hillenbrand, R; Fogler, M M; Basov, D N

    2013-11-01

    Graphene, a two-dimensional honeycomb lattice of carbon atoms of great interest in (opto)electronics and plasmonics, can be obtained by means of diverse fabrication techniques, among which chemical vapour deposition (CVD) is one of the most promising for technological applications. The electronic and mechanical properties of CVD-grown graphene depend in large part on the characteristics of the grain boundaries. However, the physical properties of these grain boundaries remain challenging to characterize directly and conveniently. Here we show that it is possible to visualize and investigate the grain boundaries in CVD-grown graphene using an infrared nano-imaging technique. We harness surface plasmons that are reflected and scattered by the graphene grain boundaries, thus causing plasmon interference. By recording and analysing the interference patterns, we can map grain boundaries for a large-area CVD graphene film and probe the electronic properties of individual grain boundaries. Quantitative analysis reveals that grain boundaries form electronic barriers that obstruct both electrical transport and plasmon propagation. The effective width of these barriers (∼10-20 nm) depends on the electronic screening and is on the order of the Fermi wavelength of graphene. These results uncover a microscopic mechanism that is responsible for the low electron mobility observed in CVD-grown graphene, and suggest the possibility of using electronic barriers to realize tunable plasmon reflectors and phase retarders in future graphene-based plasmonic circuits. PMID:24122082

  4. Grain boundary engineering to enhance thermal stability of electrodeposited nickel

    DEFF Research Database (Denmark)

    Alimadadi, Hossein

    , grain boundary engineering of electrodeposited nickel to achieve high population of coherent twin boundaries and, hence, higher thermal stability is a promising method to achieve simultaneous improvement in mechanical properties and thermal stability. This is of particular scientific and practical...

  5. Review on First-Principles Study of Defect Properties of CdTe as a Solar Cell Absorber

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang; Ma, Jie; Wei, Su-Huai

    2016-08-01

    CdTe is one of the leading materials for high-efficiency, low-cost, and thin-film solar cells. In this work, we review the recent first-principles study of defect properties of CdTe and present that: (1) When only intrinsic defects are present, p-type doping in CdTe is weak and the hole density is low due to the relatively deep acceptor levels of Cd vacancy. (2) When only intrinsic defects present, the dominant non-radiative recombination center in p-type CdTe is Te-2+/Cd, which limits the carrier lifetime to be around 200 ns. (3) Extrinsic p-type doping in CdTe by replacing Te with group V elements generally will be limited by the formation of AX centers. This could be overcome through a non-equilibrium cooling process and the hole density can achieve 10^17 cm-3. However, the long-term stability will be a challenging issue. (4) Extrinsic p-type doping by replacing Cd with alkaline group I elements is limited by alkaline interstitials and a non-equilibrium cooling process can efficiently enhance the hole density to the order of 10^17 cm-3. (5) Cu and Cl treatments are discussed. In bulk CdTe, Cu can enhance p-type doping, but Cl is found to be unsuitable for this. Both Cu and Cl show segregation at grain boundaries, especially at those with Te-Te wrong bonds. (6) External impurities are usually incorporated by diffusion. Therefore, the diffusion processes in CdTe are investigated. We find that cation interstitial (Nai, Cui) diffusion follows relatively simple diffusion paths, but anion diffusion (Cli, Pi) follows more complicated paths due to the degenerated defect wavefunctions.

  6. Review on first-principles study of defect properties of CdTe as a solar cell absorber

    Science.gov (United States)

    Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang; Ma, Jie; Wei, Su-Huai

    2016-08-01

    CdTe is one of the leading materials for high-efficiency, low-cost, and thin-film solar cells. In this work, we review the recent first-principles study of defect properties of CdTe and present that: (1) When only intrinsic defects are present, p-type doping in CdTe is weak and the hole density is low due to the relatively deep acceptor levels of Cd vacancy. (2) When only intrinsic defects present, the dominant non-radiative recombination center in p-type CdTe is T{e}Cd2+, which limits the carrier lifetime to be around 200 ns. (3) Extrinsic p-type doping in CdTe by replacing Te with group V elements generally will be limited by the formation of AX centers. This could be overcome through a non-equilibrium cooling process and the hole density can achieve {10}17 {{{cm}}}-3. However, the long-term stability will be a challenging issue. (4) Extrinsic p-type doping by replacing Cd with alkaline group I elements is limited by alkaline interstitials and a non-equilibrium cooling process can efficiently enhance the hole density to the order of {10}17 {{{cm}}}-3. (5) Cu and Cl treatments are discussed. In bulk CdTe, Cu can enhance p-type doping, but Cl is found to be unsuitable for this. Both Cu and Cl show segregation at grain boundaries, especially at those with Te–Te wrong bonds. (6) External impurities are usually incorporated by diffusion. Therefore, the diffusion processes in CdTe are investigated. We find that cation interstitial (Nai, Cui) diffusion follows relatively simple diffusion paths, but anion diffusion (Cli, Pi) follows more complicated paths due to the degenerated defect wavefunctions.

  7. Electronic and plasmonic phenomena at graphene grain boundaries

    OpenAIRE

    Fei, Z.; A. S. Rodin; Gannett, W.; Dai, S; Regan, W.; Wagner, M.; Liu, M. K.; Mcleod, A. S.; Dominguez, G; Thiemens, M.; Castro Neto, Antonio H.; Keilmann, F.; Zettl, A.; Hillenbrand, R.; Fogler, M. M.

    2013-01-01

    Graphene, a two-dimensional honeycomb lattice of carbon atoms, is of great interest in (opto)electronics and plasmonics and can be obtained by means of diverse fabrication techniques, among which chemical vapor deposition (CVD) is one of the most promising for technological applications. The electronic and mechanical properties of CVD-grown graphene depend in large part on the characteristics of the grain boundaries. However, the physical properties of these grain boundaries remain challengin...

  8. Effect of Silicon Carbide Nanoparticles on the Grain Boundary Segregation and Thermoelectric Properties of Bismuth Doped Mg2Si0.7Ge0.3

    Science.gov (United States)

    Farahi, Nader; Prabhudev, Sagar; Bugnet, Matthieu; Botton, Gianluigi A.; Salvador, James R.; Kleinke, Holger

    2016-09-01

    The effect of silicon carbide (SiC) nanoparticles on the thermoelectric properties of Mg2Si0.676Ge0.3Bi0.024 was investigated. Increasing the concentration of SiC nanoparticles systematically reduces the electrical conductivity from 431 Ω-1 cm-1 for the pristine sample to 370 Ω-1 cm-1 for the sample with 1.5 wt.% SiC at 773 K, while enhancing the Seebeck coefficient from -202 μV K-1 to -215 μV K-1 at 773 K. In spite of the high thermal conductivity of SiC, its additions could successfully decrease the lattice thermal conductivity from 3.2 W m-1 K-1 to 2.7 W m-1 K-1 at 323 K, presumably by adding more interfaces. The Z contrast transmission electron microscopy imaging (Z = atomic number) and energy dispersive x-ray spectroscopy revealed bismuth segregation at the grain boundary. In summary, the figure of merit reached its maximum value of 0.75 at 773 K for the sample containing 0.5 wt.% SiC.

  9. EBIC INVESTIGATIONS OF EXTENDED DEFECTS IN CdTe

    OpenAIRE

    Panin, G.; Yakimov, E.

    1991-01-01

    The EBIC and remote contact EBIC (REBIC) techniques have been used to reveal grain boundaries and precipitates in CdTe crystals and to study their recombination contrast as a function of the electron beam parameters and temperature. The results obtained are discussed taking into account the defect charge state and the recombination properties of their environment.

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

    International Nuclear Information System (INIS)

    Mg2Ni 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 Mg2Ni 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

  11. Applied Thermodynamics: Grain Boundary Segregation

    OpenAIRE

    Pavel Lejček; Lei Zheng; Siegfried Hofmann; Mojmír Šob

    2014-01-01

    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 se...

  12. Determination of grain boundary geometry using TEM

    NARCIS (Netherlands)

    Jang, H.; Farkas, D.; Hosson, J.T.M. De

    1992-01-01

    An experimental method to obtain the grain boundary geometry using the transmission electron microscope is presented. The method allows Σ determination including grain boundary plane orientation. In order to determine the specialness of the grain boundary, three different criteria for maximum allowa

  13. 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.

  14. Direct imaging of grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    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.

  15. 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.

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

    International Nuclear Information System (INIS)

    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

  17. Grain boundary structure and solute segregation in titanium-doped sapphire bicrystals

    Energy Technology Data Exchange (ETDEWEB)

    Taylor, Seth T.

    2002-05-17

    Solute segregation to ceramic grain boundaries governs material processing and microstructure evolution, and can strongly influence material properties critical to engineering performance. Understanding the evolution and implications of grain boundary chemistry is a vital component in the greater effort to engineer ceramics with controlled microstructures. This study examines solute segregation to engineered grain boundaries in titanium-doped sapphire (Al2O3) bicrystals, and explores relationships between grain boundary structure and chemistry at the nanometer scale using spectroscopic and imaging techniques in the transmission electron microscope (TEM). Results demonstrate dramatic changes in solute segregation stemming from small fluctuations in grain boundary plane and structure. Titanium and silicon solute species exhibit strong tendencies to segregate to non-basal and basal grain boundary planes, respectively. Evidence suggests that grain boundary faceting occurs in low-angle twis t boundaries to accommodate nonequilibrium solute segregation related to slow specimen cooling rates, while faceting of tilt grain boundaries often occurs to expose special planes of the coincidence site lattice (CSL). Moreover, quantitative analysis of grain boundary chemistry indicates preferential segregation of charged defects to grain boundary dislocations. These results offer direct proof that static dislocations in ionic materials can assume a net charge, and emphasize the importance of interactions between charged point, line, and planar defects in ionic materials. Efforts to understand grain boundary chemistry in terms of space charge theory, elastic misfit and nonequilibrium segregation are discussed for the Al2O3 system.

  18. Discovering the Role of Grain Boundary Complexions in Materials

    Energy Technology Data Exchange (ETDEWEB)

    Harmer, Martin P. [Lehigh Univ., Bethlehem, PA (United States)

    2015-03-19

    Grain boundaries are inherently an area of disorder in polycrystalline materials which define the transport and various other material properties. The relationship between the interfacial chemistry, structure and the material properties is not well understood. Among the various taxonomies for grain boundaries, Grain Boundary Complexion is a relatively new conceptual scheme that relates the structure and kinetic properties of grain boundaries. In this classification scheme, grain boundaries are considered to be distinct three dimensional (the thickness being considerably smaller as compared to the other two dimensions but nonetheless discernible) equilibrium thermodynamic phases abutted between two crystalline phases. The stability and structure of these interfacial phases are dictated by various thermodynamic variables such as temperature, stress (pressure), interfacial chemistry (chemical potential) and most importantly by the energies of the adjoining crystal surfaces. These phases are only stable within the constraint of the adjoining grains. Although these interfacial phases are not stable in bulk form, they can transform from one complexion to another as a function of various thermodynamic variables analogous to the behavior of bulk phases. Examples of different complexions have been reported in various publications. However, a systematic investigation exploring the existence of grain boundary complexions in material systems other than alumina remains to be done. Although the role of interfacial chemistry on grain boundary complexions in alumina has been addressed, a clear understanding of the underlying thermodynamics governing complexion formation is lacking. Finally, the effects of grain boundary complexions in bulk material properties are widely unknown. Factors above urge a thorough exploration of grain boundary complexions in a range of different materials systems The purpose of the current program is to verify the existence of grain boundary complexion

  19. Impedance spectroscopy of nanocrystalline MgFe2O4 and MnFe2O4 ferrite ceramics: Effect of grain boundaries on the electrical properties

    Directory of Open Access Journals (Sweden)

    Sekulić Dalibor L.

    2016-01-01

    Full Text Available Two ferrite ceramic materials, MgFe2O4 and MnFe2O4, were successfully fabricated by a conventional sintering of nanosized powders (at 1373 K for 2 h synthesized by soft mechanochemical route. The particle size and morphology of powders were studied using X-ray diffraction (XRD and transmission electron microscopy (TEM. XRD analysis was carried out for the determination of phase purity, crystal structure and average crystallite size of sintered ferrites. Both mechanosynthesized ferrite samples show mean crystallite sizes in the nm-range. Over the frequency range of 100 Hz to 1 MHz, impedance spectra of prepared ferrite ceramics are investigated at and above room temperature. Changes in the impedance plane plots with temperature have been discussed and correlated to the microstructure of materials. An equivalent circuit model is applied to explore the electrical parameters (resistance and capacitance associated with grains and grain boundaries. Complex impedance analysis indicates the dominance of grain boundary effects which control the overall electrical behaviour of studied ferrites. The decrease in grain boundary resistance with temperature suggests a thermally activated conduction mechanism. [Projekat Ministarstva nauke Republike Srbije, br. III43008 i br. III45003

  20. Fluid distribution in grain boundaries of natural fine-grained rock salt deformed at low shear stress: implications for rheology and transport properties

    Science.gov (United States)

    Desbois, G.; Urai, J. L.; De Bresser, J. H. P.

    2012-04-01

    We used a combination of broad ion beam (BIB) cross-sectioning and high resolution (cryogenic) SEM to image polished surfaces and corresponding pairs of fractured grain boundaries in an investigation of grain boundary (GB) microstructures and fluid distribution in naturally deformed halite from a salt glacier (Kum Quh, central Iran). At the scale of observations, four types of fluid or gas filled grain boundaries can be distinguished: (1) straight boundaries with thick (up to 10 µm) GB tubes (2) straight boundaries with narrow (about 50 nm) GB tubes (3) wavy (tens of µm wavelength) GB with isolated inclusions of a few µm, and (4) wavy (µm wavelength) GB with small (µm) isolated inclusions. Grain boundary fluid inclusions can have three types of morphologies: the inclusion of Type 1 is intruded completely in one grain, inclusion of Type 2 has its major part included in one grain with a minor part in the second grain and the inclusion of Type 3 is located in both grains. Solid second phases in GB are mainly euhedral anhydrite crystals. The mobility of the brine is shown after cutting the inclusions by BIB in vacuum and fine-grained halite forms efflorescence and precipitates on internal walls of inclusions. At cryogenic temperature, in-situ brine is seen as continuous film in GB of type (1) and (2), and in isolated inclusions in GB of type (3) and (4). The structure of halite-halite contact between isolated fluid inclusions in GB of type (3) and (4) is below the resolution of SEM. GB of type (3) and (4) are interpreted to have formed by healing of mobile fluid films. First results of deformation experiments on the same samples under shear stress corresponding to conditions of natural salt glacier, show very low strain rates (7.43x10-10 s-1 and 1x10-9 s-1), up to one order of magnitude below of expected strain rates by solution precipitation creep. Both microstructures and deformation experiments suggest interfacial energy-driven GB healing, in agreement with the

  1. Determination of grain boundary geometry using TEM

    Energy Technology Data Exchange (ETDEWEB)

    Jang, H.; Farkas, D. (Department of Materials Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061-0237 (United States)); De Hosson, J.T.M. (Department of Applied Physics, University of Groningen, Nijenborgh 18, 9747 AG, Groningen (Netherlands))

    1992-07-01

    An experimental method to obtain the grain boundary geometry using the transmission electron microscope is presented. The method allows {Sigma} determination including grain boundary plane orientation. In order to determine the specialness of the grain boundary, three different criteria for maximum allowable deviations from exact CSL misorientations were examined. We tested these three criteria from a statistical distribution of grain boundary types in terms of {Sigma}. We compared grain boundary distributions from other studies in Ni{sub 3}Al and found discrepancies among them. It seems that the discrepancy came from the different criteria for special boundaries in {Sigma} determination and different experimental procedures they used. The statistical distribution of grain boundary plane orientations showed that low {Sigma} boundaries ({Sigma}{lt}11) were oriented to the plane of high density of coincident sites.

  2. Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α-Fe

    Energy Technology Data Exchange (ETDEWEB)

    Tschopp, Mark A.; Solanki, K. N.; Gao, Fei; Sun, Xin; Khaleel, Mohammad A.; Horstemeyer, Mark

    2012-02-10

    The energetics and length scales associated with the interaction between point defects (vacancies and self-interstitial atoms) and grain boundaries in bcc Fe was explored. Molecular statics simulations were used to generate a grain boundary structure database that contained {approx}170 grain boundaries with varying tilt and twist character. Then, vacancy and self-interstitial atom formation energies were calculated at all potential grain boundary sites within 15 {angstrom} of the boundary. The present results provide detailed information about the interaction energies of vacancies and self-interstitial atoms with symmetric tilt grain boundaries in iron and the length scales involved with absorption of these point defects by grain boundaries. Both low- and high-angle grain boundaries were effective sinks for point defects, with a few low-{Sigma} grain boundaries (e.g., the {Sigma}3{l_brace}112{r_brace} twin boundary) that have properties different from the rest. The formation energies depend on both the local atomic structure and the distance from the boundary center. Additionally, the effect of grain boundary energy, disorientation angle, and {Sigma} designation on the boundary sink strength was explored; the strongest correlation occurred between the grain boundary energy and the mean point defect formation energies. Based on point defect binding energies, interstitials have {approx}80% more grain boundary sites per area and {approx}300% greater site strength than vacancies. Last, the absorption length scale of point defects by grain boundaries is over a full lattice unit larger for interstitials than for vacancies (mean of 6-7 {angstrom} versus 10-11 {angstrom} for vacancies and interstitials, respectively).

  3. Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α-Fe

    Science.gov (United States)

    Tschopp, M. A.; Solanki, K. N.; Gao, F.; Sun, X.; Khaleel, M. A.; Horstemeyer, M. F.

    2012-02-01

    The energetics and length scales associated with the interaction between point defects (vacancies and self-interstitial atoms) and grain boundaries in bcc Fe was explored. Molecular statics simulations were used to generate a grain boundary structure database that contained ≈170 grain boundaries with varying tilt and twist character. Then, vacancy and self-interstitial atom formation energies were calculated at all potential grain boundary sites within 15 Å of the boundary. The present results provide detailed information about the interaction energies of vacancies and self-interstitial atoms with symmetric tilt grain boundaries in iron and the length scales involved with absorption of these point defects by grain boundaries. Both low- and high-angle grain boundaries were effective sinks for point defects, with a few low-Σ grain boundaries (e.g., the Σ3{112} twin boundary) that have properties different from the rest. The formation energies depend on both the local atomic structure and the distance from the boundary center. Additionally, the effect of grain boundary energy, disorientation angle, and Σ designation on the boundary sink strength was explored; the strongest correlation occurred between the grain boundary energy and the mean point defect formation energies. Based on point defect binding energies, interstitials have ≈80% more grain boundary sites per area and ≈300% greater site strength than vacancies. Last, the absorption length scale of point defects by grain boundaries is over a full lattice unit larger for interstitials than for vacancies (mean of 6-7 Å versus 10-11 Å for vacancies and interstitials, respectively).

  4. Superfluidity of grain boundaries and supersolid behavior.

    Science.gov (United States)

    Sasaki, S; Ishiguro, R; Caupin, F; Maris, H J; Balibar, S

    2006-08-25

    When two communicating vessels are filled to a different height with liquid, the two levels equilibrate because the liquid can flow. We have looked for such equilibration with solid (4)He. For crystals with no grain boundaries, we see no flow of mass, whereas for crystals containing several grain boundaries, we detect a mass flow. Our results suggest that the transport of mass is due to the superfluidity of grain boundaries. PMID:16873608

  5. 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.

  6. 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

  7. 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)

  8. A mechanistic study of impurity segregation at silicon grain boundaries

    International Nuclear Information System (INIS)

    The segregation behavior of carbon and oxygen atoms at various silicon grain boundaries was studied using a combination of atomistic simulation and analytical modeling. First, quasi-lattice Grand Canonical Monte Carlo simulations were used to compute segregation isotherms as a function of grain boundary type, impurity atom loading level, and temperature. Next, the atomistic results were employed to regress different analytical segregation models and extract thermodynamic and structural properties. The multilayer Brunauer–Emmett–Teller (BET) isotherm was found to quantitatively capture all the simulation conditions probed in this work, while simpler, single layer models such as the Langmuir-McLean model did not. Some of the BET parameters, namely, the binding free energy of the first adsorption layer and the impurity holding capacity of each layer, were tested for correlation with various measures of grain boundary structure and/or mechanical properties. It was found that certain measures of the atomistic stress distribution correlate strongly with the first-layer binding free energy for substitutional carbon atoms, while common grain boundary identifiers such as sigma value and energy density are not useful in this regard. Preliminary analysis of the more complex case of interstitial oxygen segregation showed that similar measures based on atomistic stress also may be useful here, but more systematic correlative studies are needed to develop a comprehensive picture

  9. A mechanistic study of impurity segregation at silicon grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Käshammer, Peter; Sinno, Talid, E-mail: talid@seas.upenn.edu [Department of Chemical and Biomolecular Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104 (United States)

    2015-09-07

    The segregation behavior of carbon and oxygen atoms at various silicon grain boundaries was studied using a combination of atomistic simulation and analytical modeling. First, quasi-lattice Grand Canonical Monte Carlo simulations were used to compute segregation isotherms as a function of grain boundary type, impurity atom loading level, and temperature. Next, the atomistic results were employed to regress different analytical segregation models and extract thermodynamic and structural properties. The multilayer Brunauer–Emmett–Teller (BET) isotherm was found to quantitatively capture all the simulation conditions probed in this work, while simpler, single layer models such as the Langmuir-McLean model did not. Some of the BET parameters, namely, the binding free energy of the first adsorption layer and the impurity holding capacity of each layer, were tested for correlation with various measures of grain boundary structure and/or mechanical properties. It was found that certain measures of the atomistic stress distribution correlate strongly with the first-layer binding free energy for substitutional carbon atoms, while common grain boundary identifiers such as sigma value and energy density are not useful in this regard. Preliminary analysis of the more complex case of interstitial oxygen segregation showed that similar measures based on atomistic stress also may be useful here, but more systematic correlative studies are needed to develop a comprehensive picture.

  10. Transient solute drag in migrating grain boundaries

    International Nuclear Information System (INIS)

    Understanding the solute drag in migrating grain boundaries or interfaces has been a topic in materials research since Cahn's seminal paper in 1962. However, mostly steady-state solutions for solute segregation and drag in a migrating interface have been investigated. Here a new concept, based on the thermodynamic extremal principle, is introduced, which allows a detailed study of the transient processes in the migrating interface starting from a given initial configuration. The system is then described by two parameters, the first representing the amount of segregated solute in the grain boundary and the second the grain boundary position. Stability studies are performed using the perturbation concept. The model is demonstrated by simulations for a Fe-0.1 at.% Ni alloy taking different values for the grain boundary mobility and the driving force.

  11. Grain boundary strengthening in austenitic nitrogen steels

    International Nuclear Information System (INIS)

    The effect of nitrogen and carbon on the strengthening of the austenitic steel Cr18Ni16Mn10 by grain boundaries is studied. It is established in accordance with previous results that contrary to carbon nitrogen increases the coefficient k in the Hall-Petch equation markedly. Because of a pronounced planar slip induced by nitrogen and the absence of any noticeable segregation of nitrogen atoms at the grain boundaries, nitrogen austenite presents an excellent object for testing different existing models of grain boundary strengthening (pile-up, grain boundary dislocation sources, work hardening theories). Based on the analysis of available data and measurements of interaction between nitrogen (carbon) atoms and dislocations it is shown that the nitrogen effect can be attributed to a strong blocking of dislocation sources in grains adjacent to those where the slip started. (orig.)

  12. Preparation and properties of evaporated CdTe films compared with single crystal CdTe

    Science.gov (United States)

    Bube, R. H.

    The hot wall vacuum deposition system is discussed and is is good temperature tracking between the furnace core and the CdTe source itself are indicated. Homojunction cells prepared by HWVE deposition of n-CdTe on p-CdTe substrates show no significant change in dark or light properties after open circuit storage for the next 9 months. CdTe single crystal boules were grown with P, As and Cs impurity. For P impurity it appears that the segregation coefficient is close to unity, that the value of hole density is controlled by the P, and that growth with excess Cd gives slightly higher values of hole density than growth with excess Te. CdTe:As crystals appear similar to CdTe:P crystals.

  13. Electrical properties of single CdTe nanowires

    Directory of Open Access Journals (Sweden)

    Elena Matei

    2015-02-01

    Full Text Available Ion track, nanoporous membranes were employed as templates for the preparation of CdTe nanowires. For this purpose, electrochemical deposition from a bath containing Cd and Te ions was employed. This process leads to high aspect ratio CdTe nanowires, which were harvested and placed on a substrate with lithographically patterned, interdigitated electrodes. Focused ion beam-induced metallization was used to produce individual nanowires with electrical contacts and electrical measurements were performed on these individual nanowires. The influence of a bottom gate was investigated and it was found that surface passivation leads to improved transport properties.

  14. Relationship between lattice mismatch and ionic conduction of grain boundary in YSZ

    Institute of Scientific and Technical Information of China (English)

    Fei Ye; Chunyu Yin; Dingrong Ou; Toshiyuki Mori

    2014-01-01

    The grain boundary plays an important role in the electrical behaviors of solid oxide electrolytes for solid state fuel cells. To reveal the relationship between the structure and the ionic conductivity of grain boundary, the conductive properties of {1 1 1} and {1 1 0} twist grain boundaries in 8 mol%yttria-stabilized zirconia have been examined. These boundaries have a series ofΣvalues defined by the coincident site lattice model. It has been found that the activation energy of{1 1 1}twist grain boundary increases and then decreases with theΣvalue, while that of the{1 1 0}boundary shows an opposite trend. It is suggested that the properties can reflect the balance of the effects of lattice mismatch on the diffusion ability of oxygen vacancies and the segregation of oxygen vacancies and Y3 þ ions. Therefore, the properties in polycrystalline electrolyte can be adjusted by controlling the grain boundary structures.

  15. 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.

  16. SIMULATIVE INVESTIGATION OF GRAIN BOUNDARIES IN NiAl ALLOY

    Institute of Scientific and Technical Information of China (English)

    1999-01-01

    Using embedded atom potentials and molecular static relaxation method or Monte Carlo relaxation method, the grain boundary atomic structures of a series of [100], [110] and [111] symmetric tilt grain boundaries in NiAl with different geometrical indexes and compositions were studied. The grain boundary energies, grain boundary cohesive energies and point defects formation energies at the grain boundary were calculated. The results show that the grain boundaries of NiAl alloy have a periodic unit structure. Grain boundary energies of Al rich grain boundary is very high, but the cohesive energies are lower than those of others. The interaction of point defects and grain boundaries shows that grain boundaries incline to absorb point defects to decrease their orders and to relax the distortions caused by point defects. The boundary atomic structures relaxed by Monte Carlo method show that the disorder of them, grain boundary energies and cohesive energies increase with increasing temperature.

  17. 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.

  18. 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

  19. Towards effective analysis of large grain boundary data sets

    Science.gov (United States)

    Glowinski, K.; Morawiec, A.

    2015-04-01

    Grain boundaries affect properties of polycrystals. Novel experimental techniques for three-dimensional orientation mapping give new opportunities for studies of this influence. Large networks of boundaries can be analyzed based on all five ’macroscopic’ boundary parameters. We demonstrate benefits of applying two methods for improving these analyses. The fractions of geometrically special boundaries in ferrite are estimated based on ’approximate’ distances to the nearest special boundaries; by using these parameters, the times needed for processing boundary data sets are shortened. Moreover, grain-boundary distributions for nickel are obtained using kernel density estimation; this approach leads to distribution functions more accurate than those obtained based on partition of the space into bins.

  20. Grain Boundary Effects in Solid Oxide Electrolytes

    Science.gov (United States)

    Ng, Mai

    Ion conducting ceramics are essential in applications such as solid oxide fuel cells and oxygen sensors. Traditional 8 mol% yttria-stabilized zirconia (8YSZ) solid oxide electrolytes operate at high temperatures (850°C-1000°C) to achieve high ionic conductivity (> 0.1 Scm-1 at 1000°C) by oxygen ion diffusion via vacancies. Operation at such temperatures requires high temperature electrode materials and shortens device lifetime due to interdiffusion and reactions at electrode/electrolyte interfaces. These concerns drive research in current systems and alternative materials to improve ionic conductivity at reduced operating temperatures. This research considers how grain size and grain boundary phases affect three electrolyte materials with different ion diffusion mechanisms. First, the conductivity of ultra-fine grained two-step sintered and large grained conventional sintered 8YSZ are compared to determine if enhanced ionic conductivity occurs supporting the theory that ion blocking impurities in grain boundaries are diluted with decreasing grain size. Second, apatite-type lanthanide silicates (Ln9.33(SiO4)6O2) which exhibit anisotropic interstitial oxygen diffusion at intermediate temperatures (400°C-800°C) are studied to determine whether grain boundaries detrimentally affect conductivity. Lastly, proton conducting La-monazite (LaPO4) is evaluated to determine the role of Sr-doping (up to 10% substitution of La with Sr) on grain size and conductivity as well as the effect of sintering in air or water vapor on the formation of intergranular phases rich in Sr and P. This research investigates grain boundary effects in three solid oxide electrolyte materials with the goal of understanding how grain boundaries affect ionic conductivity and the atomistic behavior governing these different diffusion mechanisms.

  1. Grain boundaries in Cu(In,Ga)(Se,S){sub 2} thin-film solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Rau, Uwe [Forschungszentrum Juelich, IEF5-Photovoltaik, Juelich (Germany); Taretto, Kurt [Universidad Nacional del Comahue, Dto. de Electrotecnia, Buenos Aires, Neuquen (Argentina); Siebentritt, Susanne [Universite du Luxembourg, Luxembourg (Luxembourg)

    2009-07-15

    The paper reviews the current status of the research on grain boundaries in polycrystalline Cu(In,Ga)(S,Se){sub 2} alloys used as absorber materials for thin-film solar cells. We discuss the different concepts that are available to explain the relatively low electronic activity of grain boundaries in these materials. Numerical simulations that have been undergone so far to model the polycrystalline solar cells are briefly summarized. In addition, we give an overview on the experiments that have been conducted so far to elucidate the structural, defect-chemical, and electronic properties of grain boundaries in Cu(In,Ga)(S,Se){sub 2} thin-films. (orig.)

  2. Assessment of grain boundary segregation inducing intergranular fracture

    International Nuclear Information System (INIS)

    Intergranular fracture is often attributed to grain boundary embrittlement resulting from the segregation of some embrittling elements. Consequently, it is often associated with catastrophic premature brittle fracture, in particular with respect to the more common transgranular cleavage fracture. One of the embrittling elements known to promote intergranular fracture of reactor pressure vessel steels under irradiation is phosphorus, even without hardening. To better assess the effect of intergranular grain boundary segregation on the mechanical properties of reactor pressure vessel steels, an experimental program was carried out on an embrittled steel through a step cooling heat treatment. This reversible temper embrittlement treatment consists of gradually cooling the steel in the range 600-400 deg. C with increasing time resulting in phosphorus segregation to grain boundaries. Tensile, Charpy impact and fracture toughness tests were performed in both as received and step cooled condition, together with scanning electron microscopy examination to reveal the fracture mode. The results show that intergranular fracture is not as catastrophic as originally thought. Crack instability is clearly higher during transgranular cleavage than intergranular fracture. The interpretation of experimental results based on the Charpy impact test can be biased by the ductile fracture contribution. Experimental data including both Charpy impact and fracture toughness could be analyzed in a consistent way allowing for an improved interpretation. (authors)

  3. Surface transition on ice induced by the formation of a grain boundary.

    Directory of Open Access Journals (Sweden)

    Christian Pedersen

    Full Text Available Interfaces between individual ice crystals, usually referred to as grain boundaries, play an important part in many processes in nature. Grain boundary properties are, for example, governing the sintering processes in snow and ice which transform a snowpack into a glacier. In the case of snow sintering, it has been assumed that there are no variations in surface roughness and surface melting, when considering the ice-air interface of an individual crystal. In contrast to that assumption, the present work suggests that there is an increased probability of molecular surface disorder in the vicinity of a grain boundary. The conclusion is based on the first detailed visualization of the formation of an ice grain boundary. The visualization is enabled by studying ice crystals growing into contact, at temperatures between -20°C and -15°C and pressures of 1-2 Torr, using Environmental Scanning Electron Microscopy. It is observed that the formation of a grain boundary induces a surface transition on the facets in contact. The transition does not propagate across facet edges. The surface transition is interpreted as the spreading of crystal dislocations away from the grain boundary. The observation constitutes a qualitatively new finding, and can potentially increase the understanding of specific processes in nature where ice grain boundaries are involved.

  4. The influence of grain boundary structure on the penetration of gallium into aluminum grain boundaries

    Science.gov (United States)

    Hugo, Richard Charles

    1998-12-01

    Liquid Metal Embrittlement is a form of environmental embrittlement that dramatically reduces the fracture toughness of many metals and alloys. It occurs when surfaces of certain solid metals are wet by certain liquid metals. The Al-Ga system provides a remarkable example of intergranular attack. The Al-Ga equilibrium phase diagram reveals no intermetallic compounds and very limited mutual solubilities, which implies that interactions between Al and Ga should be minimal. Yet when liquid Ga wets the surface of an unstressed Al specimen, the Ga will penetrate the Al grain boundaries, replacing each boundary with a liquid layer. The driving force is generally considered to be the reduction in energy when a grain boundary is replaced by two Ga-Al interfaces. Once an Al sample has been penetrated by Ga, it fails at almost no load. In this dissertation, in-situ Transmission Electron Microscope (TEM) studies are presented that elucidate the physical nature of the Ga penetration front. Although many of the TEM specimens were bicrystals, all but one of the grain boundaries studied were "general" boundaries; that is, they were low symmetry boundaries with high-index rotation axes, and no low-index planes common to both grains. Since the atomic structure of these grain boundaries cannot be resolved experimentally, atomistic computer models were constructed to assist in interpreting TEM results. TEM observations indicated that the penetration front is a line defect, possessing a stress field that interacts with lattice dislocations. The penetration front was also observed to interact with structural variations within the grain boundary. Interactions with lattice dislocations were used to estimate the penetration front thickness. Penetration speeds were not found to be determined by grain boundary energy or grain boundary excess volume. Penetration speeds were, however, found to depend qualitatively on the presence of penetration barriers in the grain boundary.

  5. Grain-boundary structures in hexagonal materials: Coincident and near coincident grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Farkas, D. (Virginia Polytechnic Inst. and State Univ., Blacksburg, VA (United States). Dept. of Materials Science and Engineering)

    1994-07-01

    Embedded atom method (EAM) simulations of the structure of grain boundaries in hexagonal metal, are presented. The simulations use recently developed interatomic potentials for Ti and Co. Structures were calculated for various symmetrical tilt boundaries with the [1,100] tilt axis. The structures obtained for both metals are very similar. The energies for the Co boundaries are higher than those for Ti by a factor of 2. The structural unit model was applied to the computed grain-boundary structures in these hexagonal materials. As in cubic materials, the structural unit model can describe a series of symmetrical tilt coincident boundaries. In addition, when the coincidence ratio in the grain-boundary plane varies with the c/a ratio, a structural unit-type model can describe the variation of grain-boundary structure with c/a ratio. This model is adequate for describing series of symmetrical tilt boundaries with the grain-boundary plane oriented perpendicular to a fixed crystallographic direction and varying c/a ratios. For the structures of the so-called near coincident boundaries that appear in these materials, it was concluded that near coincident boundaries behave similarly to exact coincidence boundaries if there is a coincident periodic structure in the grain-boundary plane. This may occur even without a three-dimensional (3-D) coincident site lattice.

  6. Analytical model for intergrain expansion and cleavage: random grain boundaries

    International Nuclear Information System (INIS)

    A description of rigid-body grain boundary relaxation and cleavage in tungsten is performed using a pair-wise Morse interatomic potential in real and reciprocal spaces. Cleavage energies and grain boundary dilatation of random grain boundaries were formulated and computed using atomic layer interaction energies. These values were determined using a model for a relaxed random grain boundary that consists of rigid grains on either side of the boundary plane that are allowed to float to reach the equilibrium position. Expressions are given that describe in real space the energy of interatomic interaction on random grain boundaries with twist orientation. It was shown that grain-boundary expansion and cleavage energies of the most widespread random grain boundaries are mainly determined by grain boundary atomic density

  7. Large-scale experimental and theoretical study of graphene grain boundary structures

    Science.gov (United States)

    Ophus, Colin; Shekhawat, Ashivni; Rasool, Haider; Zettl, Alex

    2015-11-01

    We have characterized the structure of 176 different single-layer graphene grain boundaries grown with chemical vapor deposition using >1000 experimental high-resolution transmission electron microscopy images using a semiautomated structure processing routine. We introduce an algorithm for generating grain boundary structures for a class of hexagonal two-dimensional materials and use this algorithm and molecular dynamics to simulate the structure of >79 000 linear graphene grain boundaries covering 4122 unique orientations distributed over the entire parameter space. The dislocation content and structural properties are extracted from all experimental and simulated boundaries, and various trends are explored. We find excellent agreement between the simulated and experimentally observed grain boundaries. Our analysis demonstrates the power of a statistically significant number of measurements as opposed to a small number of observations in atomic science.

  8. High-strength chemical-vapor-deposited graphene and grain boundaries.

    Science.gov (United States)

    Lee, Gwan-Hyoung; Cooper, Ryan C; An, Sung Joo; Lee, Sunwoo; van der Zande, Arend; Petrone, Nicholas; Hammerberg, Alexandra G; Lee, Changgu; Crawford, Bryan; Oliver, Warren; Kysar, Jeffrey W; Hone, James

    2013-05-31

    Pristine graphene is the strongest material ever measured. However, large-area graphene films produced by means of chemical vapor deposition (CVD) are polycrystalline and thus contain grain boundaries that can potentially weaken the material. We combined structural characterization by means of transmission electron microscopy with nanoindentation in order to study the mechanical properties of CVD-graphene films with different grain sizes. We show that the elastic stiffness of CVD-graphene is identical to that of pristine graphene if postprocessing steps avoid damage or rippling. Its strength is only slightly reduced despite the existence of grain boundaries. Indentation tests directly on grain boundaries confirm that they are almost as strong as pristine. Graphene films consisting entirely of well-stitched grain boundaries can retain ultrahigh strength, which is critical for a large variety of applications, such as flexible electronics and strengthening components. PMID:23723231

  9. Effect of grain boundary on the mechanical behaviors of irradiated metals: a review

    Science.gov (United States)

    Xiao, XiaZi; Chu, HaiJian; Duan, HuiLing

    2016-06-01

    The design of high irradiation-resistant materials is very important for the development of next-generation nuclear reactors. Grain boundaries acting as effective defect sinks are thought to be able to moderate the deterioration of mechanical behaviors of irradiated materials, and have drawn increasing attention in recent years. The study of the effect of grain boundaries on the mechanical behaviors of irradiated materials is a multi-scale problem. At the atomic level, grain boundaries can effectively affect the production and formation of irradiation-induced point defects in grain interiors, which leads to the change of density, size distribution and evolution of defect clusters at grain level. The change of microstructure would influence the macroscopic mechanical properties of the irradiated polycrystal. Here we give a brief review about the effect of grain boundaries on the mechanical behaviors of irradiated metals from three scales: microscopic scale, mesoscopic scale and macroscopic scale.

  10. 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

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

    International Nuclear Information System (INIS)

    Large depression of Tc at 7 degree [100] tilt grain boundaries was observed in bulk Bi2Sr2CaCu2O8+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 Tc-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 Tc congruent 68 K. copyright 1997 American Institute of Physics

  12. 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)

    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 YBa2Cu3O7-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.)

  13. A TEM and DLTS study of a near. Sigma. 25 CdTe bicrystal

    Energy Technology Data Exchange (ETDEWEB)

    Wang, N.; Haasen, P. (Inst. fuer Metallphysik, Univ. Goettingen (Germany))

    1991-11-16

    Cadmium precipitates are observed at the grain boundary (GB) of a CdTe bicrystal by means of transmission electron microscopy (TEM). In a simple model based on the theory of electron hopping, electrons can be excited by thermal activation and flow from boundary states to precipitates in the boundary. This model gives, in particular, a simple explanation for the emission properties of the precipitates, as determined by deep-level-transient spectroscopy (DLTS) on the bicrystal. (orig.).

  14. Micromechanical testing of stress corrosion cracking of individual grain boundaries

    International Nuclear Information System (INIS)

    Grain boundaries of different misorientation and chemistry have differing susceptibilities to stress corrosion cracking but carrying out mechanical tests on individual grain boundaries of known character has until now been very difficult. We present a method for manufacturing specimens containing a single grain boundary (in 304 stainless steel) using focused ion beam machining. A nanoindenter/atomic force microscope was used to drive controlled grain boundary crack growth under load in an active solution. Scanning electron microscopy examination confirmed the growth of the crack along the grain boundary.

  15. Grain Boundary Traction Signatures: Quantitative Predictors of Dislocation Emission

    Science.gov (United States)

    Li, Ruizhi; Chew, Huck Beng

    2016-08-01

    We introduce the notion of continuum-equivalent traction fields as local quantitative descriptors of the grain boundary interface. These traction-based descriptors are capable of predicting the critical stresses to trigger dislocation emissions from ductile ⟨110 ⟩ symmetrical-tilt nickel grain boundaries. We show that Shockley partials are emitted when the grain boundary tractions, in combination with external tensile loading, generate a resolved shear stress to cause dislocation slip. The relationship between the local grain boundary tractions and the grain boundary energy is established.

  16. Influence of Grain Boundary on Melting

    Institute of Scientific and Technical Information of China (English)

    王暾; 周富信; 刘曰武

    2001-01-01

    The temperature behaviour of an Al bicrystal with surfaces consisting of (110) and (111) crystals is simulated using molecular dynamics. The result shows that the (110) crystal losses its crystalline order at 820K, whereas the disorder does not propagate through the (111) crystal at this temperature. Instead, some disordered atoms are recrystallized into the (111) crystal and the initial grain boundary changes into a stable order-disorder interface. Thus, it was discovered that at a temperature near its melting point, the (111) crystal grew and obstructed the propagation of disorder. Such an obstruction is helpfulfor understanding melting.

  17. Atom probe study of grain boundary segregation in technically pure molybdenum

    International Nuclear Information System (INIS)

    Molybdenum, a metal with excellent physical, chemical and high-temperature properties, is an interesting material for applications in lighting-technology, high performance electronics, high temperature furnace construction and coating technology. However, its applicability as a structural material is limited because of the poor oxidation resistance at high temperatures and a brittle-to-ductile transition around room temperature, which is influenced by the grain size and the content of interstitial impurities at the grain boundaries. Due to the progress of the powder metallurgical production during the last decades, the amount of impurities in the current quality of molybdenum has become so small that surface sensitive techniques are not applicable anymore. Therefore, the atom probe, which allows the detection of small amounts of impurities as well as their location, seems to be a more suitable technique. However, a site-specific specimen preparation procedure for grain boundaries in refractory metals with a dual focused ion beam/scanning electron microscope is still required. The present investigation describes the development and successful application of such a site-specific preparation technique for grain boundaries in molybdenum, which is significantly improved by a combination with transmission electron microscopy. This complimentary technique helps to improve the visibility of grain boundaries during the last preparation steps and to evidence the presence of grain and subgrain boundaries without segregants in atom probe specimens. Furthermore, in industrially processed and recrystallized molybdenum sheets grain boundary segregation of oxygen, nitrogen and potassium is successfully detected close to segregated regions which are believed to be former sinter pores. - Highlights: • First study of grain boundary segregation in molybdenum by atom probe • Site-specific preparation technique by FIB and TEM successfully developed • Grain boundary segregation of

  18. 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.

  19. EFFECTS OF MODIFICATION OF THE CARBIDE CHARACTERISTICS THROUGH GRAIN BOUNDARY SERRATION ON CREEP-FATIGUE LIFE IN AUSTENITIC STAINLESS STEELS

    Institute of Scientific and Technical Information of China (English)

    K.J.Kim; H.U.Hong; K.S.Min; S.W.Nam

    2004-01-01

    Modification of the carbide characteristics through the grain boundary serration is investigated, using an AISI 316 and 304 stainless steels. In both steels, triangular carbides were observed at straight grain boundaries while planar carbides vere observed at the serrated grain boundaries. The serrated grain boundary energy is observed to be much lower than that of the straight one. Therefore, the carbide morphology is found to be changed from triangular to planar along the serrated boundary to reduce the interfacial energy between the carbide and the matrix. The creep-fatigue properties of these steels at 873K have been investigated. The creep-fatigue life of the sample vith planar carbide at the serrated grain boundary was found to be much longer than that with triangular carbide at the straight one. These results imply that the planar carbides with lower interfacial energy have higher cavitation resistance, resulting in the retardation of cavity nucleation and growth to increase creep-fatigue life.

  20. Randomized Grain Boundary Liquid Crystal Phase

    Science.gov (United States)

    Chen, D.; Wang, H.; Li, M.; Glaser, M.; Maclennan, J.; Clark, N.

    2012-02-01

    The formation of macroscopic, chiral domains, in the B4 and dark conglomerate phases, for example, is a feature of bent-core liquid crystals resulting from the interplay of chirality, molecular bend and molecular tilt. We report a new, chiral phase observed in a hockey stick-like liquid crystal molecule. This phase appears below a smectic A phase and cools to a crystal phase. TEM images of the free surface of the chiral phase show hundreds of randomly oriented smectic blocks several hundred nanometers in size, similar to those seen in the twist grain boundary (TGB) phase. However, in contrast to the TGB phase, these blocks are randomly oriented. The characteristic defects in this phase are revealed by freeze-fracture TEM images. We will show how these defects mediate the randomized orientation and discuss the intrinsic mechanism driving the formation of this phase. This work is supported by NSF MRSEC Grant DMR0820579 and NSF Grant DMR0606528.

  1. 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.

  2. Relationship between lattice mismatch and ionic conduction of grain boundary in YSZ

    Directory of Open Access Journals (Sweden)

    Fei Ye

    2014-02-01

    Full Text Available The grain boundary plays an important role in the electrical behaviors of solid oxide electrolytes for solid state fuel cells. To reveal the relationship between the structure and the ionic conductivity of grain boundary, the conductive properties of {1 1 1} and {1 1 0} twist grain boundaries in 8 mol% yttria-stabilized zirconia have been examined. These boundaries have a series of Σ values defined by the coincident site lattice model. It has been found that the activation energy of {1 1 1} twist grain boundary increases and then decreases with the Σ value, while that of the {1 1 0} boundary shows an opposite trend. It is suggested that the properties can reflect the balance of the effects of lattice mismatch on the diffusion ability of oxygen vacancies and the segregation of oxygen vacancies and Y3+ ions. Therefore, the properties in polycrystalline electrolyte can be adjusted by controlling the grain boundary structures.

  3. Effect of molybdenum on grain boundary segregation in Incoloy 901 superalloy

    International Nuclear Information System (INIS)

    Highlights: ► Grain boundary segregation in superalloys can be decreased by controlling of the chemical composition of alloys. ► One of the most effective element on decreasing of grain boundary segregation is Molybdenum. ► The Mo addition up to 6.7 % have a suitable effect on decreasing of grain boundary segregation of other elements.. ► The partitioning coefficients of all elements except Fe and Ni are less than one. - Abstract: In this paper, the effect of molybdenum on the grain boundary segregation of other elements was studied in Incoloy 901 superalloy. Initially, five alloys were prepared with different percentages of Mo by using a vacuum induction furnace. Then, these alloys were remelted by Electro-slag remelting (ESR) process and after homogenizing at 1160 °C for 2 h followed by air cooling, were rolled. The effect of Mo on segregation of elements was evaluated with Scanning Electron Microscopy, Linear Analysis, and the mechanical tests. The results showed that the grain boundary segregations of elements in Incoloy 901 superalloy were decreased by increasing of molybdenum content up to 6.7% and the mechanical properties (tensile and hardness properties) were improved. Also, the segregations of elements were increased by increasing the percentage of Mo from 6.7 to 7.5, and the mechanical properties were reduced

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

    Science.gov (United States)

    Ly, Thuc Hue; Chiu, Ming-Hui; Li, Ming-Yang; Zhao, Jiong; Perello, David J; Cichocka, Magdalena Ola; Oh, Hye Min; Chae, Sang Hoon; Jeong, Hye Yun; Yao, Fei; Li, Lain-Jong; Lee, Young Hee

    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. PMID:25343242

  5. 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).

  6. Atomistic studies of grain boundaries and heterophase interfaces in alloys and compounds. Final report, July 1987-August 1998

    Energy Technology Data Exchange (ETDEWEB)

    Vitek, Vaclav

    1998-08-01

    The overarching goal of the research supported by this grant was investigation of the structure and properties of interfaces in multicomponent systems by atomistic modeling. Initially, the research was devoted to studies of segregation to grain boundaries in binary disordered alloys. The next step was then studies of the structure and properties of grain boundaries in ordered compounds, specifically Ni3Al and NiAl, and grain boundary segregation in these compounds in the case of off-stoichiometry. Finally, the structure of Nb/sapphire interfaces, in particular the core configurations of the misfit dislocations, was studied.

  7. Grain-boundary layering transitions and phonon engineering

    Science.gov (United States)

    Rickman, J. M.; Harmer, M. P.; Chan, H. M.

    2016-09-01

    We employ semi-grand canonical Monte Carlo simulation to investigate layering transitions at grain boundaries in a prototypical binary alloy. We demonstrate the existence of such transitions among various interfacial states and examine the role of elastic fields in dictating state equilibria. The results of these studies are summarized in the form of diagrams that highlight interfacial state coexistence in this system. Finally, we examine the impact of layering transitions on the phononic properties of the system, as given by the specific heat and, by extension, the thermal conductivity. Thus, it is suggested that by inducing interfacial layering transitions via changes in temperature or pressure, one can thereby engineer thermodynamic and transport properties in materials.

  8. 第一性原理方法研究He掺杂Al晶界力学性质%The first principles study on mechanical properties of He doped grain boundary of Al

    Institute of Scientific and Technical Information of China (English)

    王晓中; 林理彬; 何捷; 陈军

    2011-01-01

    According to the first principles methods, we theoretically study the mechanical properties of He doped Al∑3 grain boundary (GB). Our results show that He has the lowest formation energy 2. 942 eV in GB and low segregation energy 0. 085 eV from bulk to GB. Under the extending tensile, the clean GB has a theoretical strength of 8.95 GPa, and the crack appears first from the GB. While, after the He doping, the tensile strength reduces to 7.14 GPa, and one fiat effect is present in the curve of strain-stress. By analyzing the variation of the bond-length and the charge distribution, we believe that He-induced reduction of tensile strength is probably ascribed to the weaker interaction between He and Al atoms as well as the weakening Al-Al bonds, owing to the charge screening by full-shell electron structure of He.%基于密度泛函理论方法,本文开展了氦掺杂Al∑3((111)/180°)晶界数值模拟拉伸试验,计算结果表明,He在晶界中最低杂质形成能为2.942eV,偏析到晶界的偏析能为0.085eV;在拉伸条件下,清洁二∑3晶界的理论拉伸强度为9.65GPa,拉伸断裂从晶界界面开始;而He掺杂后,晶界的理论拉伸强度下降到7.14GPa,在断裂发生前应力曲线中出现平台效应,拉伸断裂从包含He杂质的界面开始.通过对比键长和电荷密度分布,本文认为He的满壳层电子结构一方面导致了He与Al之间仅有弱的电荷相互作用,另一方面He

  9. Structure and chemistry of grain boundaries in SiO2-doped TZP

    Directory of Open Access Journals (Sweden)

    Yuichi Ikuhara, Takahisa Yamamoto, Akihide Kuwabara, Hidehiro Yoshida and Taketo Sakuma

    2001-01-01

    Full Text Available The addition of glass phase can control the grain boundary structure and hence the mechanical properties of tetragonal zirconia polycrystals (TZP. To reveal the effect of the glass dopant on the high-temperature deformation behavior of TZP, SiO2-doped TZP, (SiO2–Al2O3-doped TZP, (SiO2–MgO-doped TZP and undoped TZP were prepared and their grain boundary structure, chemical composition and chemical bonding state were investigated by high resolution electron microscopy (HREM, energy dispersive X-ray spectroscopy (EDS and electron energy loss spectroscopy (EELS using a field-emission-type transmission electron microscope (FE-TEM. It was found that no amorphous film was formed along the grain boundaries in any of the specimens examined, but amorphous pockets formed at multiple grain boundary junctions in three kinds of glass-doped specimens. In the glass-doped specimens, the segregation of yttrium, silicon and the added metal ions (Al3+ or Mg2+ was observed over a width of several nm across the grain boundaries. The addition of pure SiO2 much enhanced the ductility in TZP, although further addition of a small amount of Al2O3 or MgO to SiO2 phase resulted in a marked reduction in the tensile ductility of SiO2-doped TZP. EELS measurements and molecular orbital (MO calculations using a cluster model revealed that the ductility of TZP was related to the bond overlap population (BOP at the grain boundaries, which was influenced by the kinds of segregated dopants. That is, the presence of Si4+ increases the BOP, strengthening the grain boundary bonding strength and thus preventing cavity formation, but Al3+ and Mg2+ decrease the BOP, enhancing the grain boundary cavitation and thus reducing the ductility. Furthermore, the dynamic behavior of SiO2 in TZP was observed using a TEM in situ heating technique, and the results supported the fact that that Si segregates along the grain boundaries.

  10. 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...

  11. Diffusion behaviors of helium atoms at two Pd grain boundaries

    Institute of Scientific and Technical Information of China (English)

    XIA Ji-xing; HU Wang-yu; YANG Jian-yu; AO Bing-yun

    2006-01-01

    The diffusion behaviors of helium atoms at two symmetric grain boundaries (Σ5{210} and Σ3 {112}) of Pd were investigated using molecular dynamics simulations through an analytical embedded-atom method(MAEAM) model. The simulations demonstrate that the interstitial helium atoms are easily trapped at the grain boundaries and precipitated into clusters. Due to the closed-shell electronic configurations of both helium and palladium,Pd grain boundaries yield strong capability of retaining helium atoms. By calculating the mean square displacements(MSD) of an interstitial helium atom at the grain boundaries,the diffusion coefficients were determined,and the linear fits to Arrhenius relation. The diffusion activation energies of interstitial helium atom at these two Pd grain boundaries were also evaluated.

  12. Atomistic aspects of crack propagation along high angle grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Farkas, D. [Virginia Polytechnic Inst. and State Univ., Blacksburg, VA (United States). Dept. of Materials Science and Engineering

    1997-12-31

    The author presents atomistic simulations of the crack tip configuration near a high angle {Sigma} = 5 [001](210) symmetrical tilt grain boundary in NiAl. The simulations were carried out using molecular statics and embedded atom (EAM) potentials. The cracks are stabilized near a Griffith condition involving the cohesive energy of the grain boundary. The atomistic configurations of the tip region are different in the presence of the high angle grain boundary than in the bulk. Three different configurations of the grain boundary were studied corresponding to different local compositions. It was found that in ordered NiAl, cracks along symmetrical tilt boundaries show a more brittle behavior for Al rich boundaries than for Ni-rich boundaries. Lattice trapping effects in grain boundary fracture were found to be more significant than in the bulk.

  13. Pipe and grain boundary diffusion of He in UO2

    Science.gov (United States)

    Galvin, C. O. T.; Cooper, M. W. D.; Fossati, P. C. M.; Stanek, C. R.; Grimes, R. W.; Andersson, D. A.

    2016-10-01

    Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion in \\text{U}{{\\text{O}}2} . Calculations were carried out for the {1 0 0}, {1 1 0} and {1 1 1} edge dislocations, the screw dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity as a function of distance from the dislocation core and grain boundaries was investigated for the temperature range 2300-3000 K. An enhancement in diffusivity was predicted within 20 Å of the dislocations or grain boundaries. Further investigation showed that He diffusion in the edge dislocations follows anisotropic behaviour along the dislocation core, suggesting that pipe diffusion occurs. An Arrhenius plot of He diffusivity against the inverse of temperature was also presented and the activation energy calculated for each structure, as a function of distance from the dislocation or grain boundary.

  14. Linking stress-driven microstructural evolution in nanocrystalline aluminium with grain boundary doping of oxygen.

    Science.gov (United States)

    He, Mo-Rigen; Samudrala, Saritha K; Kim, Gyuseok; Felfer, Peter J; Breen, Andrew J; Cairney, Julie M; Gianola, Daniel S

    2016-01-01

    The large fraction of material residing at grain boundaries in nanocrystalline metals and alloys is responsible for their ultrahigh strength, but also undesirable microstructural instability under thermal and mechanical loads. However, the underlying mechanism of stress-driven microstructural evolution is still poorly understood and precludes rational alloy design. Here we combine quantitative in situ electron microscopy with three-dimensional atom-probe tomography to directly link the mechanics and kinetics of grain boundary migration in nanocrystalline Al films with the excess of O atoms at the boundaries. Site-specific nanoindentation leads to grain growth that is retarded by impurities, and enables quantification of the critical stress for the onset of grain boundary migration. Our results show that a critical excess of impurities is required to stabilize interfaces in nanocrystalline materials against mechanical driving forces, providing new insights to guide control of deformation mechanisms and tailoring of mechanical properties apart from grain size alone. PMID:27071458

  15. Grain boundary premelting and activated sintering in binary refractory alloys

    Science.gov (United States)

    Shi, Xiaomeng

    Quasi-liquid intergranular film (IGF) which has been widely observed in ceramic systems can persist into sub-solidus region whereby an analogy to Grain boundary (GB) premelting can be made. In this work, a grain boundary (GB) premelting/prewetting model in a metallic system was firstly built based on the Benedictus' model and computational thermodynamics, predicting that GB disordering can start at 60-85% of the bulk solidus temperatures in selected systems. This model quantitatively explains the long-standing mystery of subsolidus activated sintering in W-Pd, W-Ni, W-Co, W-Fe and W-Cu, and it has broad applications for understanding GB-controlled transport kinetics and physical properties. Furthermore, this study demonstrates the necessity of developing GB phase diagrams as a tool for materials design. Subsequently, Grain boundary (GB) wetting and prewetting in Ni-doped Mo are systematically evaluated via characterizing well-quenched specimens and thermodynamic modeling. In contrast to prior reports, the delta-NiMo phase does not wet Mo GBs in the solid state. In the solid-liquid two-phase region, the Ni-rich liquid wets Mo GBs completely. Furthermore, high-resolution transmission electron microscopy demonstrates that nanometer-thick quasi-liquid IGFs persist at GBs into the single-phase region where the bulk liquid phase is no longer stable; this is interpreted as a case of GB prewetting. An analytical thermodynamic model is developed and validated, and this model can be extended to other systems. Furthermore, the analytical model was refined based upon Beneditus' model with correction in determining interaction contribution of interfacial energy. A calculation-based GB phase diagram for Ni-Mo binary system was created and validated by comparing with GB diffusivities determined through a series of controlled sintering experiments. The dependence of GB diffusivity on doping level and temperature was examined and compared with model-predicted GB phase diagram. The

  16. Supercurrent through cuprate grain boundaries in the presence of strong correlations

    Energy Technology Data Exchange (ETDEWEB)

    Wolf, Fabian Alexander; Graser, Siegfried; Loder, Florian; Kopp, Thilo [Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135 Augsburg (Germany)

    2012-07-01

    Strong correlations are known to severely reduce the mobility of charge carriers near half-filling and thus have an important influence on the current carrying properties of grain boundaries in high-T{sub c} cuprates. We apply a Gutzwiller method to investigate the critical current through microscopically reconstructed grain boundaries for a wide range of misalignment angles. In good agreement with experimental data, we find a reduction of the current by one order of magnitude as compared to an analogous weak coupling evaluation. This reduction emerges from the interplay of charge fluctuations and strong correlations.

  17. Electrical properties of single CdTe nanowires

    OpenAIRE

    Elena Matei; Camelia Florica; Andreea Costas; María Eugenia Toimil-Molares; Ionut Enculescu

    2015-01-01

    Ion track, nanoporous membranes were employed as templates for the preparation of CdTe nanowires. For this purpose, electrochemical deposition from a bath containing Cd and Te ions was employed. This process leads to high aspect ratio CdTe nanowires, which were harvested and placed on a substrate with lithographically patterned, interdigitated electrodes. Focused ion beam-induced metallization was used to produce individual nanowires with electrical contacts and electrical measurements were p...

  18. Properties of CdTe nanocrystalline thin films grown on different substrates by low temperature sputtering

    Institute of Scientific and Technical Information of China (English)

    Chen Huimin; Guo Fuqiang; Zhang Baohua

    2009-01-01

    CdTe nanocrystalline thin films have been prepared on glass, Si and Al2O3 substrates by radio-frequency magnetron sputtering at liquid nitrogen temperature. The crystal structure and morphology of the films were characterized by X-ray diffraction (XRD) and field-emission scanning electron microscopy (FESEM). The XRD examinations revealed that CdTe films on glass and Si had a better crystal quality and higher preferential orientation along the (111) plane than the Al2O3. FESEM observations revealed a continuous and dense morphology of CdTe films on glass and Si substrates. Optical properties of nanocrystalline CdTe films deposited on glass substrates for different deposited times were studied.

  19. Properties of RF sputtered cadmium telluride (CdTe) thin films: Influence of deposition pressure

    Science.gov (United States)

    Kulkarni, R. R.; Pawbake, A. S.; Waykar, R. G.; Rondiya, S. R.; Jadhavar, A. A.; Pandharkar, S. M.; Karpe, S. D.; Diwate, K. D.; Jadkar, S. R.

    2016-04-01

    Influence of deposition pressure on structural, morphology, electrical and optical properties of CdTe thin films deposited at low substrate temperature (100°C) by RF magnetron sputtering was investigated. The formation of CdTe was confirmed by low angle XRD and Raman spectroscopy. The low angle XRD analysis revealed that the CdTe films have zinc blende (cubic) structure with crystallites having preferred orientation in (111) direction. Raman spectra show the longitudinal optical (LO) phonon mode peak ˜ 165.4 cm-1 suggesting high quality CdTe film were obtained over the entire range of deposition pressure studied. Scanning electron microscopy analysis showed that films are smooth, homogenous, and crack-free with no evidence of voids. The EDAX data revealed that CdTe films deposited at low deposition pressure are high-quality stoichiometric. However, for all deposition pressures, films are rich in Cd relative to Te. The UV-Visible spectroscopy analysis show the blue shift in absorption edge with increasing the deposition pressure while the band gap show decreasing trend. The highest electrical conductivity was obtained for the film deposited at deposition pressure 1 Pa which indicates that the optimized deposition pressure for our sputtering unit is 1 Pa. Based on the experimental results, these CdTe films can be useful for the application in the flexible solar cells and other opto-electronic devices.

  20. Highly conductive grain boundaries in copper oxide thin films

    Science.gov (United States)

    Deuermeier, Jonas; Wardenga, Hans F.; Morasch, Jan; Siol, Sebastian; Nandy, Suman; Calmeiro, Tomás; Martins, Rodrigo; Klein, Andreas; Fortunato, Elvira

    2016-06-01

    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 Cu2O, 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 Cu2O 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 Cu2O 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. Grain-boundary diffusion: structural effects, models and mechanisms

    Energy Technology Data Exchange (ETDEWEB)

    Peterson, N L

    1979-01-01

    Grain boundary diffusion phenomena were considered including: anisotropy, effect of orientation, crystallographic transformation, boundary type, dislocation dissociation, pressure, and isotope effects. Diffusivity is different for various boundaries. Dissociated dislocations and stacking faults are not efficient paths for grain boundary diffusion. Results suggest a vacancy mechanism along the dislocation core, and involves atomic jumps away from the back towards the dislocation as well as jumps along the core. Measurements were made on nickel and silver. (FS)

  2. Grain boundaries in ceramics and ceramic-metal interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Clarke, D.R.; Wolf, D.

    1986-01-01

    Three interfaces exist: the crystal-crystal grain boundary in very pure single-phase ceramics, the crystal-glass-crystal grain boundary in most single-phase and polyphase ceramics, and the ceramic-metal interface. It is needed to correlate their structure and adhesion/failure. Methods for studying the bonding, interfacial structure, and fracture and adhesion are discussed, and recommendations are given. 42 refs. (DLC)

  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. Control and characterization of individual grains and grain boundaries in graphene grown by chemical vapour deposition

    Science.gov (United States)

    Yu, Qingkai; Jauregui, Luis A.; Wu, Wei; Colby, Robert; Tian, Jifa; Su, Zhihua; Cao, Helin; Liu, Zhihong; Pandey, Deepak; Wei, Dongguang; Chung, Ting Fung; Peng, Peng; Guisinger, Nathan P.; Stach, Eric A.; Bao, Jiming; Pei, Shin-Shem; Chen, Yong P.

    2011-06-01

    The strong interest in graphene has motivated the scalable production of high-quality graphene and graphene devices. As the large-scale graphene films synthesized so far are typically polycrystalline, it is important to characterize and control grain boundaries, generally believed to degrade graphene quality. Here we study single-crystal graphene grains synthesized by ambient chemical vapour deposition on polycrystalline Cu, and show how individual boundaries between coalescing grains affect graphene’s electronic properties. The graphene grains show no definite epitaxial relationship with the Cu substrate, and can cross Cu grain boundaries. The edges of these grains are found to be predominantly parallel to zigzag directions. We show that grain boundaries give a significant Raman ‘D’ peak, impede electrical transport, and induce prominent weak localization indicative of intervalley scattering in graphene. Finally, we demonstrate an approach using pre-patterned growth seeds to control graphene nucleation, opening a route towards scalable fabrication of single-crystal graphene devices without grain boundaries.

  5. Misoriented grain boundaries vicinal to the ? twin in nickel Part I: thermodynamics & temperature-dependent structure

    Science.gov (United States)

    O'Brien, Christopher J.; Medlin, Douglas L.; Foiles, Stephen M.

    2016-05-01

    Grain boundary-engineered materials are of immense interest for their corrosion resistance, fracture resistance and microstructural stability. This work contributes to a larger goal of understanding both the structure and thermodynamic properties of grain boundaries vicinal (within ?) to the ?? (coherent twin) boundary which is found in grain boundary-engineered materials. The misoriented boundaries vicinal to the twin show structural changes at elevated temperatures. In the case of nickel, this transition temperature is substantially below the melting point and at temperatures commonly reached during processing, making the existence of such boundaries very likely in applications. Thus, the thermodynamic stability of such features is thoroughly investigated in order to predict and fully understand the structure of boundaries vicinal to twins. Low misorientation angle grain boundaries (?) show distinct ? disconnections which accommodate misorientation in opposite senses. The two types of disconnection have differing low-temperature structures which show different temperature-dependent behaviours with one type undergoing a structural transition at approximately 600 K. At misorientation angles greater than approximately ?, the discrete disconnection nature is lost as the disconnections merge into one another. Free energy calculations demonstrate that these high-angle boundaries, which exhibit a transition from a planar to a faceted structure, are thermodynamically more stable in the faceted configuration.

  6. Investigation of grain boundary chemistry in Al-Li 2195 welds using Auger electron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Sanders, J.H. [National Aeronautics and Space Administration, Huntsville, AL (United States). George C. Marshall Space Flight Center

    1996-05-01

    Al-Li alloy 2195 is a low-density material with high fracture toughness that is particularly well-suited for aerospace systems. It will replace Al-Cu alloy 2219 in the Super Light Weight Tank (SLWT), a modified version of the external tank being developed for the Space Shuttle to support Space Station deployment. Recent efforts have focused on joining 2195 with variable polarity plasma arc welding, as well as repairing 2195 welds with tungsten inert gas techniques. During this study, Auger electron spectroscopy (AES) was used to examine grain boundary chemistry in 2195 welds. Results indicated that weld integrity depends on whether (and how much) the grain boundaries are covered with thin films comprised of a mixture of discontinuous Al{sub 2}O{sub 3} in Al (Al/Al{sub 2}O{sub 3}), which form during weld solidification. O was probably introduced as a contaminant in the shielding gases, occurring at low levels considered negligible for Al alloys that do not contain Li. However, oxidation kinetics in 2195 are increased by Li enrichment of small quantities of Al{sub 2}O{sub 3}, further enhancing thin film formation at the grain boundaries. Al{sub 2}O{sub 3} can ultimately occupy sufficient grain boundary area to degrade the material`s mechanical properties, producing negative effects that are compounded by the cumulative heat input of multi-pass repair welding. (orig.)

  7. Phase-field crystal study for the characteristics and influence factors of grain boundary segregation in binary alloys

    International Nuclear Information System (INIS)

    Grain boundary segregation strongly modifies grain boundary behaviors and affects the physical and mechanical properties of solid polycrystalline materials. In this paper, we study the grain boundary segregation characteristics and the variation law of grain boundary segregation with temperature, crystal misorientation angle, undercooling, lattice mismatch and the difference of interspecies bond energy and self-bond energy using the binary-alloy phase-field crystal model. The simulation results show that the solute atoms segregate into individual dislocation regions for the low-angle grain boundary while the solute atoms homogeneously segregate into the entire boundary for the high-angle grain boundary with nonzero initial concentration. The degree of segregation strongly increases when the temperature, the difference of interspecies bond energy and the self-bond energy decrease, and when misorientation and undercooling increase. Small lattice mismatches did not strongly affect segregation; however, the higher mismatch has obvious effects on segregation. Our simulation results agree well with theoretical and experimental results. (paper)

  8. Theoretical progress in non-equilibrium grain-boundary segregation(II):Micro-mechanism of grain boundary anelastic relaxation and its analytical formula

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Finding the internal-friction peak of grain boundary anelastic relaxation was one of the important breakthroughs in the study of internal friction in the last century.But the micro-mechanism of grain boundary anelastic relaxations is still obscure.Based on the observations of the grain boundary seg-regation or depletion of solute induced by an applied stress,the following micro-mechanism was suggested:grain-boundaries will work as sources to emit vacancies when a compressive stress is exerted on them and as sinks to absorb vacancies when a tensile stress is exerted,inducing grain-boundary depletion or segregation of solute,respectively.The equations of vacancy and solute con-centrations at grain boundaries were established under the equilibrium of grain-boundary anelastic relaxation.With these the kinetic equations were established for grain boundary segregation and depletion during the grain boundary relaxation progress.

  9. 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.

  10. Microscopic evidence of grain boundary moisture during granular salt reconsolidation

    Science.gov (United States)

    Mills, M. M.; Hansen, F.; Bauer, S. J.; Stormont, J.

    2015-12-01

    Very low permeability is a principal reason salt formations are considered viable hosts for disposal of nuclear waste and spent nuclear fuel. Granular salt is likely to be used as back-fill material and a seal system component. Salt formation pressures will promote reconsolidation of granular salt, eventually resulting in low permeabilities, comparable to native salt. Understanding the consolidation processes, dependent on the stress state, moisture availability and temperature, is important for demonstrating sealing functions and long-term repository performance. As granular salt consolidates, initial void reduction is achieved by brittle processes of grain rearrangement and cataclastic flow. At porosities less than 10%, grain boundary processes and crystal-plastic mechanisms govern further porosity reduction. When present, fluid assists in grain boundary processes and recrystallization. Fluid inclusions are typically found in abundance within bedded salt crystal structure and along grain boundaries, but are rarely observed internal to domal salt grains. We have observed fluid canals and evidence of moisture along grain boundaries in domal salt. In this research, we investigate grain boundary moisture in granular salt that has been reconsolidated under high temperatures to relatively low porosity. Mine-run salt from the Waste Isolation Pilot Plant and Avery Island was used to create cylindrical samples, vented and unvented, which were reconsolidated at 250°C and stresses to 20 MPa. Unvented reconsolidation retains essentially all the grain boundary moisture as found ubiquitously on scanning electron photomicrographs of consolidated samples which revealed an inhomogeneous distribution of canals from residual moisture. This contrasts significantly with the vented samples, which had virtually no grain boundary moisture after consolidation. Microstructural techniques include scanning electron, stereo-dynascopic, and optical microscopy. The observations will be used

  11. Global Goss grain growth and grain boundary characteristics in magnetostrictive Galfenol sheets

    International Nuclear Information System (INIS)

    Single Goss grains were globally grown in magnetostrictive Galfenol thin sheets via an abnormal grain growth (AGG) process. The sample behaves like single crystal Galfenol, exhibiting large magnetostriction along the 〈100〉 axes. Small variations in surface energy conditions, which were governed by different flow rates of 0.5% H2S gas in argon during annealing, had a significant impact of the development of AGG. AGG with a fully developed Goss (011) grain over 95% of the sample surface is very reproducible and feasible for a broad range of annealing conditions. In addition, the 〈100〉 orientation of the single-crystal-like Galfenol sheet aligns exactly with the rolling direction, and produces magnetostriction values of ∼300 ppm. AGG often produces isolated grains inside Goss grains due to anisotropic properties of grain boundaries. To better understand island formation mechanisms, grain orientation and grain boundary characteristics of island grains in Goss-oriented Galfenol thin sheets were also investigated. We examined samples annealed either under an argon atmosphere or under a sulfur atmosphere, and characterized the observed island grain boundaries in terms of grain misorientation angles. Trends in measured and simulated data on misorientation angles indicate that the presence of (001) island grain boundaries with angles higher than 45° can be explained by the high energy grain boundary (HEGB) model, whereas (111) boundaries with intermediate angles (20°–45°) cannot. The role of low energy coincident site lattice (CSL) boundaries on AGG in both annealing cases was found to be negligible. (paper)

  12. Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers

    Science.gov (United States)

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

    2016-02-01

    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 concentration, while thermal conductivity can be influenced by alloying and nanostructuring. Features at the nanoscale positively contribute to scattering phonons, however those with long mean free paths remain difficult to alter. Here we use the concept of hierarchical nano-grains to demonstrate thermal conductivity reduction in rocksalt lead chalcogenides. We demonstrate that grains can be obtained by taking advantage of the reconstructions along the phase transition path that connects the rocksalt structure to its high-pressure form. Since grain features naturally change as a function of size, they impact thermal conductivity over different length scales. To understand this effect we use a combination of advanced molecular dynamics techniques to engineer grains and to evaluate thermal conductivity in PbSe. By affecting grain morphologies only, i.e. at constant chemistry, two distinct effects emerge: the lattice thermal conductivity is significantly lowered with respect to the perfect crystal, and its temperature dependence is markedly suppressed. This is due to an increased scattering of low-frequency phonons by grain boundaries over different size scales. Along this line we propose a viable process to produce hierarchical thermoelectric materials by applying pressure via a mechanical load or a shockwave as a novel paradigm for material design.

  13. Grain boundaries and glasses: birds of a feather

    Science.gov (United States)

    Zhang, Hao; Srolovitz, David; Douglas, Jack; Warren, James

    2010-03-01

    Polycrystalline materials can be viewed as composites of crystalline ``grains'' separated from one another by thin ``amorphous'' grain boundary (GB) regions. While GBs have been exhaustively investigated at low temperatures (T), where these regions are relatively ordered, much less is known about them at higher T where they exhibit structural disorder, and where characterization methods are limited. The time and spatial scales accessible to molecular dynamics (MD) simulation are appropriate for investigating the dynamical and structural properties of GB at elevated T and we exploit MD to explore basic aspects of GB dynamics as a function of T. It has long been hypothesized, based on the processing characteristics of polycrystalline materials, that GBs have features in common with glass-forming liquids. We find remarkable support for this suggestion, as evidenced by string-like collective motion, transient caging of atom motion, and non-Arrhenius T dependence of GB mobility. Evidently, the frustration caused by the inability of atoms in the GB region to simultaneously order with respect to competing grains is responsible for this similarity. The paradigm that grains are encapsulated by a ``frustrated fluid'' provides a powerful conceptual model of polycrystalline materials.

  14. Quantum Hall effect in polycrystalline CVD graphene: grain boundaries impact

    Science.gov (United States)

    Ribeiro-Palau, Rebeca; Lafont, Fabien; Schopfer, Felicien; Poirier, Wilfrid; Bouchiat, Vincent; Han, Zhen; Cresti, Alessandro; Cummings, Aron; Roche, Stephan

    2014-03-01

    It was demonstrated by Janssen et al. (New J. Phys. 2011) that graphene could surpass GaAs for quantum Hall resistance standards with an accuracy better than 10-10. Graphene should render possible the realization of a standard operating at T > 4 K and B graphene with outstanding electronic transport properties is required. We present measurements performed in large area Hall bars made of polycrystalline CVD graphene on Si/SiO2, with a carrier mobility of 0.6 T-1. Even at 20.2 T and 300 mK, the Hall resistance plateaus are insufficiently quantized at ν = +/- 2 and +/- 6 . This is due to a high dissipation manifested by a longitudinal resistance which does not drop to zero. We pointed out unusual power-law temperature dependencies of Rxx and an exponential magnetic field dependence. We do not observe the common thermally activated or VRH behaviors. This can be attributed to the grain boundaries in the sample that short-circuit the edge states, as supported by our numerical simulations. This reveals new and peculiar aspects of the quantum Hall effect in polycrystalline systems. Another unexpected feature is the observation of the ν = 0 and 1 states in such low mobility systems.

  15. Pipe and grain boundary diffusion of He in UO2.

    Science.gov (United States)

    Galvin, C O T; Cooper, M W D; Fossati, P C M; Stanek, C R; Grimes, R W; Andersson, D A

    2016-10-12

    Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion in [Formula: see text]. Calculations were carried out for the {1 0 0}, {1 1 0} and {1 1 1} [Formula: see text] edge dislocations, the screw [Formula: see text] dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity as a function of distance from the dislocation core and grain boundaries was investigated for the temperature range 2300-3000 K. An enhancement in diffusivity was predicted within 20 Å of the dislocations or grain boundaries. Further investigation showed that He diffusion in the edge dislocations follows anisotropic behaviour along the dislocation core, suggesting that pipe diffusion occurs. An Arrhenius plot of He diffusivity against the inverse of temperature was also presented and the activation energy calculated for each structure, as a function of distance from the dislocation or grain boundary. PMID:27537341

  16. On transport of helium grain boundaries during irradiation

    International Nuclear Information System (INIS)

    The rate of accumulation of helium at grain boundaries is one of the important parameters determining the integrity and lifetime of the structural components of a fusion reactor. A diffusion calculation is made of the flux of helium to a grain boundary. The flux is found to depend on the gas production rate, the width of the cavity denuded zone and the cavity sink strength in the grain interior. The calculated accumulation of helium is in good agreement with the measured gas content of grain boundaries in Al, PE16 and 316 stainless steel. The flux of helium to grain boundaries increases with helium generation rate but the increase is less than proportional to the generation rate. The loss of helium to grain boundaries during the nucleation of the bubbles within the grains has been estimated; no great loss is expected to occur. However, the loss would be considerably enhanced if any delay in bubble nucleation were to occur due to incubation effects. The role of material variables is found to be difficult to predict at present. (author)

  17. 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...

  18. NANOSIZE EFFECT IN GRAIN BOUNDARY MIGRATION OF COPPER

    Institute of Scientific and Technical Information of China (English)

    L. Zhou; X.Q. Wei; N.G. Zhou; D.G. Li

    2004-01-01

    Molecular dynamics simulations of high temperature annealing of copper bicrystals have been carried out. The bicrystals have planar grain boundaries, and the gain size varies in nano range. An EAM (embedded atom method) potential of FS type is used for calculating the interatomic forces. The results show that in nanocrystalline copper, GB migration driven by inter-GB reaction can take place. A critical grain size is identified, below which the inter-GB reaction becomes strong enough to trigger GB motion, which accelerates rapidly and leads to annihilation of the grain boundaries. The critical size is found to be 16 atomic radii. A "through intermediate grain mechanism" is identified for the nano-grain boundary motion observed, which is never reported for GB migrations of conventional polycrystalline metals.

  19. The potential link between high angle grain boundary morphology and grain boundary deformation in a nickel-based superalloy

    Energy Technology Data Exchange (ETDEWEB)

    Carter, Jennifer L.W., E-mail: jennifer.w.carter@case.edu [Department of Materials Science and Engineering, The Ohio State University, Columbus, OH 44321 (United States); Sosa, John M. [Center for Accelerated Maturation of Materials, The Ohio State University, Columbus, OH 44321 (United States); Shade, Paul A. [Air Force Research Laboratory, Materials & Manufacturing Directorate, AFRL/RXCM, Wright-Patterson AFB, Dayton, OH 45433 (United States); Fraser, Hamish L. [Center for Accelerated Maturation of Materials, The Ohio State University, Columbus, OH 44321 (United States); Uchic, Michael D. [Air Force Research Laboratory, Materials & Manufacturing Directorate, AFRL/RXCM, Wright-Patterson AFB, Dayton, OH 45433 (United States); Mills, Michael J. [Department of Materials Science and Engineering, The Ohio State University, Columbus, OH 44321 (United States)

    2015-07-29

    Focused ion beam (FIB) based serial sectioning was utilized to characterize the morphology of two high angle grain boundaries (HAGB) in a nickel based superalloy, one that experienced grain boundary sliding (GBS) and the other experienced strain accumulation, during elevated temperature constant stress loading conditions. A custom script was utilized to serial section and collect ion-induced secondary electron images from the FIB-SEM system. The MATLAB based MIPAR{sup TM} software was utilized to align, segment and reconstruct 3D volumes from the sectioned images. Analysis of the 3D data indicates that the HAGB that exhibited GBS had microscale curvature that was planar in nature, and local serrations on the order of ±150 nm. In contrast, the HAGB that exhibited strain accumulation was not planar and had local serrations an order of magnitude greater than the other grain boundary. It is hypothesized that the serrations and the local grain boundary network are key factors in determining which grain boundaries experience GBS during creep deformation.

  20. Formation and Properties of Polycrystalline p-Type High-Conductivity CdTe Films by Coevaporation of CdTe and Te

    Science.gov (United States)

    Hayashi, Toshiya; Hayashi, Hiroaki; Fukaya, Mitsuru; Ema, Yoshinori

    1991-10-01

    Polycrystalline p-type high-dark-conductivity CdTe films have been prepared by coevaporation of CdTe and Te. The structural and electrical properties were investigated. The dark conductivity of the films at 300 K ranged from 6.32× 10-8 to 3.41 S cm-1. The film structure was of the zincblende type with a preferential orientation of the (111) planes parallel to the substrate. The crystallinity was rather good. From the measurements of the carrier concentration versus ambient temperature characteristics, it was found that the high-conductivity p-type conduction of the films was due to the formation of Cd vacancies, acceptors resulting from the coevaporation of CdTe and Te. It is shown that the high-conductivity films obtained are suitable for p-CdTe/n-CdS solar cells.

  1. Near-grain-boundary characterization by atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Pramanick, A.K., E-mail: pramanick@nmlindia.org [MST Division, National Metallurgical Laboratory, Jamshedpur 831007 (India); Sinha, A. [MST Division, National Metallurgical Laboratory, Jamshedpur 831007 (India); Sastry, G.V.S. [Centre of Advanced Study, Department of Metallurgical Engineering, Institute of Technology, Banaras Hindu University, Varanasi 221005 (India); Ghosh, R.N. [MST Division, National Metallurgical Laboratory, Jamshedpur 831007 (India)

    2009-05-15

    Characterization of near-grain boundary is carried out by atomic force microscopy (AFM). It has been observed to be the most suitable technique owing to its capability to investigate the surface at high resolution. Commercial purity-grade nickel processed under different conditions, viz., (i) cold-rolled and annealed and (ii) thermally etched condition without cold rolling, is considered in the present study. AFM crystallographic data match well with the standard data. Hence, it establishes two grain-boundary relations viz., plane matching and coincidence site lattice (CSL {Sigma}=9) relation for the two different sample conditions.

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

    International Nuclear Information System (INIS)

    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

  3. Preparation and multicolored fluorescent properties of CdTe quantum dots/polymethylmethacrylate composite films

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Yanni; Liu, Jianjun, E-mail: jjliu717@aliyun.com; Yu, Yingchun; Zuo, Shengli

    2015-10-25

    A new simple route was presented for the preparation of stable fluorescent CdTe/polymethylmethacrylate (CdTe/PMMA) composite films by using hydrophilic thioglycolic acid capped CdTe quantum dots (TGA-CdTe QDs) and polymethylmethacrylate (PMMA) as raw materials. The TGA-CdTe QDs were firstly exchanged with n-dodecanethiol (DDT) to become hydrophobic DDT-CdTe QDs via a ligand exchange strategy, and then incorporated into PMMA matrix to obtain fluorescent CdTe/PMMA composite films. The structure and optical properties of DDT-CdTe QDs and CdTe/PMMA composite films were investigated by XRD, IR, UV and PL techniques. The results indicated that the obtained DDT-CdTe QDs well preserved the intrinsic structure and the maximum emission wavelength of the initial water-soluble QDs and the resulting 6.10 wt% CdTe/PMMA composite film exhibited significantly enhanced PL intensity. Furthermore, the multicolored composite films with green, yellow-green, yellow and orange light emissions were well tuned by incorporating the CdTe QDs of various maximum emission wavelengths. The TEM image demonstrated that the CdTe QDs were well-dispersed in the PMMA matrix without aggregation. Superior photostability of QDs in the composite film was confirmed by fluorescence lifetime measurement. Thermo-gravimetric analysis of CdTe/PMMA composite films showed no obvious enhancement of thermal stability compared with pure PMMA. - Highlights: • Ligand-exchange strategy was used to render CdTe QDs oil-soluble. • CdTe QDs were incorporated into PMMA matrix to fabricate fluorescent films. • The resulting 6.10 wt% CdTe/PMMA film exhibited significantly enhanced PL intensity. • Fluorescent colors of films were tuned by varying the λ{sub em} of incorporated CdTe QDs.

  4. Preparation and multicolored fluorescent properties of CdTe quantum dots/polymethylmethacrylate composite films

    International Nuclear Information System (INIS)

    A new simple route was presented for the preparation of stable fluorescent CdTe/polymethylmethacrylate (CdTe/PMMA) composite films by using hydrophilic thioglycolic acid capped CdTe quantum dots (TGA-CdTe QDs) and polymethylmethacrylate (PMMA) as raw materials. The TGA-CdTe QDs were firstly exchanged with n-dodecanethiol (DDT) to become hydrophobic DDT-CdTe QDs via a ligand exchange strategy, and then incorporated into PMMA matrix to obtain fluorescent CdTe/PMMA composite films. The structure and optical properties of DDT-CdTe QDs and CdTe/PMMA composite films were investigated by XRD, IR, UV and PL techniques. The results indicated that the obtained DDT-CdTe QDs well preserved the intrinsic structure and the maximum emission wavelength of the initial water-soluble QDs and the resulting 6.10 wt% CdTe/PMMA composite film exhibited significantly enhanced PL intensity. Furthermore, the multicolored composite films with green, yellow-green, yellow and orange light emissions were well tuned by incorporating the CdTe QDs of various maximum emission wavelengths. The TEM image demonstrated that the CdTe QDs were well-dispersed in the PMMA matrix without aggregation. Superior photostability of QDs in the composite film was confirmed by fluorescence lifetime measurement. Thermo-gravimetric analysis of CdTe/PMMA composite films showed no obvious enhancement of thermal stability compared with pure PMMA. - Highlights: • Ligand-exchange strategy was used to render CdTe QDs oil-soluble. • CdTe QDs were incorporated into PMMA matrix to fabricate fluorescent films. • The resulting 6.10 wt% CdTe/PMMA film exhibited significantly enhanced PL intensity. • Fluorescent colors of films were tuned by varying the λem of incorporated CdTe QDs

  5. Influence of CdTe thickness on structural and electrical properties of CdTe/CdS solar cells

    International Nuclear Information System (INIS)

    Due to its high scalability and low production cost, CdTe solar cells have shown a very strong potential for large scale energy production. Although the number of modules produced could be limited by tellurium scarcity, it has been reported that reducing CdTe thickness down to 1.5 μm would solve this issue. There are, however, issues to be considered when reducing thickness, such as formation of pinholes, lower crystallization, and different possible effects on material diffusion within the interfaces. In this work, we present the study of CdTe solar cells fabricated by vacuum evaporation with different CdTe thicknesses. Several cells with a CdTe thickness ranging from 0.7 to 6 μm have been fabricated. The deposition process has been optimized accordingly and their physical and electrical properties have been studied. Thin cells show a different electrical behavior in terms of open circuit voltage and fill factor. Efficiencies range from 7% for thin CdTe cells to 13.5% for the standard thickness. - Highlights: ► Ultra thin CdTe absorbers have been prepared and studied. ► Grain size is depending on the CdTe thickness but spread in the grains increases. ► Lattice parameter is reduced only for ultra thin CdTe. ► The band gap reveals an intermixed CdTe absorber. ► The reason for lower efficiency of ultra thin CdTe is explained

  6. The effect of grain boundaries state on the thermal stability of a submicrocrystalline titanium alloy structure

    Science.gov (United States)

    Chuvil'deev, V. N.; Kopylov, V. I.; Nokhrin, A. V.; Lopatin, Yu. G.; Kozlova, N. A.; Tabachkova, N. Yu.; Semenycheva, A. V.; Smirnova, E. S.; Gryaznov, M. Yu.; Pirozhnikova, O. E.

    2015-06-01

    The thermal stability of the structure and the mechanical properties of submicrocrystalline (SMC) titanium alloy Ti-4Al-2V (industrial designation PT3V) are investigated. The alloy was produced by equal-channel angular pressing (ECAP). It is demonstrated that the enhanced thermal stability of the SMC alloy structure is associated with a change in the concentration of aluminum at the grain boundaries during ECAP.

  7. Interaction of run-in edge dislocations with twist grain boundaries in Al-a molecular dynamics study

    Science.gov (United States)

    Chandra, S.; Naveen Kumar, N.; Samal, M. K.; Chavan, V. M.; Patel, R. J.

    2016-06-01

    Grain boundaries play an important role in outlining the mechanical properties of crystalline materials. They act as sites for absorption/nucleation of dislocations, which are the main carriers of plastic deformation. In view of this, the interactions between edge dislocations and twist grain boundaries-dislocation pileup, dislocation absorption and dislocation emission were explored by performing molecular dynamics simulations in face-centered cubic Al using embedded atom method. The ?1 1 0? twist grain boundaries with various misorientation angles were selected for this purpose. It was found that the misorientation angle of boundary and stress anomalies arising from repeated dislocation absorption at the grain boundaries are the important parameters in determining the ability of the boundary to emit dislocations. Complex network of dislocations results in later stages of deformation, which may have a significant effect on the mechanical properties of the material. The peculiarities of dislocation nucleation, their emission from twist grain boundaries and the ramifications of this study towards development of higher length scale material models are discussed.

  8. Annealing Twinning and the Nucleation of Recrystallization at Grain Boundaries

    DEFF Research Database (Denmark)

    Jones, A R.

    1981-01-01

    Experimental evidence is presented which shows that, in three different low stacking fault energy materials, annealing twins form at grain boundaries during the very early stages of recovery following deformation. These observations provide the basis for the suggestion that twinning at grain...

  9. Ab initio modelling of UN grain boundary interfaces

    Science.gov (United States)

    Kotomin, E. A.; Zhukovkii, Yu F.; Bocharov, D.; Gryaznov, D.

    2012-08-01

    The uranium mononitride (UN) is a material considered as a promising candidate for Generation-IV nuclear reactor fuels. Unfortunately, oxygen in air affects UN fuel performance and stability. Therefore, it is necessary to understand the mechanism of oxygen adsorption and further UN oxidation in the bulk and at surface. Recently, we performed a detailed study on oxygen interaction with UN surface using density functional theory (DFT) calculations. We were able to identify an atomistic mechanism of UN surface oxidation consisting of several important steps, starting with the oxygen molecule dissociation and finishing with oxygen atom incorporation into vacancies on the surface. However, in reality most of processes occur at the interfaces and on UN grain boundaries. In this study, we present the results of first DFT calculations on O behaviour inside UN grain boundaries performed using GGA exchange-correlation functional PW91 as implemented into the VASP computer code. We consider a simple interface (310)[001](36.8°) tilt grain boundary. The N vacancy formation energies and energies of O incorporation into pre-existing vacancies in the grain boundaries as well as O solution energies were compared with those obtained for the UN (001) and (110) surfaces

  10. The influence of grain boundary structure on diffusional creep

    DEFF Research Database (Denmark)

    Thorsen, Peter Anker; Bilde-Sørensen, Jørgen

    1999-01-01

    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...

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

    Science.gov (United States)

    Gordon, Lyle M; Joester, Derk

    2015-01-01

    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.

  12. The SEM-EBIV signals near the grain boundary in a polycrystalline solar cell

    Science.gov (United States)

    Romanowski, A.; Buczkowski, A.

    1985-12-01

    A new technique of EBIV measurements has been proposed. The open-circuit voltage signal modified by a grain boundary (GB) assuming a simple equivalent circuit of a polycrystalline solar cell has been analyzed. The numerical calculations of the voltage contrast as a function of the distance between the electron-hole generation sphere and the GB were performed. The EBIC and EBIV characteristics have been compared on account of their usefulness for evaluating the carrier diffusion length. The recombination velocity at the grain boundary, and the shunt resistance of the cell. It was found that EBIV measurements provided more detailed information about the electrical properties of the GB and the junction parameters of a polycrystalline solar cell.

  13. Segregation and clustering of solutes at grain boundaries in Mg–rare earth solid solutions

    International Nuclear Information System (INIS)

    The present study validates the previously reported investigations about segregation of rare-earth (RE) elements at grain boundaries in Mg–RE alloys and ultimately provides a direct visualization of the distribution of the solute atoms in the structure of a Mg–Gd alloy. It is demonstrated that Gd forms a solid solution within the Mg matrix in addition to substantial segregation at high-angle grain boundaries in the form of 1–2 nm clusters, with a postulated face-centered cubic Gd structure. The results suggest significant implications for the texture development during alloy processing and recrystallization, and thus for the mechanical behavior and properties of Mg–RE alloys

  14. Evaluation of grain boundary embrittlement of phosphorus added F82H steel by SSTT

    Science.gov (United States)

    Kim, Byung Jun; Kasada, Ryuta; Kimura, Akihiko; Tanigawa, Hiroyasu

    2012-02-01

    Non-hardening embrittlement (NHE) can be happened by a large amount of He on grain boundaries over 500-700 appm of bulk He without hardening at fusion reactor condition. Especially, at high irradiation temperatures (>≈420 °C), NHE accompanied by intergranular fracture affects the severe accident and the safety of fusion blanket system. Small specimen tests to evaluate fracture toughness and Charpy impact properties were carried out for F82H steels with different levels of phosphorous addition in order to simulate the effects of NHE on the shift of transition curve. It was found that the ductile to brittle transition temperature (DBTT) and reference temperature ( T0) after phosphorous addition is shifted to higher temperatures and accompanied by intergranular fracture at transition temperatures region. The master curve approach for evaluation of fracture toughness change by the degradation of grain boundary strength was carried out by referring to the ASTM E1921.

  15. Grain boundaries in graphene grown by chemical vapor deposition

    International Nuclear Information System (INIS)

    The scientific literature on grain boundaries (GBs) in graphene was reviewed. The review focuses mainly on the experimental findings on graphene grown by chemical vapor deposition (CVD) under a very wide range of experimental conditions (temperature, pressure hydrogen/hydrocarbon ratio, gas flow velocity and substrates). Differences were found in the GBs depending on the origin of graphene: in micro-mechanically cleaved graphene (produced using graphite originating from high-temperature, high-pressure synthesis), rows of non-hexagonal rings separating two perfect graphene crystallites are found more frequently, while in graphene produced by CVD—despite the very wide range of growth conditions used in different laboratories—GBs with more pronounced disorder are more frequent. In connection with the observed disorder, the stability of two-dimensional amorphous carbon is discussed and the growth conditions that may impact on the structure of the GBs are reviewed. The most frequently used methods for the atomic scale characterization of the GB structures, their possibilities and limitations and the alterations of the GBs in CVD graphene during the investigation (e.g. under e-beam irradiation) are discussed. The effects of GB disorder on electric and thermal transport are reviewed and the relatively scarce data available on the chemical properties of the GBs are summarized. GBs are complex enough nanoobjects so that it may be unlikely that two experimentally produced GBs of several microns in length could be completely identical in all of their atomic scale details. Despite this, certain generalized conclusions may be formulated, which may be helpful for experimentalists in interpreting the results and in planning new experiments, leading to a more systematic picture of GBs in CVD graphene. (paper)

  16. Dynamical simulation of structural multiplicity in grain boundaries

    International Nuclear Information System (INIS)

    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 36.870 (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

  17. Fe precipitation at the grain boundaries in Zn-reacted Nd-Fe-B magnets: Experimental and first-principles studies

    Energy Technology Data Exchange (ETDEWEB)

    Yang, YuQi; Lu, Zhao; Huang, DongFang; Wang, DongDong; Guo, KeKe; Sun, ZhiQiang; Li, TaoTao [Shool of Materials Science and Engineering, Jiangxi University of Science and Technology, Ganzhou (China); Han, BaoJun [Gannan Normal University, Ganzhou (China); Zhou, Yang [Shool of Metallurgy and Chemical Engineering, Jiangxi University of Science and Technology, Ganzhou (China)

    2016-01-15

    Traces of non-magnetic atoms at the grain boundaries can effectively increase the coercivity of sintered Nd-Fe-B magnets. These atoms also have chance to occupy crystallographic Fe sites in Nd{sub 2}Fe{sub 14}B, which may force the unbound Fe to precipitate at the grain boundaries and thus destroy the nonmagnetic properties of the grain boundaries. In order to provide the thermodynamic evidences of Fe migration to the grain boundaries, one Zn diffusion reaction in Nd{sub 2}Fe{sub 14}B is investigated by scanning electron microscopy and energy-dispersive X-ray spectroscopy experiments, which confirm that 90 atomic percent of Fe is expelled to the grain boundaries. Magnetization measurements show that when Fe atoms precipitate at the grain boundaries, magnet's coercivity rapidly declines. The first-principle calculations using linearized augmented plane wave method show that Zn atoms in 16k1, 8j2, and 4e sites have positive substitution energies and unfavorable for the Zn substitution at these sites, while the substitution energies are negative values and favorable for the Zn substitution at the sites of 8j1, 4c, and 16k2. Our experimental and theoretical calculations indicate that the doped atoms have significant effect on the formation of the Fe-enriched layer at the grain boundary. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. Structural, optical and photovoltaic properties of co-doped CdTe QDs for quantum dots sensitized solar cells

    Science.gov (United States)

    Ayyaswamy, Arivarasan; Ganapathy, Sasikala; Alsalme, Ali; Alghamdi, Abdulaziz; Ramasamy, Jayavel

    2015-12-01

    Zinc and sulfur alloyed CdTe quantum dots (QDs) sensitized TiO2 photoelectrodes have been fabricated for quantum dots sensitized solar cells. Alloyed CdTe QDs were prepared in aqueous phase using mercaptosuccinic acid (MSA) as a capping agent. The influence of co-doping on the structural property of CdTe QDs was studied by XRD analysis. The enhanced optical absorption of alloyed CdTe QDs was studied using UV-vis absorption and fluorescence emission spectra. The capping of MSA molecules over CdTe QDs was confirmed by the FTIR and XPS analyses. Thermogravimetric analysis confirms that the prepared QDs were thermally stable up to 600 °C. The photovoltaic performance of alloyed CdTe QDs sensitized TiO2 photoelectrodes were studied using J-V characteristics under the illumination of light with 1 Sun intensity. These results show the highest photo conversion efficiency of η = 1.21%-5% Zn & S alloyed CdTe QDs.

  19. Improve sensitization and corrosion resistance of an Al-Mg alloy by optimization of grain boundaries

    Science.gov (United States)

    Yan, Jianfeng; Heckman, Nathan M.; Velasco, Leonardo; Hodge, Andrea M.

    2016-05-01

    The sensitization and subsequent intergranular corrosion of Al-5.3 wt.% Mg alloy has been shown to be an important factor in stress corrosion cracking of Al-Mg alloys. Understanding sensitization requires the review of grain boundary character on the precipitation process which can assist in developing and designing alloys with improved corrosion resistance. This study shows that the degree of precipitation in Al-Mg alloy is dependent on grain boundary misorientation angle, adjacent grain boundary planes and grain boundary types. The results show that the misorientation angle is the most important factor influencing precipitation in grain boundaries of the Al-Mg alloy. Low angle grain boundaries (≤15°) have better immunity to precipitation and grain boundary acid attack. High angle grain boundaries (>15°) are vulnerable to grain boundary acid attack. Grain boundaries with adjacent plane orientations near to {100} have potential for immunity to precipitation and grain boundary acid attack. This work shows that low Σ (Σ ≤ 29) coincident site lattice (CSL) grain boundaries have thinner β precipitates. Modified nitric acid mass loss test and polarization test demonstrated that the global corrosion resistance of sputtered Al-Mg alloy is enhanced. This may be attributed to the increased fractions of low Σ (Σ ≤ 29) CSL grain boundaries after sputtering.

  20. Measurement and analysis of grain boundary grooving by volume diffusion

    Science.gov (United States)

    Hardy, S. C.; Mcfadden, G. B.; Coriell, S. R.; Voorhees, P. W.; Sekerka, R. F.

    1991-01-01

    Experimental measurements of isothermal grain boundary grooving by volume diffusion are carried out for Sn bicrystals in the Sn-Pb system near the eutectic temperature. The dimensions of the groove increase with a temporal exponent of 1/3, and measurement of the associated rate constant allows the determination of the product of the liquid diffusion coefficient D and the capillarity length Gamma associated with the interfacial free energy of the crystal-melt interface. The small-slope theory of Mullins is generalized to the entire range of dihedral angles by using a boundary integral formulation of the associated free boundary problem, and excellent agreement with experimental groove shapes is obtained. By using the diffusivity measured by Jordon and Hunt, the present measured values of Gamma are found to agree to within 5 percent with the values obtained from experiments by Gunduz and Hunt on grain boundary grooving in a temperature gradient.

  1. Grain boundary characterization in an X750 alloy

    Energy Technology Data Exchange (ETDEWEB)

    Kevin Fisher; Sebastien Teysseyre; Emmanuelle Marquis

    2012-11-01

    Grain boundary chemistry in an X750 Ni alloy was analyzed by atom probe tomography in an effort to clarify the possible roles of elemental segregation and carbide presence on the stress corrosion cracking behavior of Ni alloys. Two types of cracks are observed: straight cracks along twin boundaries and wavy cracks at general boundaries. It was found that carbides (M23C6 and TiC) are present at both twin and general boundaries, with comparable B and P segregation for all types of grain boundaries. Twin boundaries intercept ?’ precipitates while the general boundaries wave around the ?’ and carbide precipitates. Near a crack tip, oxidation takes place on the periphery of carbide precipitate.

  2. Chemistry of grain boundary environments in nanocrystalline Al 7075

    Energy Technology Data Exchange (ETDEWEB)

    Ferragut, Rafael, E-mail: rafael.ferragut@polimi.i [Physics Department, LNESS and CNISM, Politecnico di Milano, via Anzani 42, I-22100 Como (Italy); Liddicoat, Peter V. [Australian Key Centre for Microscopy and Microanalysis and ARC Centre of Excellence for Design in Light Metals, University of Sydney, NSW 2006 (Australia); Liao Xiaozhou [School of Aerospace, Mechanical and Mechatronic Engineering, University of Sydney, NSW 2006 (Australia); Zhao, Yong-Hao; Lavernia, Enrique J. [Department of Chemical Engineering and Materials Science, University of California, Davis, CA 95616 (United States); Valiev, Ruslan Z. [Institute of Physics of Advanced Materials, Ufa State Aviation Technical University, K. Marksa 12, Ufa 450000 (Russian Federation); Dupasquier, Alfredo [Physics Department, LNESS and CNISM, Politecnico di Milano, via Anzani 42, I-22100 Como (Italy); Ringer, Simon P. [Australian Key Centre for Microscopy and Microanalysis and ARC Centre of Excellence for Design in Light Metals, University of Sydney, NSW 2006 (Australia)

    2010-04-16

    Positron annihilation spectroscopy in two variants (coincidence Doppler-broadening CDB and lifetime spectroscopy LT) was used for the characterisation of severely deformed nanocrystalline 7075 Al alloy, with specific attention to the distribution of solute in the proximity of grain boundaries. The 7075 samples were deformed via the high pressure torsion (HPT) technique after solution treatment and quenching. The grain size at the end of the deformation was sub 100 nm. The deformed samples have undergone 3 months of natural ageing post-processing. CDB and LT measurements consistently indicate that the fraction of trapped positrons in these samples is near to 90%. The analysis of CDB data shows that the environment of the positron traps is enriched with solute up to 50 at.%, nearly evenly divided between Mg and transition metals (Zn and Cu). The CDB results indicate an enhancement of solute concentration at grain boundaries associated with HPT deformation.

  3. Grain boundary segregation and intergranular fracture in molybdenum

    International Nuclear Information System (INIS)

    The present paper reports results from a systematic study of segregation and intergranular embrittlement in binary molybdenum-oxygen and ternary molybdenum-oxygen-carbon alloys. The experiments were carried out on 'bamboo' specimens containing a series of identical single grain boundaries traversing their cross-sections. Measurements have been made of the activation energy for oxygen segregation to grain boundaries in the binary alloys. The influence of carbon additions on the level of oxygen segregation and the influence of oxygen segregation on the energy to fracture have been studied. Results from metallographic studies show the effects of segregation on fracture surface topography and dislocation surfaces immediately adjacent to the fracture surfaces. The thermodynamics of oxygen segregation to grain boundaries is considered and the role played by carbon in inhibiting segregation. The influence of segregation on the work of fracture is also considered and it is shown that the reduction in oxygen segregation resulting from the addition of carbon produces small increases in fracture energy. This increases the local stress to propagate a crack sufficiently to promote plastic deformation which blunts the crack tip; this reduces the stress concentration at the crack tip and the applied fracture stress and the work to fracture is thus increased. (author)

  4. Grain-boundary-induced melting in quenched polycrystalline monolayers

    Science.gov (United States)

    Deutschländer, Sven; Boitard, Charlotte; Maret, Georg; Keim, Peter

    2015-12-01

    Melting in two dimensions can successfully be explained with the Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) scenario which describes the formation of the high-symmetry phase with the thermal activation of topological defects within an (ideally) infinite monodomain. With all state variables being well defined, it should hold also as freezing scenario where oppositely charged topological defects annihilate. The Kibble-Zurek mechanism, on the other hand, shows that spontaneous symmetry breaking alongside a continuous phase transition cannot support an infinite monodomain but leads to polycrystallinity. For any nonzero cooling rate, critical fluctuations will be frozen out in the vicinity of the transition temperature. This leads to domains with different director of the broken symmetry, separated by a defect structure, e.g., grain boundaries in crystalline systems. After instantaneously quenching a colloidal monolayer from a polycrystalline to the isotropic fluid state, we show that such grain boundaries increase the probability for the formation of dislocations. In addition, we determine the temporal decay of defect core energies during the first few Brownian times after the quench. Despite the fact that the KTHNY scenario describes a continuous phase transition and phase equilibrium does not exist, melting in polycrystalline samples starts at grain boundaries similar to first-order phase transitions.

  5. Denuded Zones, Diffusional Creep, and Grain Boundary Sliding

    Energy Technology Data Exchange (ETDEWEB)

    Wadsworth, J; Ruano, O A; Sherby, O D

    2001-06-27

    The appearance of denuded zones following low stress creep in particle-containing crystalline materials is both a microstructural prediction and observation often cited as irrefutable evidence for the Nabarro-Herring mechanism of diffusional creep. The denuded zones are predicted to be at grain boundaries that are orthogonal to the direction of the applied stress. Furthermore, their dimensions should account for the accumulated plastic flow. In the present paper, the evidence for such denuded zones is critically examined. These zones have been observed during creep of magnesium, aluminum, and nickel-base alloys. The investigation casts serious doubts on the apparently compelling evidence for the link between denuded zones and diffusional creep. Specifically, denuded zones are clearly observed under conditions that are explicitly not diffusional creep. Additionally, the denuded zones are often found in directions that are not orthogonal to the applied stress. Other mechanisms that can account for the observations of denuded zones are discussed. It is proposed that grain boundary sliding accommodated by slip is the rate-controlling process in the stress range where denuded zones have been observed. It is likely that the denuded zones are created by dissolution of precipitates at grain boundaries that are simultaneously sliding and migrating during creep.

  6. Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations

    International Nuclear Information System (INIS)

    An adapted simulation method is used to systematically study grain boundary motion at velocities and driving forces across more than five orders of magnitude. This analysis reveals that grain boundary migration can occur in two modes, depending upon the temperature (T) and applied driving force (P). At low P and T, grain boundary motion is diffusional, exhibiting the kinetics of a thermally activated system controlled by grain boundary self-diffusion. At high P and T, grain boundary migration exhibits the characteristic kinetic scaling behavior of a ballistic process. A rather broad transition range in both P and T lies between the regimes of diffusive and ballistic grain boundary motion, and is charted here in detail. The recognition and delineation of these two distinct modes of grain boundary migration also leads to the suggestion that many prior atomistic simulations might have probed a different kinetic regime of grain boundary motion (ballistic) as compared to that revealed in most experimental studies (diffusional).

  7. 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.

  8. Materials Design of Microstructure in Grain Boundary and Second Phase Particles

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    A concept of microstructure design for materials or materials microstructure engineering is proposed. The argument was suggested based on literature review and some our new research work on second phase strengthening mechanisms and mechanical property modeling of a particulate reinforced metal matrix composite. Due to development of computer technology, it is possible now for us to establish the relationship between microstructures and properties systematically and quantitatively by analytical and numerical modeling in the research scope of computerization materials. Discussions and examples on intellectual optimization of microstructure are presented on two aspects:grain boundary engineering and optimal geometry of particulate reinforcements in two-phase materials.

  9. COBALT SEGREGATION IN CARBIDE GRAIN BOUNDARIES IN WC-Co COMPOSITES

    OpenAIRE

    Vicens, J.; Dubon, A.; Laval, J; Benjdir, M.; Nouet, G.

    1990-01-01

    The cobalt concentration at WC-WC grain boundaries in WC-Co composites was determined via X-ray energy dispersive analysis in STEM. Cobalt profiles were performed-across coincidence grain boundaries Σ2 and Σ5 with a (10(-1)0) prismatic plane. A small cobalt segregation has been detected when dislocations were imaged in the grain boundaries. The cobalt segregation value is compared to the segregation ratio obtained in low angle and general grain boundaries.

  10. EFFECT OF GRAIN BOUNDARY SEGREGATION OF ANTIMONY ON RELAXATION AT GRAIN BOUNDARIES IN SILICON-IRON ALLOYS

    OpenAIRE

    Iwasaki, Y.; Fujimoto, K

    1981-01-01

    A sharp grain boundary peak appears in both 2 and 3% silicon-iron alloys due to a substitutional solute of silicon. This peak is highly sensitive to the segregation of the third element of antimony and, contrary to orthodox solute peaks in binary and ternary alloys, largely decreases in magnitude on heating after a segregation treatment. The subsequent measurement on cooling returns the peak to the ordinary magnitude. As a function of annealing time at a temperature of segregation, the height...

  11. Influence of Kilo-Electron Oxygen Ion Irradiation on Structural, Electrical and Optical Properties of CdTe Thin Films

    Science.gov (United States)

    Honey, Shehla; Thema, F. T.; Bhatti, M. T.; Ishaq, A.; Naseem, Shahzad; Maaza, M.

    2016-09-01

    In this paper, effect of oxygen (O+) ion irradiation on the properties of polycrystalline cubic structure CdTe thin films has been investigated. CdTe thin films were irradiated with O+ ions of energy 80keV at different fluence ranging from 1×1015 to 5×1016 ion/cm2 at room temperature. At 1×1015 ion/cm2 O+ ions fluence, the CdTe structure was maintained while XRD peaks of cubic phase were shifted toward lower angles. At 5×1016 ion/cm2 O+ ions fluence, cubic structure of CdTe thin films was transformed into hexagonal structure. In addition, electrical resistivity and optical bandgap were decreased with increasing O+ ion beam irradiation.

  12. Extracting Cu Diffusion Parameters in Polycrystalline CdTe

    Energy Technology Data Exchange (ETDEWEB)

    Akis, Richard [Arizona State Univeristy; Brinkman, Daniel [Arizona State Univeristy; Sankin, Igor [First Solar; Fang, Tian [First Solar; Guo, Da [Arizona State Univeristy; Dragica, Vasileska [Arizona State Univeristy; Ringhofer, Christian [Arizona State University

    2014-06-13

    It is well known that Cu plays an important role in CdTe solar cell performance as a dopant. In this work, a finite-difference method is developed and used to simulate Cu diffusion in CdTe solar cells. In the simulations, which are done on a two-dimensional (2D) domain, the CdTe is assumed to be polycrystal-line, with the individual grains separated by grain boundaries. When used to fit experimental Cu concentration data, bulk and grain boundary diffusion coefficients and activation energies for CdTe can be extracted. In the past, diffusion coefficients have been typically obtained by fitting data to simple functional forms of limited validity. By doing full simulations, the simplifying assumptions used in those analytical models are avoided and diffusion parameters can thus be determined more accurately.

  13. Modeling Copper Diffusion in Polycrystalline CdTe Solar Cells

    Energy Technology Data Exchange (ETDEWEB)

    Akis, Richard [Arizona State University; Brinkman, Daniel [Arizona State University; Sankin, Igor [First Solar; Fang, Tian [First Solar; Guo, Da [Arizona State Univeristy; Vasileska, Dragica [Arizona State University; Ringhofer, Christain [Arizona State University

    2014-06-06

    It is well known that Cu plays an important role in CdTe solar cell performance as a dopant. In this work, a finite-difference method is developed and used to simulate Cu diffusion in CdTe solar cells. In the simulations, which are done on a two-dimensional (2D) domain, the CdTe is assumed to be polycrystalline, with the individual grains separated by grain boundaries. When used to fit experimental Cu concentration data, bulk and grain boundary diffusion coefficients and activation energies for CdTe can be extracted. In the past, diffusion coefficients have been typically obtained by fitting data to simple functional forms of limited validity. By doing full simulations, the simplifying assumptions used in those analytical models are avoided and diffusion parameters can thus be determined more accurately

  14. 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

  15. Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface.

    Science.gov (United States)

    Sun, Ce; Paulauskas, Tadas; Sen, Fatih G; Lian, Guoda; Wang, Jinguo; Buurma, Christopher; Chan, Maria K Y; Klie, Robert F; Kim, Moon J

    2016-01-01

    Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission electron microscopy (STEM) of a [1-10]/(110) 4.8° tilt grain boundary reveals that the interface is composed of three distinct types of Lomer dislocations. Geometrical phase analysis is used to map strain fields, while STEM and density functional theory (DFT) modeling determine the atomic structure at the interface. The electronic structure of the dislocation cores calculated using DFT shows significant mid-gap states and different charge-channeling tendencies. Cl-doping is shown to reduce the midgap states, while maintaining the charge separation effects. This report offers novel avenues for exploring grain boundary effects in CdTe-based solar cells by fabricating controlled bicrystal interfaces and systematic atomic-scale analysis. PMID:27255415

  16. Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface

    Science.gov (United States)

    Sun, Ce; Paulauskas, Tadas; Sen, Fatih G.; Lian, Guoda; Wang, Jinguo; Buurma, Christopher; Chan, Maria K. Y.; Klie, Robert F.; Kim, Moon J.

    2016-06-01

    Extended defects are of considerable importance in determining the electronic properties of semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole recombination. We employ model systems to study the effects of dislocations in CdTe by constructing grain boundaries using wafer bonding. Atomic-resolution scanning transmission electron microscopy (STEM) of a [1–10]/(110) 4.8° tilt grain boundary reveals that the interface is composed of three distinct types of Lomer dislocations. Geometrical phase analysis is used to map strain fields, while STEM and density functional theory (DFT) modeling determine the atomic structure at the interface. The electronic structure of the dislocation cores calculated using DFT shows significant mid-gap states and different charge-channeling tendencies. Cl-doping is shown to reduce the midgap states, while maintaining the charge separation effects. This report offers novel avenues for exploring grain boundary effects in CdTe-based solar cells by fabricating controlled bicrystal interfaces and systematic atomic-scale analysis.

  17. Final report: Constructing comprehensive models of grain boundaries using high-throughput experiments

    Energy Technology Data Exchange (ETDEWEB)

    Demkowicz, Michael [Texas A & M Univ., College Station, TX (United States); Schuh, Christopher [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Marzouk, Youssef [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

    2016-08-29

    This is the final report on project DE-SC0008926. The goal of this project was to create capabilities for constructing, analyzing, and modeling experimental databases of the crystallographic characters and physical properties of thousands of individual grain boundaries (GBs) in polycrystalline metals. This project focused on gallium permeation through aluminum (Al) GBs and hydrogen uptake into nickel (Ni) GBs as model problems. This report summarizes the work done within the duration of this project (including the original three-year award and the subsequent one-year renewal), i.e. from August 1, 2012 until April 30, 2016.

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

    Science.gov (United States)

    Suzudo, Tomoaki; Yamaguchi, Masatake

    2015-10-01

    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.

  19. Physics and applications of novel structures with CVD graphene: edges, grain boundaries, twisted bilayers, and hybrids

    Science.gov (United States)

    Chen, Yong P.

    2014-03-01

    In this talk, I will discuss experimental studies (including electronic transport, optical/Raman, and STM) of physical properties of various novel synthetic graphene structures formed in CVD graphene grown on Cu, including edges of graphene single crystals, grain boundaries between such single crystals, and twisted bilayer graphene. Such synthetic graphene structures could be used as playground to explore novel physics and engineer new functionalities in graphene based electronic devices. Furthermore, I will discuss graphene based ``hybrid'' materials combining CVD graphene with semiconductor and metallic nanostructures for potential optoelectronic and plasmonics applications.

  20. Solute segregation on Σ3 and random grain boundaries in type 316L stainless steel

    International Nuclear Information System (INIS)

    Solute segregation and impurity segregation on random and Σ3 grain boundaries in a type 316L stainless steel were investigated by means of atom probe tomography (APT). Segregation of Mo, P, B, and C was observed on random grain boundaries, irrespective of grain boundary misorientation. Two-dimensional concentration maps along the grain boundary plane revealed that the concentrations of all segregated elements were not homogeneous and no co-segregation was observed. In contrast, no segregation was observed on Σ3 grain boundaries

  1. Carbon on Quartz Grain Boundaries: Continuous Films versus Isolated Plates

    Science.gov (United States)

    Price, J. D.; Watson, E. B.; Wark, D. A.

    2003-12-01

    Piston-cylinder experiments on quartzites containing a small amount of carbon were conducted at 1.0-1.4 GPa and 850-1500° C in order to assess the microstructure of graphite along grain boundaries in deep crustal materials. In one series of experiments, polished 3mm diameter single-crystal quartz discs were coated with ˜50 to 150 nm of evaporated carbon or 500 to 1000 nm of alcohol-based carbon paint. Stacks of these were subjected to high P-T conditions for durations ranging from 5 minutes to 10 days. Observations from our earlier experiments suggested that the coatings become discontinuous with time at high temperature. However, more recent observations show that coated disc boundaries contain a dark, interconnected material: those subjected to lower temperatures and shorter durations exhibited continuous films; those run at higher temperatures for longer durations contained thicker, yet still interconnected dendrite and plate structures. In contrast, relatively fine-grained synthetic quartzites produced at similar conditions typically do not contain continuous films. Quartz powder with an initial grain size between 75-150 μ m, coated with 30-50 nm of evaporated carbon, was subjected to 850-1300° C for durations ranging from 1 hour to 6 days. Only very short runs at low temperatures contained irregular boundaries still darkened by a connected film; longer duration and higher temperature quartzites exhibited texturally-equilibrated quartz grains accompanied by isolated small opaque carbon plates located along grain corners, edges, and grain boundaries. Identical features are seen in additional quartzite materials constructed in graphite cylinders using uncoated powdered silica glass or smaller quartz crystals (<22 μ m) taken to 1000° C and 1.4 GPa for 14 days. The results suggest that carbon may remain as a connected surface, at least metastably, on silicate mineral boundaries in the absence of grain boundary movement. With grain growth, carbon diffuses

  2. Quantitative high resolution electron microscopy of grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Campbell, G.H., King, W.E., Cohen, D., Carter, C.B.

    1996-12-12

    The {Sigma}11 (113)/[1{bar 1}0] symmetric tilt grain boundary has been characterized by high resolution transmission electron microscopy. The method by which the images are prepared for analysis is described. The statistics of the image data have been found to follow a normal distribution. The electron-optical imaging parameters used to acquire the image have been determined by nonlinear least-square image simulation optimization within the perfect crystal region of the micrograph. A similar image simulation optimization procedure is used to determine the atom positions which provide the best match between the experimental image and the image simulation.

  3. The role of grain boundary structure and crystal orientation on crack growth asymmetry in aluminum

    Energy Technology Data Exchange (ETDEWEB)

    Adlakha, I. [School for Engineering of Matter, Transport, and Energy, Arizona State University, Tempe, AZ 85287 (United States); Tschopp, M.A. [U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States); Solanki, K.N., E-mail: kiran.solanki@asu.edu [School for Engineering of Matter, Transport, and Energy, Arizona State University, Tempe, AZ 85287 (United States)

    2014-11-17

    Atomistic simulations have shown that the grain boundary (GB) structure affects a number of physical, mechanical, thermal, and chemical properties, which can have a profound effect on macroscopic properties of polycrystalline materials. The research objective herein is to use atomistic simulations to explore the role that GB structure and the adjacent crystallographic orientations have on the directional asymmetry of an intergranular crack (i.e. cleavage behavior is favored along one direction, while ductile behavior along the other direction of the interface) for aluminum grain boundaries. Simulation results from seven 〈110〉 symmetric tilt grain boundaries (STGBs) show that the GB structure and the associated free volume directly influence the stress–strain response, crack growth rate, and crack tip plasticity mechanisms for middle-tension (M(T)) crack propagation specimens. In particular, the structural units present within the GB promote whether a dislocation or twinning-based mechanism operates at the crack tip during intergranular fracture along certain GBs (e.g., the ‘E’ structural unit promotes twinning at the crack tip in Al). Furthermore, the crystallography of the adjacent grains, and therefore the available slip planes, can significantly affect the crack growth rates in both directions of the crack – this creates a strong directional asymmetry in the crack growth rate in the Σ11 (113) and the Σ27 (552) STGBs. Upon comparing these results with the theoretical Rice criterion, it was found that certain GBs in this study (Σ9 (221), Σ11 (332) and Σ33 (441)) show an absence of directional asymmetry in the observed crack growth behavior, in conflict with the Rice criterion. The significance of the present research is that it provides a physical basis for the role of GB character and crystallographic orientation on intergranular crack tip deformation behavior.

  4. Simulation on Grain Boundary Sliding during Superplastic Deformation Using Molecular Dynamics Method

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    Grain growth and grain boundary sliding are the two main superplastic deformation mechanisms. In the paper,simulation work is focused on the sliding of a ∑3 (111) symmetric twist coincidence grain boundary, a ∑13 (110)asymmetric tilt coincidence grain boundary, and a ∑3 (110) symmetric tilt coincidence grain boundary in Al, and the energies of grain boundary for each of equilibrium configurations are computed. An embedded atom method (EAM) potential was used to simulate the atomic interactions in a bicrystal containing more than 2000 atoms. At 0 K, the relationships between total potential energy and time steps for ∑3 (111) symmetric twist coincidence grain boundary and ∑3 (110) symmetric tilt coincidence grain boundary during sliding at 2 m/s represent the periodic characteristic. However, the relationship between total potential energy and time steps for ∑13 (110) asymmetric tilt coincidence grain boundary represents the damp surge characteristic. It is found that grain boundary sliding for ∑ 3 (110) symmetric tilt coincidence grain boundary is coupled with apparent grain boundary migration.

  5. Creep deformation of grain boundary in a highly crystalline SiC fibre.

    Science.gov (United States)

    Shibayama, Tamaki; Yoshida, Yutaka; Yano, Yasuhide; Takahashi, Heishichiro

    2003-01-01

    Silicon carbide (SiC) matrix composites reinforced by SiC fibres (SiC/SiC composites) are currently being considered as alternative materials in high Ni alloys for high-temperature applications, such as aerospace components, gas-turbine energy-conversion systems and nuclear fusion reactors, because of their high specific strength and fracture toughness at elevated temperatures compared with monolithic SiC ceramics. It is important to evaluate the creep properties of SiC fibres under tensile loading in order to determine their usefulness as structural components. However, it would be hard to evaluate creep properties by monoaxial tensile properties when we have little knowledge on the microstructure of crept specimens, especially at the grain boundary. Recently, a simple fibre bend stress relaxation (BSR) test was introduced by Morscher and DiCarlo to address this problem. Interpretation of the fracture mechanism at the grain boundary is also essential to allow improvement of the mechanical properties. In this paper, effects of stress applied by BSR test on microstructural evolution in advanced SiC fibres, such as Tyranno-SA including small amounts of Al, are described and discussed along with the results of microstructure analysis on an atomic scale by using advanced microscopy.

  6. Photoluminescence and photoelectric properties of CdTe crystals doped with Er atoms

    International Nuclear Information System (INIS)

    The low-temperature photoluminescence (PL) and photodiffusion spectra of CdTe crystals doped with Er atoms were measured. The most intensive and narrow line in the PL spectrum is A°X-line which is caused by the emission of an exciton bound to a neutral center associated with Na residual impurity. The presence of Na atoms in CdTe:Er crystals is supported by observation of recombination between electrons of the conduction band and acceptor levels associated with these impurity atoms. Other PL bands caused by optical transition with participation of donor–acceptor pairs (DAP) are also observed. It is shown that in this case P acceptor centers and donors caused by the presence of Al atoms situated in the Cd sites take part in the recombination process. The PL bands associated with recombination of DAP which include the complex acceptor centers do not appear in the PL spectra. Our findings indicate a high optical quality of the crystals. Thus, they provide a way to improve structural properties of CdTe crystals using the ability of rare earth (RE) elements to react with residual impurities in semiconductor materials. This is a result of the manifestation of so-called “cleaning” process of the semiconductor materials by their doping with RE elements. - Highlights: • The photoluminescence (PL) and photoelectric properties of CdTe:Er crystals were studied. • The PL exciton (A°X)-line and exciton reflection band is very narrow (about 1 meV). • The broad PL bands are due to the recombination of DAPs and (e,A) transitions. • The nature and energy levels of donor and acceptor levels in CdTe:Er were found. • It was shown that Na and P atoms are the residual impurities in the investigated crystals. • The results provide a way to improve the optical properties of CdTe by RE doping

  7. Multiferroic grain boundaries in oxygen-deficient ferroelectric lead titanate.

    Science.gov (United States)

    Shimada, Takahiro; Wang, Jie; Ueda, Taku; Uratani, Yoshitaka; Arisue, Kou; Mrovec, Matous; Elsässer, Christian; Kitamura, Takayuki

    2015-01-14

    Ultimately thin multiferroics arouse remarkable interest, motivated by the diverse utility of coexisting ferroelectric and (anti)ferromagnetic order parameters for novel functional device paradigms. However, the ferroic order is inevitably destroyed below a critical size of several nanometers. Here, we demonstrate a new path toward realization of atomically thin multiferroic monolayers while resolving a controversial origin for unexpected "dilute ferromagnetism" emerged in nanocrystals of nonmagnetic ferroelectrics PbTiO3. The state-of-the-art hybrid functional of Hartree-Fock and density functional theories successfully identifies the origin and underlying physics; oxygen vacancies interacting with grain boundaries (GBs) bring about (anti)ferromagnetism with localized spin moments at the neighboring Ti atoms. This is due to spin-polarized defect states with broken orbital symmetries at GBs. In addition, the energetics of oxygen vacancies indicates their self-assembling nature at GBs resulting in considerably high concentration, which convert the oxygen-deficient GBs into multiferroic monolayers due to their atomically thin interfacial structure. This synthetic concept that realizes multiferroic and multifunctional oxides in a monolayered geometry through the self-assembly of atomic defects and grain boundary engineering opens a new avenue for promising paradigms of novel functional devices. PMID:25485474

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

    OpenAIRE

    Ghasem Rezanejade Bardajee; Zari Hooshyar

    2013-01-01

    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 propertie...

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

    Energy Technology Data Exchange (ETDEWEB)

    Vigil-Galan, O. [Escuela Superior de Fisica y Matematicas-I.P.N., Edificio de Fisica Avanzada, av. IPN y Juan de Dios Batiz s/n U.P.A.L.M. 07738 Mexico D.F. (Mexico)]. E-mail: osvaldo@esfm.ipn.mx; Sanchez-Meza, E. [Escuela Superior de Fisica y Matematicas-I.P.N., Edificio de Fisica Avanzada, av. IPN y Juan de Dios Batiz s/n U.P.A.L.M. 07738 Mexico D.F. (Mexico); Ruiz, C.M. [Departamento de Fisica de Materiales, Universidad Autonoma de Madrid, Madrid 28049 (Spain); Sastre-Hernandez, J. [Escuela Superior de Fisica y Matematicas-I.P.N., Edificio de Fisica Avanzada, av. IPN y Juan de Dios Batiz s/n U.P.A.L.M. 07738 Mexico D.F. (Mexico); Morales-Acevedo, A. [Escuela Superior de Fisica y Matematicas-I.P.N., Edificio de Fisica Avanzada, av. IPN y Juan de Dios Batiz s/n U.P.A.L.M. 07738 Mexico D.F. (Mexico); CINVESTAV-IPN, Electrical Engineering Department, Av. IPN No2508, C. P. 07360, Mexico, D. F. (Mexico); Cruz-Gandarilla, F. [Escuela Superior de Fisica y Matematicas-I.P.N., Edificio de Fisica Avanzada, av. IPN y Juan de Dios Batiz s/n U.P.A.L.M. 07738 Mexico D.F. (Mexico); Aguilar-Hernandez, J. [Escuela Superior de Fisica y Matematicas-I.P.N., Edificio de Fisica Avanzada, av. IPN y Juan de Dios Batiz s/n U.P.A.L.M. 07738 Mexico D.F. (Mexico); Saucedo, E. [Departamento de Fisica de Materiales, Universidad Autonoma de Madrid, Madrid 28049 (Spain); Contreras-Puente, G. [Escuela Superior de Fisica y Matematicas-I.P.N., Edificio de Fisica Avanzada, av. IPN y Juan de Dios Batiz s/n U.P.A.L.M. 07738 Mexico D.F. (Mexico); Bermudez, V. [Departamento de Fisica de Materiales, Universidad Autonoma de Madrid, Madrid 28049 (Spain)

    2007-05-31

    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 {sub sc}), open circuit voltage (V {sub OC}), fill factor (FF) and efficiency ({eta}) 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.

  10. Effect of the disorder in graphene grain boundaries: A wave packet dynamics study

    International Nuclear Information System (INIS)

    Chemical vapor deposition (CVD) on Cu foil is one of the most promising methods to produce graphene samples despite of introducing numerous grain boundaries into the perfect graphene lattice. A rich variety of GB structures can be realized experimentally by controlling the parameters in the CVD method. Grain boundaries contain non-hexagonal carbon rings (4, 5, 7, 8 membered rings) and vacancies in various ratios and arrangements. Using wave packet dynamic (WPD) simulations and tight-binding electronic structure calculations, we have studied the effect of the structure of GBs on the transport properties. Three model GBs with increasing disorder were created in the computer: a periodic 5–7 GB, a “serpentine” GB, and a disordered GB containing 4, 8 membered rings and vacancies. It was found that for small energies (E = EF ± 1 eV) the transmission decreases with increasing disorder. Four membered rings and vacancies are identified as the principal scattering centers. Revealing the connection between the properties of GBs and the CVD growth method may open new opportunities in the graphene based nanoelectronics.

  11. Effect of the disorder in graphene grain boundaries: A wave packet dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Vancsó, Péter, E-mail: vancso.peter@ttk.mta.hu [Institute of Technical Physics and Materials Science, Centre for Natural Sciences, PO Box 49, H-1525 Budapest (Hungary); Korean-Hungarian Joint Laboratory for Nanosciences, PO Box 49, H-1525 Budapest (Hungary); Márk, Géza I. [Institute of Technical Physics and Materials Science, Centre for Natural Sciences, PO Box 49, H-1525 Budapest (Hungary); Korean-Hungarian Joint Laboratory for Nanosciences, PO Box 49, H-1525 Budapest (Hungary); Lambin, Philippe; Mayer, Alexandre [Department of Physics of Matter and Radiation, University of Namur, 61, Rue de Bruxelles, B-5000 Namur (Belgium); Hwang, Chanyong [Center for Nano-characterization, Division of Industrial Metrology, Korea Research Institute of Standards and Science, Yuseong, Daejeon 305-340 (Korea, Republic of); Korean-Hungarian Joint Laboratory for Nanosciences, PO Box 49, H-1525 Budapest (Hungary); Biró, László P. [Institute of Technical Physics and Materials Science, Centre for Natural Sciences, PO Box 49, H-1525 Budapest (Hungary); Korean-Hungarian Joint Laboratory for Nanosciences, PO Box 49, H-1525 Budapest (Hungary)

    2014-02-01

    Chemical vapor deposition (CVD) on Cu foil is one of the most promising methods to produce graphene samples despite of introducing numerous grain boundaries into the perfect graphene lattice. A rich variety of GB structures can be realized experimentally by controlling the parameters in the CVD method. Grain boundaries contain non-hexagonal carbon rings (4, 5, 7, 8 membered rings) and vacancies in various ratios and arrangements. Using wave packet dynamic (WPD) simulations and tight-binding electronic structure calculations, we have studied the effect of the structure of GBs on the transport properties. Three model GBs with increasing disorder were created in the computer: a periodic 5–7 GB, a “serpentine” GB, and a disordered GB containing 4, 8 membered rings and vacancies. It was found that for small energies (E = EF ± 1 eV) the transmission decreases with increasing disorder. Four membered rings and vacancies are identified as the principal scattering centers. Revealing the connection between the properties of GBs and the CVD growth method may open new opportunities in the graphene based nanoelectronics.

  12. Effect of the disorder in graphene grain boundaries: A wave packet dynamics study

    Science.gov (United States)

    Vancsó, Péter; Márk, Géza I.; Lambin, Philippe; Mayer, Alexandre; Hwang, Chanyong; Biró, László P.

    2014-02-01

    Chemical vapor deposition (CVD) on Cu foil is one of the most promising methods to produce graphene samples despite of introducing numerous grain boundaries into the perfect graphene lattice. A rich variety of GB structures can be realized experimentally by controlling the parameters in the CVD method. Grain boundaries contain non-hexagonal carbon rings (4, 5, 7, 8 membered rings) and vacancies in various ratios and arrangements. Using wave packet dynamic (WPD) simulations and tight-binding electronic structure calculations, we have studied the effect of the structure of GBs on the transport properties. Three model GBs with increasing disorder were created in the computer: a periodic 5-7 GB, a "serpentine" GB, and a disordered GB containing 4, 8 membered rings and vacancies. It was found that for small energies (E = EF ± 1 eV) the transmission decreases with increasing disorder. Four membered rings and vacancies are identified as the principal scattering centers. Revealing the connection between the properties of GBs and the CVD growth method may open new opportunities in the graphene based nanoelectronics.

  13. Long Fe3O4 nanowires decorated by CdTe quantum dots: Synthesis and magnetic-optical properties

    International Nuclear Information System (INIS)

    This work describes the synthesis and magnetic-optical properties of Fe3O4 nanowires decorated by CdTe quantum dots. The composite nanowires with a length of 1 μm and an average diameter of 23±3 nm were prepared in a high yield through the preferential growth of Fe3O4 on CdTe quantum dots using ethylenediamine as template. Their growth mechanism was discussed based on the results of control experiments. Studies on the optical and magnetic properties of the composite nanowires reveal that they assume not only yellow-green emission feature but also room temperature ferromagnetism. - Graphical abstract: The long and flexible CdTe quantum dots-decorated Fe3O4 nanowires assume not only room temperature ferromagnetism but also strong luminescent effect

  14. Multiscale model of metal alloy oxidation at grain boundaries

    International Nuclear Information System (INIS)

    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 Cr2O3. 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 NiAl2O4. 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. Cr2O3 has a plate-like structure with 1.2–1.7 nm wide pores running along the grain boundary, while NiAl2O4 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 pathway for

  15. Physical properties of electron beam evaporated CdTe and CdTe:Cu thin films

    International Nuclear Information System (INIS)

    In this paper, we report on physical properties of pure and Cu doped cadmium telluride (CdTe) films deposited onto corning 7059 microscopic glass substrates by electron beam evaporation technique. X-ray diffraction study showed that all the deposited films belong to amorphous nature. The average transmittance of the films is varied between 77% and 90%. The optical energy band gap of pure CdTe film is 1.57 eV and it decreased to 1.47 eV upon 4 wt. % of Cu addition, which may be due to the extension of localized states in the band structure. The refractive index of the films was calculated using Swanepoel method. It was observed that the dispersion data obeyed the single oscillator of the Wemple-Didomenico model, from which the dispersion energy (Ed) parameters, dielectric constants, plasma frequency, and oscillator energy (Eo) of CdTe and CdTe:Cu films were calculated and discussed in detail with the light of possible mechanisms underlying the phenomena. The variation in intensity of photoluminescence band edge emission peak observed at 820 nm with Cu dopant is due to the change in surface state density. The observed trigonal lattice of Te peaks in the micro-Raman spectra confirms the p-type conductive nature of films, which was further corroborated by the Hall effect measurement. The lowest resistivity of 6.61 × 104 Ω cm was obtained for the CdTe:Cu (3 wt. %) film

  16. 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 at...... and a common neighbor analysis. Annealing events leading to lowering of the energy typically involved concerted displacement of several atoms-even as many as 10 atoms displaced by more than half an Angstrom. Increased local icosahedral ordering is observed in the boundary layer, but local HCP...... coordination 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...

  17. Scanning Kelvin probe measurements on As-doped CdTe solar cells

    International Nuclear Information System (INIS)

    Scanning Kelvin probe microscopy (SKPM) has been used to study the Fermi level shift in arsenic (As) doped cadmium telluride (CdTe) photovoltaic devices. The contact potential difference (CPD) between probe tip and sample surface revealed that increasing As concentrations in CdTe led to a decrease in CPD. This highlighted a downward shift in the CdTe Fermi level and an increase in the CdTe work function. Using a highly oriented pyrolytic graphite sample in ambient conditions as a reference, the absolute work functions of the CdTe samples were estimated to vary from 3.88 to 4.09 eV. High-resolution SKPM measurements revealed localized shifts in CPD at CdTe grain boundaries. This was directly correlated to As doping concentrations, and indicated the segregation of As to grain boundaries. A mechanism is proposed where localized band bending at grain boundaries channels minority carriers away from the grain boundary, leading to reduced carrier recombination. (paper)

  18. A study on the role of grain boundary engineering in promoting high-cycle fatigue resistance and improving reliability in nickel base superalloys for propulsion systems

    Science.gov (United States)

    Gao, Yong

    High-cycle fatigue, involving the premature initiation and/or rapid propagation of small cracks to failure due to high-frequency (vibratory) loading, remains the principal cause of failures in military gas-turbine propulsion systems. The objective of this study is to examine whether the resistance to high-cycle fatigue failures can be enhanced by grain-boundary engineering, i.e., through the modification of the spatial distribution and topology of the grain boundaries in the microstructure. While grain boundary engineering has been used to obtain significant improvements in intergranular corrosion and cracking, creep and cavitation behavior, toughness and plasticity, cold-work embrittlement, and weldability, only very limited, but positive, results exist for fatigue. Accordingly, using a commercial polycrystalline nickel base gamma/gamma' superalloy, ME3, as a typical engine disk material, sequential thermomechanical processing, involving alternate cycles of strain and annealing, is used to (i) modify the proportion of special grain boundaries, and (ii) interrupt the connectivity of the random boundaries in the grain boundary network. The processed microstructures are then subjected to fracture-mechanics based high cycle fatigue testing to evaluate how the crack initiation and small- and large-crack growth properties are affected and to examine how the altered grain boundary population and connectivity can influence growth rates and overall lifetimes. The effect of such grain-boundary engineering on the fatigue-crack-propagation behavior of large (˜8 to 20 mm), through-thickness cracks at 25, 700, and 800°C was examined. Although there was little influence of an increased special boundary fraction at ambient temperatures, the resistance to near-threshold crack growth was definitively improved at elevated temperatures, with fatigue threshold-stress intensities some 10 to 20% higher than at 25°C, concomitant with a lower proportion (˜20%) of intergranular

  19. Effect of grain-boundary flux pinning in MgB2 with columnar structure

    International Nuclear Information System (INIS)

    We studied the flux pinning properties by grain boundaries in MgB2 films prepared by using a hybrid physical chemical vapor deposition method on the c-axis oriented sapphire substrates. All the films we report here had the columnar grains with the growth direction perpendicular to the substrates and the grain sizes in the range of a few hundred nanometers. At very low magnetic fields, no discernable grain-boundary (GB) pinning effect was observed in all measuring temperatures, but above those fields, the effect of GB flux pinning was observed as enhanced critical current densities (Jcs) and reduced resistances when an external magnetic field (B) was aligned parallel to the c-axis. We interpret the B dependence of Jc in the terms of flux line lattice shear inside the columnar grains activated by dislocations of Frank-Read source while the flux lines pinned by GB act as anchors for dislocations. Magnetic field dependence of flux pinning force density for B parallel to the c-axis was reasonably explained by the above model.

  20. Investigation of grain boundary migration in situ by synchrotron x-ray topography

    International Nuclear Information System (INIS)

    Grain boundary migration has been investigated in prestrained monocrystalline specimens of aluminum in situ, continuously and at temperatures ranging from 415 to 610 degrees C by synchrotron (polychromatic) x-ray topography (SXRT). In general, new (recrystallized) grains nucleate at prepositioned surface indentations and expand into the prestrained matrix, revealing complex evolution of crystallographic facets and occasional generation of (screw) dislocations in the wake of the moving boundaries. Analysis of corresponding migration rates for several faceted grain boundaries yields activation energies ranging from 56 to 125 kCal/mole, depending on the grain boundary character. It is concluded that grain boundary mobility is a sensitive function of grain boundary inclination, resulting in ultimate survival of low-mobility (faceted) inclinations as a natural consequence of growth selection. Advantages and disadvantages associated with measurement of grain boundary migration by SXRT are enumerated and correspondi

  1. Ostwald Ripening of Diffusion-Limited Small-Size Precipitates at Grain Boundaries

    OpenAIRE

    A.V. Koropov

    2012-01-01

    The paper describes a theoretical study of the Ostwald ripening of two-dimensional small-size precipitates of a newly formed phase at the grain boundary of finite thickness, taking into account the diffusion of impurity atoms from the grain interior to the grain boundary. The precipitate growth is believed to be limited by the impurity-atom diffusion in the grain boundary. The asymptotic time dependences are found for the average and critical precipitate radius, supersaturation of solid solut...

  2. Energy scales in YBaCuO grain boundary biepitaxial Josephson junctions

    International Nuclear Information System (INIS)

    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.

  3. Grain boundary sliding at high temperature deformation in cold-rolled ODS ferritic steels

    Energy Technology Data Exchange (ETDEWEB)

    Sugino, Yoshito, E-mail: y-sugino@eng.hokudai.ac.jp [Materials Science and Engineering, Graduate School of Engineering, Hokkaido University, N13, W-8, Kita-ku, Sapporo 060-8628 (Japan); Ukai, Shigeharu [Materials Science and Engineering, Faculty of Engineering, Hokkaido University, N13, W-8, Kita-ku, Sapporo 060-8628 (Japan); Leng, Bin [Materials Science and Engineering, Graduate School of Engineering, Hokkaido University, N13, W-8, Kita-ku, Sapporo 060-8628 (Japan); Oono, Naoko; Hayashi, Shigenari [Materials Science and Engineering, Faculty of Engineering, Hokkaido University, N13, W-8, Kita-ku, Sapporo 060-8628 (Japan); Kaito, Takeji; Ohtsuka, Satoshi [Advanced Nuclear System R and D Directorate, Japan Atomic Energy Agency (JAEA), 4002, Narita, Oarai, Ibaraki 311-1393 (Japan)

    2014-09-15

    A tensile test was performed at a loading direction perpendicular to elongated cold-rolled grains, and it confirmed the step of the scratched lines across the grain boundaries on the specimen surface, providing evidence for grain boundary sliding in oxide dispersion strengthened (ODS) steels. Dynamic recovery within the grains was also observed, and a simple model was constructed that consisted of grain boundary sliding and mismatch accommodation induced by vacancy flow. It was confirmed that such grain boundary sliding was suppressed in ODS steel relative to iron as a result of the pinning of the dislocation movement by the dispersed oxide particles.

  4. THE INSTABILITY OF THE DIFFUSION-CONTROLLED GRAIN-BOUNDARY VOID IN STRESSED SOLID

    Institute of Scientific and Technical Information of China (English)

    王华; 李中华

    2003-01-01

    As atoms migrate along a void surface and grain-boundary, driven by various thermodynamic forces, the grain-boundary void changes its shape and volume. When the void changes its configuration, the free energy of the system also changes. In this article, the free energy is calculated for an evolving grain-boundary void filled with gas in a stressed solid. Then the instability conditions and the equilibrium shape of the void are determined as a function of the grain-boundary and surface energies, the void volume, the externally applied stresses, as well as the internal pressure built up by the gas filled in the void.

  5. Effect of thermal cycling on impurity grain boundary segregation in maraging steel

    International Nuclear Information System (INIS)

    The paper presents results of Auger spectroscopy of grain boundary elemental composition of maraging steel 11Cr10Ni2TiMo after typical heat treatment followed by thermal cycling. Specimens in the austenitic condition were subjected to aging at 550 deg. C and to cyclic heat treatment. Afterwards specimens were doped by hydrogen in an electrolytic cell in order to produce grain boundary brittleness. Fracture was performed by tensile loading in an ultrahigh vacuum chamber of a special Auger spectrometer. A noticeable phosphorus grain boundary segregation was observed after aging at 550 deg. C. A substantial decrease in grain boundary impurity segregation following thermal cycling has been observed

  6. Grain Boundary Engineering for Assessing Durability and Aging Issues with Nickel-Based Superalloys Project

    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...

  7. Investigation of grain boundary activity in nanocrystalline Al under an indenter by using a multiscale method

    Institute of Scientific and Technical Information of China (English)

    Shao Yu-Fei; Yang Xin; Zhao Xing; Wang Shao-Qing

    2012-01-01

    Grain boundary activity in nanocrystalline Al under an indenter is studied by using a multiscale method.It is found that grain boundaries and twin boundaries can be transformed into each other by emitting and absorbing dislocations.The transition processes might result in grain coarsening and refinement events.Dislocation reflection generated by a piece of stable grain boundary is also observed,because of the complex local atomic structure within the nanocrystalline Al.This implies that nanocrystalline metals might improve their internal structural stability with the help of some special local grain boundaries.

  8. Formation of Graphene Grain Boundaries on Cu(100) Surface and a Route Towards Their Elimination in Chemical Vapor Deposition Growth

    OpenAIRE

    Qinghong Yuan; Guangyao Song; Deyan Sun; Feng Ding

    2014-01-01

    Grain boundaries (GBs) in graphene prepared by chemical vapor deposition (CVD) greatly degrade the electrical and mechanical properties of graphene and thus hinder the applications of graphene in electronic devices. The seamless stitching of graphene flakes can avoid GBs, wherein the identical orientation of graphene domain is required. In this letter, the graphene orientation on one of the most used catalyst surface — Cu(100) surface, is explored by density functional theory (DFT) calculatio...

  9. Atomic structures and oxygen dynamics of CeO2 grain boundaries

    Science.gov (United States)

    Feng, Bin; Sugiyama, Issei; Hojo, Hajime; Ohta, Hiromichi; Shibata, Naoya; Ikuhara, Yuichi

    2016-02-01

    Material performance is significantly governed by grain boundaries (GBs), a typical crystal defects inside, which often exhibit unique properties due to the structural and chemical inhomogeneity. Here, it is reported direct atomic scale evidence that oxygen vacancies formed in the GBs can modify the local surface oxygen dynamics in CeO2, a key material for fuel cells. The atomic structures and oxygen vacancy concentrations in individual GBs are obtained by electron microscopy and theoretical calculations at atomic scale. Meanwhile, local GB oxygen reduction reactivity is measured by electrochemical strain microscopy. By combining these techniques, it is demonstrated that the GB electrochemical activities are affected by the oxygen vacancy concentrations, which is, on the other hand, determined by the local structural distortions at the GB core region. These results provide critical understanding of GB properties down to atomic scale, and new perspectives on the development strategies of high performance electrochemical devices for solid oxide fuel cells.

  10. Photoluminescence and Electroluminescence Properties of CdTe Nanoparticles in Conjugated Polymer Hosts

    Institute of Scientific and Technical Information of China (English)

    GUO, Fengqi; XIE, Puhui

    2009-01-01

    The photoinduced energy transfer process from conjugated polymer (PPE4+) to CdTe nanocrystals was found both in solutions and in thin films by a fluorescence spectroscopic technique. Films of PPE4+ blended with CdTe-2 nanocrystals were formed by an electrostatic layer-by-layer assembly technique. Light emitting diodes were fabricated using CdTe-2 as an emitter in PPE4+ host. PPE4+ works as a molecular wire in the energy transfer process from the polymer to the CdTe-2 nanocrystals.

  11. A new method for evaluation of transport properties in CdTe and CZT detectors

    CERN Document Server

    Jung, M; Fougeres, P; Hage-Ali, M; Siffert, P

    1999-01-01

    The precise evaluation of transport properties of both electrons and holes in compound semiconductor detectors, like CdTe or CZT, is of great interest for the development of these devices. Although the electron behaviour can be measured in most cases, that of holes is much more difficult. Both alpha or gamma radiations, as well as conventional computer simulations, have shown their limits. In this paper, we present a new approach based on computer simulations, which are performed at various energies. This model will be applied on various kinds of materials. The results will be discussed in terms of sensitivity of the method, electronic noise level as well as electric field distribution within the detector.

  12. Grain boundary resistance to amorphization of nanocrystalline silicon carbide

    Science.gov (United States)

    Chen, Dong; Gao, Fei; Liu, Bo

    2015-11-01

    Under the C displacement condition, we have used molecular dynamics simulation to examine the effects of grain boundaries (GBs) on the amorphization of nanocrystalline silicon carbide (nc-SiC) by point defect accumulation. The results show that the interstitials are preferentially absorbed and accumulated at GBs that provide the sinks for defect annihilation at low doses, but also driving force to initiate amorphization in the nc-SiC at higher doses. The majority of surviving defects are C interstitials, as either C-Si or C-C dumbbells. The concentration of defect clusters increases with increasing dose, and their distributions are mainly observed along the GBs. Especially these small clusters can subsequently coalesce and form amorphous domains at the GBs during the accumulation of carbon defects. A comparison between displacement amorphized nc-SiC and melt-quenched single crystal SiC shows the similar topological features. At a dose of 0.55 displacements per atom (dpa), the pair correlation function lacks long range order, demonstrating that the nc-SiC is fully amorphilized.

  13. The favourable large misorientation angle grain boundaries in graphene.

    Science.gov (United States)

    Zhang, Xiuyun; Xu, Ziwei; Yuan, Qinghong; Xin, John; Ding, Feng

    2015-12-21

    A grain boundary (GB) in graphene is a linear defect between two specifically oriented graphene edges, whose title angles are denoted as θ1 and θ2, respectively. Here we present a systematic theoretical study on the structure and stability of GBs in graphene as a function of the misorientation angle, Φ = (θ1-θ2) and the GB orientation in multi-crystalline graphene, which is denoted by Θ = (θ1 + θ2). It is surprising that although the number of disorders of the GB, i.e., the pentagon-heptagon pairs (5|7s), reaches the maximum at Φ∼ 30°, the GB formation energy versus the Φ curve reaches a local minimum. The subsequent M-shape of the Efvs. the Φ curve is due to the strong cancellation of the local strains around 5|7 pairs by the "head-to-tail" formation. This study successfully explains many previously observed experimental puzzles, such as the multimodal distribution of GBs and the abundance of GB misorientation angles of ∼30°. Besides, this study also showed that the formation energy of GBs is less sensitive to Θ, although the twin boundaries are slightly more stable than others. PMID:26568448

  14. Local and bulk melting of Cu at grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Shengnian [Los Alamos National Laboratory; Han, Li - Bo [USTC; An, Qi [USTC/CALTECH; Fu, Rong - Shan [USTC; Zheng, Lianqing [FSU

    2008-01-01

    We investigate gain boundary (GB) melting using molecular dynamics simulations on face-centered-cubic Cu bicrystals with symmetric {l_angle}110{r_angle} tilt grain boundaries. Two representative types of GBs are explored: {Sigma} = 11/(113)/50.48{sup o} (low GB energy) and {Sigma} = 27/(552)/148.41{sup o} (high GB energy). The temperature and temporal evolutions of the Cu bicrystals under stepped heating are characterized in terms of order parameters and diffusion coefficients, as ell as the nucleation and growth of melt. Within the GB region, continuous local melting precedes discontinuous bulk melting, while continuous solid state disordering may precede local melting. Premelting may occur for local melting but not for bulk melting. For {Sigma} = 11/(113)/50.48{sup o}, premelting of the GB region is negligible, and local melting occurs near the thermodynamic melting temperature. The GB region as a whole is superheated by about 13% before its bulk melting. In the case of {Sigma} = 27/(552)/148.41, considerable premelting is observed for local melting, while the bulk melting occurs with negligible superheating. The exact melting behavior of a general GB depends on the GB energy, but is likely bracketed within these two cases.

  15. Molecular dynamics simulations of point defects in plutonium grain boundaries

    Institute of Scientific and Technical Information of China (English)

    Ao Bing-Yun; Xia Ji-Xing; Chen Pi-Heng; Hu Wang-Yu; Wang Xiao-Lin

    2012-01-01

    A modified analytic embedded atom method (MAEAM) potential is constructed for fcc δ-Pu.Molecular dynamics (MD) simulations with the potential are performed to investigate the interactions between two symmetrical tilt grain boundaries (GBs) and point defects such as He atom,vacancy and self-interstitial atom (SIA) in Pu.The calculated results show that point defect formation energies are on average lower than those in the lattice but variations from site to site along the GBs are very remarkable.Both substitutional and interstitial He atoms are trapped at GBs.Interstitial He atom is more strongly bound at the GB core than the substitutional He atom.The binding energy of SIA at GB core is higher than those of He atom and vacancy.GB core can bind many He atoms and SIAs due mainly to the fact that it contains many vacancies.Compared with He atom and SIA,the vacancy far from GB core is difficult to diffuse into the core.The GBs can act as sinks and sources of He atoms and SIAs,which may be a reason for the swelling of Pu after a period of self-irradiation because of the higher concentration of vacancy in the bulk.

  16. 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.

  17. The favourable large misorientation angle grain boundaries in graphene.

    Science.gov (United States)

    Zhang, Xiuyun; Xu, Ziwei; Yuan, Qinghong; Xin, John; Ding, Feng

    2015-12-21

    A grain boundary (GB) in graphene is a linear defect between two specifically oriented graphene edges, whose title angles are denoted as θ1 and θ2, respectively. Here we present a systematic theoretical study on the structure and stability of GBs in graphene as a function of the misorientation angle, Φ = (θ1-θ2) and the GB orientation in multi-crystalline graphene, which is denoted by Θ = (θ1 + θ2). It is surprising that although the number of disorders of the GB, i.e., the pentagon-heptagon pairs (5|7s), reaches the maximum at Φ∼ 30°, the GB formation energy versus the Φ curve reaches a local minimum. The subsequent M-shape of the Efvs. the Φ curve is due to the strong cancellation of the local strains around 5|7 pairs by the "head-to-tail" formation. This study successfully explains many previously observed experimental puzzles, such as the multimodal distribution of GBs and the abundance of GB misorientation angles of ∼30°. Besides, this study also showed that the formation energy of GBs is less sensitive to Θ, although the twin boundaries are slightly more stable than others.

  18. 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.)

  19. Simulations of thermal conductance across tilt grain boundaries in graphene

    Institute of Scientific and Technical Information of China (English)

    Peng Wang; Bo Gong; Qiong Feng; Hong-Tao Wang

    2012-01-01

    Non-equilibrium molecular dynamics (MD) method was performed to simulate the thermal transportation process in graphene nanoribbons (GNRs).A convenient way was conceived to introduce tilt grain boundaries (GBs) into the graphene lattice by repetitive removing C atom rows along certain directions.Comprehensive MD simulations reveal that larger-angle GBs are effective thermal barriers and substantially reduce the average thermal conductivity of GNRs.The GB thermal conductivity is ~ 10 W.m-1·K-1 for a bicrystal GNR with a misorientation of 21.8°,which is ~97% less than that of a prefect GNR with the same size.The total thermal resistance has a monotonic dependence on the density of the 5-7 defects along the GBs.A theoretical model is proposed to capture this relation and resolve the contributions by both the reduction in the phonon mean free path and the defect-induced thermal resistance.

  20. Disjoining potential and grain boundary premelting in binary alloys

    Science.gov (United States)

    Hickman, J.; Mishin, Y.

    2016-06-01

    Many grain boundaries (GBs) in crystalline materials develop highly disordered, liquidlike structures at high temperatures. In alloys, this premelting effect can be fueled by solute segregation and can occur at lower temperatures than in single-component systems. A premelted GB can be modeled by a thin liquid layer located between two solid-liquid interfaces interacting by a disjoining potential. We propose a single analytical form of the disjoining potential describing repulsive, attractive, and intermediate interactions. The potential predicts a variety of premelting scenarios, including thin-to-thick phase transitions. The potential is verified by atomistic computer simulations of premelting in three different GBs in Cu-Ag alloys employing a Monte Carlo technique with an embedded atom potential. The disjoining potential has been extracted from the simulations by analyzing GB width fluctuations. The simulations confirm all shapes of the disjoining potential predicted by the analytical model. One of the GBs was found to switch back and forth between two (thin and thick) states, confirming the existence of thin-to-thick phase transformations in this system. The proposed disjoining potential also predicts the possibility of a cascade of thin-to-thick transitions caused by compositional oscillations (patterning) near solid-liquid interfaces.

  1. Influence of Grain Boundary on Fatigue Behavior of Ni-base Bicrystals

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The influence of the grain boundary on the fatigue behavior was studied by two three-point-bending (TPB) specimens.One TPB specimen was named Bicrystal 1, whose pre-crack was along the grain boundary and the applied loadparalleled to pre-crack direction, while the other TPB specimen was named Bicrystal 2, whose the pre-crack wasperpendicular to the grain boundary and the applied load paralleled also to the pre-crack. It was found that the rateof the fatigue crack growth of Bicrystal 1 was about a tenfold higher than that of Bicrystal 2. The fatigue behaviorof Bicrystal 2 specimens was dependent on the distance between the crack tip and grain boundary. The crack growthrate was highest when the crack tip was at a critical distance to the grain boundary, while the rate was the lowestwhen the crack tip reached grain boundary. After the crack was over the grain boundary, the crack growth rateincreased. The crystallographic finite element method was applied to analyze the stress and strain structure aheadof the crack, in order to reveal the above characteristics of the fatigue behavior. It is the grain boundary-inducedredistribution of stresses near the crack tip that induces the difference of fatigue behavior.

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

    International Nuclear Information System (INIS)

    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

  3. Anisotropic radiation-induced segregation in 316L austenitic stainless steel with grain boundary character

    International Nuclear Information System (INIS)

    Radiation-induced segregation (RIS) and subsequent depletion of chromium along grain boundaries has been shown to be an important factor in irradiation-assisted stress corrosion cracking in austenitic face-centered cubic (fcc)-based alloys used for nuclear energy systems. A full understanding of RIS requires examination of the effect of the grain boundary character on the segregation process. Understanding how specific grain boundary structures respond under irradiation would assist in developing or designing alloys that are more efficient at removing point defects, or reducing the overall rate of deleterious Cr segregation. This study shows that solute segregation is dependent not only on grain boundary misorientation, but also on the grain boundary plane, as highlighted by markedly different segregation behavior for the Σ3 incoherent and coherent grain boundaries. The link between RIS and atomistic modeling is also explored through molecular dynamic simulations of the interaction of vacancies at different grain boundary structures through defect energetics in a simple model system. A key insight from the coupled experimental RIS measurements and corresponding defect–grain boundary modeling is that grain boundary–vacancy formation energy may have a critical threshold value related to the major alloying elements’ solute segregation

  4. RECENT THEORETICAL AND EXPERIMENTAL ADVANCES IN THE UNDERSTANDING OF GRAIN BOUNDARY MIGRATION

    OpenAIRE

    Bauer, Ch.

    1982-01-01

    The subject of grain boundary migration continues to command significant attention because of its relevance to many important technological processes. The purpose of this article is to review recent theoretical and experimental advances in the understanding of grain boundary migration in order to define the current state of present knowledge and identify important problems which require further investigation.

  5. Irradiation-induced grain growth and defect evolution in nanocrystalline zirconia with doped grain boundaries.

    Science.gov (United States)

    Dey, Sanchita; Mardinly, John; Wang, Yongqiang; Valdez, James A; Holesinger, Terry G; Uberuaga, Blas P; Ditto, Jeff J; Drazin, John W; Castro, Ricardo H R

    2016-06-22

    Grain boundaries are effective sinks for radiation-induced defects, ultimately impacting the radiation tolerance of nanocrystalline materials (dense materials with nanosized grains) against net defect accumulation. However, irradiation-induced grain growth leads to grain boundary area decrease, shortening potential benefits of nanostructures. A possible approach to mitigate this is the introduction of dopants to target a decrease in grain boundary mobility or a reduction in grain boundary energy to eliminate driving forces for grain growth (using similar strategies as to control thermal growth). Here we tested this concept in nanocrystalline zirconia doped with lanthanum. Although the dopant is observed to segregate to the grain boundaries, causing grain boundary energy decrease and promoting dragging forces for thermally activated boundary movement, irradiation induced grain growth could not be avoided under heavy ion irradiation, suggesting a different growth mechanism as compared to thermal growth. Furthermore, it is apparent that reducing the grain boundary energy reduced the effectiveness of the grain boundary as sinks, and the number of defects in the doped material is higher than in undoped (La-free) YSZ. PMID:27282392

  6. Energetic and kinetic considerations of grain boundary engineering of Ni(3)Al

    Science.gov (United States)

    Turi, Maria-Lynn

    1997-10-01

    Grain boundary design is a microstructural control technique which has demonstrated success in improving toughness, resistance to intergranular stress corrosion cracking and reducing tendency to intergranular fracture in several materials including nickel and nickel alloys. Driven by an energetic preference for twin boundaries and low Sigma grain boundaries, a twin limited structure in which 2/3 of the boundaries are special grain boundaries is possible. Twin formation is a complex function of energetic factors such as stacking fault energy, and kinetic factors such as grain boundary mobility both of which may be altered by segregation and alloying, as well as geometrical interactions between the grains. The effect of ordering on the development of microstructures during strain annealing has not been studied in detail. Nickel aluminide is a high temperature structural material which has not yet achieved its full market potential because of high susceptibility to intergranular fracture. Grain boundary design is a possible processing route which may reduce this problem. Simulation of grain boundaries in Ni and Nickel Aluminide have revealed that while average grain boundary energies are similar, Nisb3Al has a smaller energetic preference for twin and other low Sigma grain boundaries than Ni. An energetic criterion defining a special grain boundary has been developed and applied to Ni and Nisb3Al. Twin boundary energy was found to be significantly larger than for Ni. These results indicate that Nisb3Al should have a lower tendency for twinning. Strain annealing was successful in increasing the frequency of twin boundaries in Nisb3Al from a recrystallized value of 31% to 47% after three strain annealing treatments. Deformations in the range of 5% to 7%, annealing at 1050sp°C and anneal times of 15 minutes generated the best grain boundary character distributions, with the lowest low angle grain boundary frequency, lowest random boundary frequency and highest twin

  7. Roles of grain boundaries on the semiconductor to metal phase transition of VO2 thin films

    International Nuclear Information System (INIS)

    Vanadium dioxide (VO2) thin films with controlled grain sizes are deposited on amorphous glass substrates by pulsed laser deposition. The grain boundaries (GBs) are found as the dominating defects in the thin films. The semiconductor to metal transition (SMT) properties of VO2 thin films are characterized and correlated to the GB density. The VO2 films with lower GB density exhibit a sharper SMT with a larger transition amplitude. A high resolution TEM study at GB area reveals the disordered atomic structures along the boundaries and the distorted crystal lattices near the boundaries. The VO2 SMT amplitude and sharpness could be directly related to these defects at and near the boundaries

  8. 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.

  9. Self-organized pseudo-graphene on grain boundaries in topological band insulators

    Science.gov (United States)

    Slager, Robert-Jan; Juričić, Vladimir; Lahtinen, Ville; Zaanen, Jan

    2016-06-01

    Semimetals are characterized by nodal band structures that give rise to exotic electronic properties. The stability of Dirac semimetals, such as graphene in two spatial dimensions, requires the presence of lattice symmetries, while akin to the surface states of topological band insulators, Weyl semimetals in three spatial dimensions are protected by band topology. Here we show that in the bulk of topological band insulators, self-organized topologically protected semimetals can emerge along a grain boundary, a ubiquitous extended lattice defect in any crystalline material. In addition to experimentally accessible electronic transport measurements, these states exhibit a valley anomaly in two dimensions influencing edge spin transport, whereas in three dimensions they appear as graphenelike states that may exhibit an odd-integer quantum Hall effect. The general mechanism underlying these semimetals—the hybridization of spinon modes bound to the grain boundary—suggests that topological semimetals can emerge in any topological material where lattice dislocations bind localized topological modes.

  10. Ostwald Ripening of Diffusion-Limited Small-Size Precipitates at Grain Boundaries

    Directory of Open Access Journals (Sweden)

    A.V. Koropov

    2012-10-01

    Full Text Available The paper describes a theoretical study of the Ostwald ripening of two-dimensional small-size precipitates of a newly formed phase at the grain boundary of finite thickness, taking into account the diffusion of impurity atoms from the grain interior to the grain boundary. The precipitate growth is believed to be limited by the impurity-atom diffusion in the grain boundary. The asymptotic time dependences are found for the average and critical precipitate radius, supersaturation of solid solution of impurity atoms in the grain boundary, precipitate size distribution function, precipitate density, and for the factor of grain boundary filling with precipitates. A discussion of the limits of validity of obtained results is given.

  11. Effect of Quenching on the Grain Boundary Relaxation in PM2000 ODS Alloy

    Institute of Scientific and Technical Information of China (English)

    GAO Zhan-Yong; WU Jie; HAN Fu-Sheng

    2005-01-01

    @@ Grain boundary relaxation in a Fe-based ODS alloy is studied by internal friction measurements. It is found that a grain-boundary peak appears at a lower temperature in the quenched specimens than that in the annealed specimens. The activation energy of the peak is H = 2.82 ± 0.11 eV for the former while H = 2.53 ± 0.08 eV for the latter. In addition, a new relaxation peak is observed at the high temperature side of the grain boundary peak in the quenched specimens with an activation energy of 4.41 ± 0.25 eV. The height of the peak increases with increasing quenching temperature. The results suggest that both the shift of the grain-boundary peak and the appearance of the new peak are due to increasing vacancies by quenching that are favourable for the motion of the grain boundaries.

  12. Deformation characteristics of various grain boundary angles on AFM-based nanolithography using molecular dynamics

    International Nuclear Information System (INIS)

    Molecular dynamics simulations are performed to verify the deformation characteristics of grain boundaries on the AFM-based nanolithography. The model used has about 750,000 (Cu) atoms and is composed of two different crystal orientations. The grain boundaries are located in the center of model and have 45, 90, 135, and -135 degree angles in the xz-plane. The tool is made of rigid diamond-like carbon and is in the shape of the Berkovich indenter. The simulation has four different stages: relaxation, indentation, re-relaxation, and lithography. The simulation results reveal that the lithography deforms the grain boundary shape by the tool. The deformation of grain boundary's angle proceeds to minimize the total potential energy of whole system. Consequently, the grain boundary angle is changed about 90 degrees

  13. Phase composition and structure of grain boundary of oversintered Y3Al5O12 ceramics

    Institute of Scientific and Technical Information of China (English)

    LI Chang-qing; ZUO Hong-bo; HAN Jie-cai; ZHANG Ming-fu; MENG Song-he; YAO Tai

    2006-01-01

    Phase composition and microstructures of grain boundary of oversintered yttrium aluminum garnet (Y3Al5O12, YAG) ceramics by vacuum sintering at 1 850 ℃ were investigated. For synthesizing YAG, grain boundary is a key factor for YAG ceramics. The morphology of grain boundary was observed by SEM, TEM and its composition was analyzed by EDS. It is identified that the grain boundary is composed of α-Al2O3 and yttrium aluminum perovskite (YAP, YAlO3) eutectics. At the edge of YAG crystal grain, YAG phase is decomposed into perovskite YAP and α-Al2O3 during high temperature sintering. Due to refractive indexes of YAP and α-Al2O3 phases in wide grain boundary are different from those of YAG, the transmittance of oversintered YAG ceramics is lower than that of YAG ceramics sintered at 1 750 ℃.

  14. The role of grain boundary sliding on creep deformation characteristics of discontinuous reinforced composites

    Energy Technology Data Exchange (ETDEWEB)

    Biner, S.B.

    1994-10-01

    In this study, the grain boundary sliding behavior in discontinuous reinforced composites is investigated numerically. Results indicate that the stress enhancement factor for the composite is much larger than the one observed for the matrix material. In the composite, the increase in the strain rates as a result of grain boundary sliding occurs in a wider stress range in comparison to the matrix. It is shown that the experimentally observed large scale triple point grain boundary cavitation in the composites could occur as a result of large grain rotations resulting from grain boundary sliding and evolution of triaxial stress state. Also, the observed larger creep exponent values or stress dependent creep exponent values for the composites may not be explained solely by the mechanism of grain boundary sliding.

  15. Computer simulation of grain boundary self-diffusion in aluminum

    Energy Technology Data Exchange (ETDEWEB)

    Dragunov, Andrei S., E-mail: andrei.dragunov@aun.edu.ng [American University of Nigeria, Nigeria, Adamawa State, Yola Yola By-Pass 98 Lamido Zubairu Way (Nigeria); Weckman, A. V.; Demyanov, B. F. [Altai State Technical University, Russia, Altai Region, Barnaul (Russian Federation)

    2014-10-06

    In the work study the process of self-diffusion in symmetric tilt grain boundaries (GB) with the axes misorientation [100], [110] and [111]. The research was carried out by the methods of computer simulation The objects of the research are the three GB of common and special type for each axis misorientation. The angles of misorientation of the common GB is amounted to 10°, 30° and 50°. The simulation was performed by the method of molecular dynamics in the temperature range from 600 to 1000 K, with an interval of 50 K. For research on the direction jumps atoms were built tracks the movement of atoms in the process of self-diffusion. The calculations have shown, that for all of GB is characterized by pronounced anisotropy of the jumps at low temperatures (< 700K). At temperatures near to the melting point directions of the jumps are isotropic only for three GB (Θ=30°[100], Θ=50=[100] and Σ5(013)[100]). For other GB such as [100] and [110] remains priority direction of diffusion along the nuclei GB dislocations. Arrenius curves have from one to three linear plots with different tilt. Change the tilt of Arrenius dependences testifies to the change in the mechanism of self-diffusion. The parameters of grainboundary self-diffusion were determined The activation energy of grainboundary diffusion in 4–5 times lower than the energy of activation of a volume self-diffusion of aluminum (about 200 KJ/mol). The minimum value of activation energy has GB 10° with the axis misorientation [100] (10,15 KJ/mol), maximum (104.12 Kj/mol) - a special GB Σ11(113)

  16. Effect of Substrate Temperature on Structural and Optical Properties of Nanocrystalline CdTe Thin Films Deposited by Electron Beam Evaporation

    Directory of Open Access Journals (Sweden)

    M. Rigana Begam

    2013-07-01

    Full Text Available Nanocrystalline Cadmium Telluride (CdTe thin films were deposited onto glass substrates using electron beam evaporation technique. The effect of substrate temperature on the structural, morphological and optical properties of CdTe thin films has been investigated. All the CdTe films exhibited zinc blende structure with (111 preferential orientation. The crystallite size of the films increased from 35 nm to 116 nm with the increase of substrate temperature and the band gap of the films decreased from 2.87 eV to 2.05 eV with the increase of the crystallite size.

  17. Order controlled dislocations and grain boundary mobility in Fe-Al-Cr alloys

    Energy Technology Data Exchange (ETDEWEB)

    Lambri, O.A., E-mail: olambri@fceia.unr.edu.ar [Instituto de Fisica Rosario, CONICET (Argentina); Laboratorio de Materiales, Facultad de Ciencias Exactas, Ingenieria y Agrimensura, Universidad Nacional de Rosario, Avda. Pellegrini 250, 2000 Rosario (Argentina); Perez-Landazabal, J.I.; Recarte, V. [Departamento de Fisica, Universidad Publica de Navarra, Campus de Arrosadia s/n, 31006 Pamplona (Spain); Cuello, G.J. [Institute Laue-Langevin, 6 Rue Jules Horowitz, B.P. 156, 38042 Grenoble Cedex 9 (France); Golovin, I.S. [Department of Physical Metallurgy of Non-Ferrous Metals of National Research Technological University ' MISiS' , Leninsky Ave. 4, 119049 Moscow (Russian Federation)

    2012-10-05

    Highlights: Black-Right-Pointing-Pointer The solute grain boundary relaxation in Fe-Al-Cr alloys was discovered. Black-Right-Pointing-Pointer The solute grain boundary peak appears after the order decreases by annealing. Black-Right-Pointing-Pointer In ordered alloys the mobility of dislocations and grain boundaries is reduced. Black-Right-Pointing-Pointer The decrease in order degree leads to the increase in damping. - Abstract: The dislocations and grain boundary mobility in elastic range of loading has been analysed by means of mechanical spectroscopy and neutron diffraction studies in Fe-25at.%Al-8at.%Cr and Fe-25at.%Al-25at.%Cr alloys, in relation to the order degree of the structure. If the alloys are in the ordered state (D0{sub 3} or B2), the mobility of dislocations and grain boundaries is markedly reduced promoting small values of damping. In contrast, when the ordering is suppressed by annealing at temperatures above 973 K, the mobility of dislocations and grain boundaries increases. This leads to an increase in overall damping. In particular, thermally activated damping peaks related to the solute grain boundary peaks due to presence of the aluminium and chromium atoms appear within the temperature interval from 900 to 1100 K, depending on the substitutional atomic content.

  18. Impact of thermal annealing on optical properties of vacuum evaporated CdTe thin films for solar cells

    Science.gov (United States)

    Chander, Subhash; Purohit, A.; Lal, C.; Nehra, S. P.; Dhaka, M. S.

    2016-05-01

    In this paper, the impact of thermal annealing on optical properties of cadmium telluride (CdTe) thin films is investigated. The films of thickness 650 nm were deposited on thoroughly cleaned glass substrate employing vacuum evaporation followed by thermal annealing in the temperature range 250-450 °C. The as-deposited and annealed films were characterized using UV-Vis spectrophotometer. The optical band gap is found to be decreased from 1.88 eV to 1.48 eV with thermal annealing. The refractive index is found to be in the range 2.73-2.92 and observed to increase with annealing treatment. The experimental results reveal that the thermal annealing plays an important role to enhance the optical properties of CdTe thin films and annealed films may be used as absorber layer in CdTe/CdS solar cells.

  19. The function of the grain boundaries in embrittlement of corrosion-resistant steels

    International Nuclear Information System (INIS)

    The influence of processes proceeding at grain boundaries during heat treatment and grain size effect on ductility are considered for high-strength corrosion resistant steels [Fe-0.1%C-(13-15)%Cr-(5-6)%Ni-(1.5-3.7)%Mo-2%Cu-0.9%Si-0.2%Nb]. It is shown that to ensure high reliability of the steels it is necessary to obtain a fine-grained structure with no impurity segregations or phase precipitates along grain boundaries. The steel alloying with molybdenum in amounts of ∼ 2 mass % is stated to retard the grain boundary phase precipitation and to enhance the steel ductility

  20. Phosphorus segregation behavior at the grain boundary in a Ti-IF steel after annealing

    International Nuclear Information System (INIS)

    The behavior of phosphorus grain boundary segregation is researched for an interstitial-free Ti steel which is cold rolled and recrystallized by annealing for different times at 810 oC. The results show that the segregation of phosphorus at the grain boundary is a non-equilibrium phenomenon. The critical segregation time is 120 s, when the segregation level is about 14 at.%. Its segregation mechanism is a solute atom 'atmosphere' that is formed around each dislocation and moves toward grain boundary.

  1. Non-equilibrium grain-boundary segregation of Bi in binary Ni(Bi) alloy

    International Nuclear Information System (INIS)

    The minimum ductility of Ni(Bi) alloy caused by isothermal annealing at 750 °C or 650 °C is determined through tensile tests at room temperature. Tensile samples with minimum ductility display intergranular facets. Strong grain-boundary segregation of Bi in nanocrystalline Ni–Bi layer is observed by atom probe tomography. The minimum ductility, intergranular facets and grain-boundary segregation of Bi confirm the non-equilibrium grain-boundary segregation of Bi in Ni(Bi) alloy for the first time

  2. 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.

  3. Grain boundary sliding and structure. Progress report, December 1, 1974--November 30, 1975

    International Nuclear Information System (INIS)

    Load relaxation experiments were performed in the region where the grain matrix plastic deformation is important on type 316 stainless steel and a zircaloy specimen, and the data are being analyzed. Anelastic deformation in pure aluminum was investigated. A dislocation glide-controlled anelastic component is identified which may be governed by the same laws as those for plastic deformation at low temperature and/or high plastic strain rate. The investigation of grain boundary sliding in type 316 stainless steel is being continued. Experimental data without the influence of thermal aging are successfully obtained. Load relaxation data on single crystal and polycrystal nickel specimens show that the constant hardness curves of these specimens belong to two different families. The growth of the grain boundary cavity under applied stress and irradiation has been analyzed. It is found that the normal stress at the grain boundary which is the driving force for atomic transport controlled cavity growth can be relaxed by grain boundary sliding

  4. Surface-Kinetics-Controlled Ostwald Ripening of Plane Precipitates at Grain Boundaries

    Directory of Open Access Journals (Sweden)

    A.V. Koropov

    2013-04-01

    Full Text Available Ostwald ripening (coarsening of plane precipitates was analytically analyzed at a grain boundary for the case when the precipitates growth is controlled by surface kinetics. Asymptotic characteristics of Ostwald ripening are found.

  5. Surface-Kinetics-Controlled Ostwald Ripening of Plane Precipitates at Grain Boundaries

    OpenAIRE

    A.V. Koropov

    2013-01-01

    Ostwald ripening (coarsening) of plane precipitates was analytically analyzed at a grain boundary for the case when the precipitates growth is controlled by surface kinetics. Asymptotic characteristics of Ostwald ripening are found.

  6. The role of vacancies in the mobility of dislocations and grain boundaries in magnesium

    Energy Technology Data Exchange (ETDEWEB)

    Lambri, O.A.; Lucioni, E.J. [Facultad de Ciencias Exactas, Ingenieria y Agrimensura, Instituto de Fisica Rosario, Universidad Nacional de Rosario - CONICET, Escuela de Ingenieria Electrica, Laboratorio de Materiales, Avda. Pellegrini 250, 2000 Rosario (Argentina); Massot, M.; Plazaola, F. [Elektrika eta Elektronika Saila, Zientzia eta Teknologia Fakultatea, Euskal Herriko Unibertsitatea, P.K. 644, 48080 Bilbao (Spain); Riehemann, W. [Institute of Materials Science and Technology, Clausthal University of Technology, Agricolastrasse 6, 38678 Clausthal-Zellerfeld (Germany); Garcia, J.A. [Departamento de Fisica Aplicada II, Facultad de Ciencias y Tecnologia, Universidad del Pais Vasco, Apdo. 644, 48080 Bilbao (Spain)

    2007-04-15

    Vacancy flux or supersaturation enhances grain-boundary mobility, but experimental evidence is not large and in many cases the role of vacancies is only inferred indirectly. We will show effectively in the present work the importance of the vacancy role in grain-boundary mobility in commercial pure and high-purity magnesium using mechanical spectroscopy, electrical resistivity and positron annihilation spectroscopy. It has been found that the mobility decrease of grain boundaries and dislocations is related to vacancy concentration reduction attained after the homogenisation treatment. Indeed, the largest vacancy concentration reduction is observed between 420 and 500 K. Unlocking grain boundaries and dislocations requires new vacancies, generated at temperatures above 500 K. In addition, a new damping peak related to vacancies was discovered at 490 K for an oscillating frequency of 1 Hz. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  7. 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.

  8. DIFFUSION AND EQUILIBRIUM SEGREGATION IN GRAIN BOUNDARIES : EFFECTS OF LARGE SEGREGATION

    OpenAIRE

    Bernardini, J.; Cabane, F.

    1985-01-01

    From recent experiments in binary and ternary solid solutions, we discuss the determination of grain boundary diffusion coefficients, some structural aspects of diffusion and segregation and the influence of segregation on impurity diffusion.

  9. Phase-field-crystal study of grain boundary premelting and shearing in bcc iron

    OpenAIRE

    Adland, Ari; Karma, Alain; Spatschek, Robert; Buta, Dorel; Asta, Mark

    2012-01-01

    We use the phase-field-crystal (PFC) method to investigate the equilibrium premelting and nonequilibrium shearing behaviors of $[001]$ symmetric tilt grain boundaries (GBs) at high homologous temperature over the complete range of misorientation $0

  10. Molecular dynamics simulation of temperature profile in partially hydrogenated graphene and graphene with grain boundary.

    Science.gov (United States)

    Lotfi, Erfan; Neek-Amal, M; Elahi, M

    2015-11-01

    Temperature profile in graphene, graphene with grain boundary and vacancy defects and hydrogenated graphene with different percentage of H-atoms are determined using molecular dynamics simulation. We also obtained the temperature profile in a graphene nanoribbon containing two types of grain boundaries with different misorientation angles, θ=21.8° and θ=32.2°. We found that a temperature gap appears in the temperature profile of a graphene nanoribbon with a grain boundary at the middle. Moreover, we found that the temperature profile in the partially hydrogenated graphene varies with the percentage of hydrogens, i.e. the C:H ratio. Our results show that a grain boundary line in the graphene sheet can change the thermal transport through the system which might be useful for controlling thermal flow in nanostructured graphene.

  11. Chemomechanical Origin of Hydrogen Trapping at Grain Boundaries in fcc Metals.

    Science.gov (United States)

    Zhou, Xiao; Marchand, Daniel; McDowell, David L; Zhu, Ting; Song, Jun

    2016-02-19

    Hydrogen embrittlement of metals is widely observed, but its atomistic origins remain little understood and much debated. Combining a unique identification of interstitial sites through polyhedral tessellation and first-principles calculations, we study hydrogen adsorption at grain boundaries in a variety of face-centered cubic metals of Ni, Cu, γ-Fe, and Pd. We discover the chemomechanical origin of the variation of adsorption energetics for interstitial hydrogen at grain boundaries. A general chemomechanical formula is established to provide accurate assessments of hydrogen trapping and segregation energetics at grain boundaries, and it also offers direct explanations for certain experimental observations. The present study deepens our mechanistic understanding of the role of grain boundaries in hydrogen embrittlement and points to a viable path towards predictive microstructure engineering against hydrogen embrittlement in structural metals.

  12. Impact of thermal annealing on physical properties of vacuum evaporated polycrystalline CdTe thin films for solar cell applications

    Science.gov (United States)

    Chander, Subhash; Dhaka, M. S.

    2016-06-01

    A study on impact of post-deposition thermal annealing on the physical properties of CdTe thin films is undertaken in this paper. The thin films of thickness 500 nm were grown on ITO and glass substrates employing thermal vacuum evaporation followed by post-deposition thermal annealing in air atmosphere within low temperature range 150-350 °C. These films were subjected to the XRD, UV-Vis NIR spectrophotometer, source meter, SEM coupled with EDS and AFM for structural, optical, electrical and surface topographical analysis respectively. The diffraction patterns reveal that the films are having zinc-blende cubic structure with preferred orientation along (111) and polycrystalline in nature. The crystallographic parameters are calculated and discussed in detail. The optical band gap is found in the range 1.48-1.64 eV and observed to decrease with thermal annealing. The current-voltage characteristics show that the CdTe films exhibit linear ohmic behavior. The SEM studies show that the as-grown films are homogeneous, uniform and free from defects. The AFM studies reveal that the surface roughness of films is observed to increase with annealing. The experimental results reveal that the thermal annealing has significant impact on the physical properties of CdTe thin films and may be used as absorber layer to the CdTe/CdS thin films solar cells.

  13. 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.)

  14. 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.

  15. APFIM Characterization of Grain Boundary Segregation in Titanium Carbide-Doped Molybdenum

    OpenAIRE

    Miller, M; Kurishita, H.

    1996-01-01

    The grain boundary segregation behavior of titanium and carbon have been characterized in two titanium carbide-doped molybdenum alloys. The matrix of these alloys was found to be significantly depleted in titanium, carbon, oxygen, and nitrogen. Both titanium oxycarbide and molydenum carbide precipitates were observed. The Gibbsian Interfacial Excess, Γ, determined from atom probe analyses revealed significant enrichments of carbon and nitrogen at the grain boundaries in both alloys. In atom p...

  16. Effect of the disorder in graphene grain boundaries: A wave packet dynamics study

    OpenAIRE

    Vancsó, Péter; Márk, Géza I.; Lambin, Philippe; Mayer, Alexandre; Hwang, Chanyong; Biró, László P.

    2013-01-01

    Chemical vapor deposition (CVD) on Cu foil is one of the most promising methods to produce graphene samples despite of introducing numerous grain boundaries into the perfect graphene lattice. A rich variety of GB structures can be realized experimentally by controlling the parameters in the CVD method. Grain boundaries contain non-hexagonal carbon rings (4,5,7,8 membered rings) and vacancies in various ratios and arrangements. Using wave packet dynamic (WPD) simulations and tight-binding elec...

  17. An improved method to identify grain boundary creep cavitation in 316H austenitic stainless steel.

    Science.gov (United States)

    Chen, B; Flewitt, P E J; Smith, D J; Jones, C P

    2011-04-01

    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. PMID:21396524

  18. 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.

  19. Grain boundary sliding quantification by atomic force microscopy: contribution to high temperature embrittlement analyses

    International Nuclear Information System (INIS)

    We developed an original experimental method for measuring grain boundary sliding by atomic force microscopy. The analysed alloys were previously tested at high temperatures and low strain rates, for short time tests. We measured grain boundary sliding along his perpendicular component to the sample surface. The detection limit is of 10 nm. Thin and flat austenitic stainless steels and superalloys samples were tested at high temperature (360 C to 750 C), under ultra high vacuum atmosphere, with slow rate tensile tests and constant load tests. After short times tests, AFM characterization showed that grain boundary sliding could be activated at the loading, within amplitudes of several tens of nm. Furthermore, after short time tests, grain boundary sliding amplitudes are independent of the geometrical orientation of the boundary trace compared with loading direction. On the other hand crystallographic misorientation has a strong influence on boundaries propensity to slide. Intergranular segregation was also analyzed by AES for two alloys (304H austenitic stainless steel and X- 750 nickel-base alloy), previously submitted to high temperature slow strain rate tensile tests. AES analysis showed preferential segregation of S and P near 304H triple junctions. Whereas, AES analysis on X-750 alloy showed P segregation at the bottom of microvoids distributed on a micro-ductile grain facet and a strong segregation of S at the location of grain boundary precipitate. Our experimental methods allows the study of the correlation between two main phenomena contributing to high temperature embrittlement: grain boundary sliding and intergranular segregation embrittlement. Determining grain boundary sliding kinetics should confirm our method of step measure by AFM as a way to indicate high temperature embrittlement sensitivity of alloys in service conditions and also give information about the contribution of grain boundary sliding to stress corrosion cracking initiation and

  20. Importance of frequency-dependent grain boundary scattering in nanocrystalline silicon and silicon-germanium thermoelectrics

    OpenAIRE

    Hua, Chengyun; Minnich, Austin J.

    2014-01-01

    Nanocrystalline silicon and silicon-germanium alloys are promising thermoelectric materials that have achieved substantially improved figure of merits compared to their bulk counterparts. This enhancement is typically attributed to a reduction in lattice thermal conductivity by phonon scattering at grain boundaries. However, further improvements are difficult to achieve because grain boundary scattering is poorly understood, with recent experimental observations suggesting that the phonon tra...

  1. On the small angle twist sub-grain boundaries in Ti3AlC2

    Science.gov (United States)

    Zhang, Hui; Zhang, Chao; Hu, Tao; Zhan, Xun; Wang, Xiaohui; Zhou, Yanchun

    2016-04-01

    Tilt-dominated grain boundaries have been investigated in depth in the deformation of MAX phases. In stark contrast, another important type of grain boundaries, twist grain boundaries, have long been overlooked. Here, we report on the observation of small angle twist sub-grain boundaries in a typical MAX phase Ti3AlC2 compressed at 1200 °C, which comprise hexagonal screw dislocation networks formed by basal dislocation reactions. By first-principles investigations on atomic-scale deformation and general stacking fault energy landscapes, it is unequivocally demonstrated that the twist sub-grain boundaries are most likely located between Al and Ti4f (Ti located at the 4f Wyckoff sites of P63/mmc) layers, with breaking of the weakly bonded Al–Ti4f. The twist angle increases with the increase of deformation and is estimated to be around 0.5° for a deformation of 26%. This work may shed light on sub-grain boundaries of MAX phases, and provide fundamental information for future atomic-scale simulations.

  2. Experimental observation and computer simulation on non-equilibrium grain-boundary segregation kinetics of phosphorus

    Institute of Scientific and Technical Information of China (English)

    LI Li; LI Qing-fen; LIU Er-bao

    2005-01-01

    An experimental study and computer simulation on non-equilibrium grain-boundary segregation kinetics and the critical time for phosphorus in 12Cr1MoV steel(which is used in steam pipeline of ships)are put forward in this paper. The segregation level of phosphorus with solution temperature 1050℃ at the isothermal holding temperature of 540℃,have been measured at grain-boundaries. A non-equilibrium grain-boundary segregation kinetics curve of phosphorus is given. The critical time for phosphorus non-equilibrium grain-boundary segregation is about 500h at 540℃ for the experimental steel. When the holding time is longer than 1500h, non-equilibrium segregation disappears and the level of segregation reaches full equilibrium. The simulation using the kinetic equations of non-equilibrium grain-boundary segregation is in good accordance with the experimental observation for phosphorus in steel 12Cr1MoV. The non-equilibrium grain-boundary segregation kinetic model is therefore proved.

  3. Helium bubbles at grain boundaries of high-density 238PuO2 shards

    International Nuclear Information System (INIS)

    Hydroxide- and oxalate-base 238PuO2 shards that were sintered to high density at 1200 or 16000C and then aged for 6 months or more exhibited grain-boundary gas bubbles due to agglomeration of alpha-decay helium when heated to 12000C and above. Conditions for bubble formation depended markedly on shard microstructure; large-grained shards with few large residual sintering pores formed gas bubbles at lower temperatures than small-grained shards with many pores. This behavior was especially apparent in oxalate-base 238PuO2, in which small-grained shards resisted bubble formation to above 15000C; small-grained hydroxide-base shards with less internal porosity than oxalate-base shards formed bubbles at lower temperatures. Helium is apparently released from aged 238PuO2 shards at high temperatures by bulk diffusion within grains to the grain boundaries, where bubbles are formed and interconnect into networks which permit helium escape. It is postulated that helium is released by grain boundary diffusion at temperatures below thresholds for grain boundary bubble formation. Small grain size and high residual porosity within grains inhibit the formation of the grain-boundary gas bubbles by reducing the concentration of helium gas at the grain boundaries. (10 fig)

  4. Thin-film Sb2Se3 photovoltaics with oriented one-dimensional ribbons and benign grain boundaries

    Science.gov (United States)

    Zhou, Ying; Wang, Liang; Chen, Shiyou; Qin, Sikai; Liu, Xinsheng; Chen, Jie; Xue, Ding-Jiang; Luo, Miao; Cao, Yuanzhi; Cheng, Yibing; Sargent, Edward H.; Tang, Jiang

    2015-06-01

    Solar cells based on inorganic absorbers, such as Si, GaAs, CdTe and Cu(In,Ga)Se2, permit a high device efficiency and stability. The crystals’ three-dimensional structure means that dangling bonds inevitably exist at the grain boundaries (GBs), which significantly degrades the device performance via recombination losses. Thus, the growth of single-crystalline materials or the passivation of defects at the GBs is required to address this problem, which introduces an added processing complexity and cost. Here we report that antimony selenide (Sb2Se3)—a simple, non-toxic and low-cost material with an optimal solar bandgap of ˜1.1 eV—exhibits intrinsically benign GBs because of its one-dimensional crystal structure. Using a simple and fast (˜1 μm min-1) rapid thermal evaporation process, we oriented crystal growth perpendicular to the substrate, and produced Sb2Se3 thin-film solar cells with a certified device efficiency of 5.6%. Our results suggest that the family of one-dimensional crystals, including Sb2Se3, SbSeI and Bi2S3, show promise in photovoltaic applications.

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

    Science.gov (United States)

    Luican-Mayer, Adina; Barrios-Vargas, Jose E.; Toft Falkenberg, Jesper; Autès, Gabriel; Cummings, Aron W.; Soriano, David; Li, Guohong; Brandbyge, Mads; Yazyev, Oleg V.; Roche, Stephan; Andrei, Eva Y.

    2016-09-01

    Recent 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 morphology affects the electronic properties is crucial for the development of applications such as flexible electronics, energy harvesting devices or sensors. We here report on atomic scale characterization of several GBs and on the structural-dependence of the localized electronic states in their vicinity. Using low temperature scanning tunneling microscopy and spectroscopy, together with tight binding and ab initio numerical simulations we explore GBs on the surface of graphite and elucidate the interconnection between the local density of states and their atomic structure. We show that the electronic fingerprints of these GBs consist of pronounced resonances which, depending on the relative orientation of the adjacent crystallites, appear either on the electron side of the spectrum or as an electron-hole symmetric doublet close to the charge neutrality point. These two types of spectral features will impact very differently the transport properties allowing, in the asymmetric case to introduce transport anisotropy which could be utilized to design novel growth and fabrication strategies to control device performance.

  6. First-principles study of roles of Cu and Cl in polycrystalline CdTe

    International Nuclear Information System (INIS)

    Cu and Cl treatments are important processes to achieve high efficiency polycrystalline cadmium telluride (CdTe) solar cells, thus it will be beneficial to understand the roles they play in both bulk CdTe and CdTe grain boundaries (GBs). Using first-principles calculations, we systematically study Cu and Cl-related defects in bulk CdTe. We find that Cl has only a limited effect on improving p-type doping and too much Cl can induce deep traps in bulk CdTe, whereas Cu can enhance p-type doping of bulk CdTe. In the presence of GBs, we find that, in general, Cl and Cu will prefer to stay at GBs, especially for those with Te-Te wrong bonds, in agreement with experimental observations

  7. First-principles study of roles of Cu and Cl in polycrystalline CdTe

    Science.gov (United States)

    Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang; Metzger, Wyatt; Wei, Su-Huai

    2016-01-01

    Cu and Cl treatments are important processes to achieve high efficiency polycrystalline cadmium telluride (CdTe) solar cells, thus it will be beneficial to understand the roles they play in both bulk CdTe and CdTe grain boundaries (GBs). Using first-principles calculations, we systematically study Cu and Cl-related defects in bulk CdTe. We find that Cl has only a limited effect on improving p-type doping and too much Cl can induce deep traps in bulk CdTe, whereas Cu can enhance p-type doping of bulk CdTe. In the presence of GBs, we find that, in general, Cl and Cu will prefer to stay at GBs, especially for those with Te-Te wrong bonds, in agreement with experimental observations.

  8. First-principles study of roles of Cu and Cl in polycrystalline CdTe

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Ji-Hui; Park, Ji-Sang; Metzger, Wyatt [National Renewable Energy Laboratory, Golden, Colorado 80401 (United States); Yin, Wan-Jian [National Renewable Energy Laboratory, Golden, Colorado 80401 (United States); College of Physics, Optoelectronics and Energy and Collaborative, Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006 (China); Wei, Su-Huai, E-mail: suhuaiwei@csrc.ac.cn [National Renewable Energy Laboratory, Golden, Colorado 80401 (United States); Beijing Computational Science Research Center, Beijing 100094 (China)

    2016-01-28

    Cu and Cl treatments are important processes to achieve high efficiency polycrystalline cadmium telluride (CdTe) solar cells, thus it will be beneficial to understand the roles they play in both bulk CdTe and CdTe grain boundaries (GBs). Using first-principles calculations, we systematically study Cu and Cl-related defects in bulk CdTe. We find that Cl has only a limited effect on improving p-type doping and too much Cl can induce deep traps in bulk CdTe, whereas Cu can enhance p-type doping of bulk CdTe. In the presence of GBs, we find that, in general, Cl and Cu will prefer to stay at GBs, especially for those with Te-Te wrong bonds, in agreement with experimental observations.

  9. 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.

  10. Effect of grain boundary sliding on the toughness of ultrafine grain structure steel: A molecular dynamics simulation study

    Institute of Scientific and Technical Information of China (English)

    Xie Hong-Xian; Liu Bo; Yin Fu-Xing; Yu Tao

    2013-01-01

    Molecular dynamics simulations are carried out to investigate the mechanisms of low-temperature impact toughness of the ultrafine grain structure steel.The simulation results suggest that the sliding of the {001}/{ 11 0} type and { 110}/{ 111 } type grain boundary can improve the impact toughness.Then,the mechanism of grain boundary sliding is studied and it is found that the motion of dislocations along the grain boundary is the underlying cause of the grain boundary sliding.Finally,the sliding of the grain boundary is analyzed from the standpoint of the energy.We conclude that the measures which can increase the quantity of the {001}/{110} type and {110}/{111} type grain boundary and elongate the free gliding distance of dislocations along these grain boundaries will improve the low-temperature impact toughness of the ultrafine grain structure steel.

  11. Optical and electrical properties of hydrothermally prepared CdTe nanowires

    Science.gov (United States)

    Hadia, N. M. A.; Awad, M. A.; Mohamed, S. H.; Ibrahim, E. M. M.

    2016-10-01

    The hydrothermal process was used to synthesize CdTe nanowires (NWs). Various analytical techniques were used to characterize the obtained NWs. The wire diameters were in the range 35-60 nm, and the lengths were >5 μm. The CdTe NWs had zinc-blende crystal structure. The NWs had high uniformity and high yield. FTIR analysis revealed the presence of the characteristic vibrational spectra of oxygen and hydrogen bounded to Cd and Te in CdTe NWs. The optical band gap value was 2.09 eV. The CdTe NWs showed a strong red emission band centered around 620.3 nm. The conductivity measurements were carried out in the temperature range 300-500 K and in air atmosphere. Two types of conduction mechanisms were observed with activation energies of 0.27 and 0.17 eV at high and low temperature regions, respectively. These results validate the potential of CdTe NWs for optoelectronic applications.

  12. Evolution of transport properties along a semi-insulating CdTe crystal grown by vertical gradient freeze method

    International Nuclear Information System (INIS)

    The evolution of transport properties along a chlorine-doped CdTe crystal grown by the gradient freeze (GF) method has been investigated by time of flight (TOF) measurement. Drift mobilities as high as 1100 cm2/(Vs) and 80 cm2/(Vs) for electrons and holes, respectively, are measured at the initial part of the grown crystal, and were found to decrease with increasing solidified fraction (g). On the other hand, the specific resistivity increases with increasing g. These behaviors can be understood as the dopant (Cl) concentration variation due to segregation during growth. The change in γ-detection properties between crystals having different g is demonstrated. (author)

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

    International Nuclear Information System (INIS)

    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

  14. Intergranular brittle fracture of a low alloy steel induced by grain boundary segregation of impurities: influence of the microstructure

    International Nuclear Information System (INIS)

    The study contributes to improve the comprehension of intergranular embrittlement induced by the phosphorus segregation along prior austenitic grain boundaries of low alloy steels used in pressurized power reactor vessel. A part of this study was performed using a A533 steel which contains chemical fluctuations (ghost lines) with two intensities. Axi-symmetrically notched specimens were tested and intergranular brittle de-cohesions were observed in the ghost lines. The fracture initiation sites observed on fracture surfaces were identified as MnS inclusions. A bimodal statistic obtained in a probabilistic model of the fracture is explained by the double population of ghost lines' intensities. A metallurgical study was performed on the same class of steel by studying the influence of the microstructure on the susceptibility to temper embrittlement. Brittle fracture properties of such microstructures obtained by dilatometric experiments were tested on sub-sized specimens to measure the V-notched fracture toughness. Fraction areas of brittle fracture modes were determined on surface fractures. A transition of the fracture mode with the microstructure is observed. It is shown that tempered microstructures of martensite and lower bainite are more susceptible to intergranular embrittlement than tempered upper bainitic microstructure. The intergranular fracture is the most brittle mode. The analysis of crystalline mis-orientations shows a grain boundary structure appreciably more coherent for tempered microstructures of martensite and lower bainite. The higher density of random grain boundaries is susceptible to drag the phosphorus in the upper bainitic matrix and to make the quantity of free phosphorus decreasing. Microstructure observations show a difference in the size and the spatial distribution of carbides, essentially cementite, between tempered martensite and upper bainite. It can explain the bigger susceptibility of this last microstructure to cleavage mode

  15. Barrier layer and grain boundary effects in Nd/Zr doped BaTiO3 ceramics

    International Nuclear Information System (INIS)

    Gradient structures with barrier layer characteristics and core-shell morphology have been developed in BaTiO3 ceramics with Nd2O3 and ZrO2 as co-dopants. Features include reduced Curie temperatures and anisotropic stress gradients, resulting from an oxidized surface layer and reduced interior, developed during air sintering. Co-doping was typically carried out through solution milling of the BaTiO3 powders with nitrate precursors of the dopant oxides, spray drying and sintering of the pressed pellets in air ambient at 1300-1320 deg. C/60-90 min with furnace cooling. Structural characterization, as well as dielectric and d.c. resistance measurements of the pellets, as-sintered and after removing equal amounts of material from both surfaces, revealed the existence of an oxidized surface layer and barrier layer microstructures consisting of graded regions of oxidized insulating surfaces over partially oxidized or conducting grain interiors. In this complex structure, the ZrO2 segregates to the grain boundary region, forming a core-shell structure, with Nd2O3 partitioning between the BaTiO3 and ZrO2 phases. The overall system was modeled in terms of an equivalent circuit and the analysis indicates that the dielectric constant and the loss behavior are strongly impacted by both the surface and grain boundary barrier characteristics, with the surface barrier effects having the more dominant effect on the dielectric properties of the doped compositions. Indications are that fine-tuning of the system to optimize the grain boundary effect could lead to extraordinary dielectric constant effects which could potentially be utilized in high energy storage devices.

  16. Investigation of Structural, Chemical, and Electrical Properties of CdTe/Back Contact Interface by TEM and XPS

    Science.gov (United States)

    Han, Jun-feng; Krishnakumar, V.; Schimper, H.-J.; Cha, Li-mei; Liao, Cheng

    2015-10-01

    CdTe solar cell back contact preparation usually includes a chemical etching process which helps to obtain a Te-rich p-doped CdTe surface. In this work we compared the influence of two different etching solutions [nitricâ€"phosphoric (NP) and nitricâ€"acetic acid (NA)] on the CdTe surface. Transmission electron microscopy indicated that a Te-rich layer was formed on the surface of polycrystalline CdTe films after the etching process. The layer thickness was 80 nm and 10 nm for NP and NA etching solutions, respectively. In addition, the images showed that the influence of the etching solution was preferentially along the grain boundaries. The chemical properties of the etched CdTe surface were studied by using x-ray photoelectron spectroscopy. The nitricâ€"phosphoric acid yielded a relatively thicker Te-rich layer on the CdTe surface. On the other hand, the Jâ€" V properties of the solar cells prepared using nitricâ€"acetic acid showed no rollover behavior, indicating improved back contact. The solar cells prepared with the NA and NP etching processes yielded >10% solar cell efficiency. The CdTe solar cell homogeneity was improved by the NA etching method.

  17. Studies on optoelectronic properties of DC reactive magnetron sputtered CdTe thin films

    International Nuclear Information System (INIS)

    Cadmium telluride continues to be a leading candidate for the development of cost effective photovoltaics for terrestrial applications. In the present work two individual metallic targets of Cd and Te were used for the deposition of CdTe thin films on mica substrates from room temperature to 300 °C by DC reactive magnetron sputtering method. XRD patterns of CdTe thin films deposited on mica substrates exhibit peaks at 2θ = 27.7°, 46.1° and 54.6°, which corresponds to reflection on (1 1 1), (2 2 0) and (3 1 1) planes of CdTe cubic structure. The intensities of XRD patterns increases with the increase of substrate temperature upto 150 °C and then it decreases at higher substrate temperatures. The conductivity of CdTe thin films measured from four probe method increases with the increase of substrate temperature. The activation energies (ΔE) are found to be decrease with the increase of substrate temperature. The optical transmittance spectra of CdTe thin films deposited on mica have a clear interference pattern in the longer wavelength region. The films have good transparency (T > 85 %) exhibiting interference pattern in the spectral region between 1200 – 2500 nm. The optical band gap of CdTe thin films are found to be in the range of 1.48 – 1.57. The refractive index, n decreases with the increase of wavelength, λ. The value of n and k increases with the increase of substrate temperature

  18. 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)

  19. Electrical properties of Schottky diodes based on high-resistance CdTe crystals

    International Nuclear Information System (INIS)

    Measurement of the Schottky barrier height on the CdTe monocrystals alloyed with the Cl, Br, J during the growth process is carried out through the method of chemical transport reactions. Verification of the efficiency of the proposed F(V) function modification with the purpose of determining the Me(In, Sn)-p-CdTe diodes parameters is accomplished. The Schottky barriers with the current transmission diffusion mechanism perspective for developing high-efficiency semiconducting detectors of nuclear radiation are created on the basis of the method for the gas-phase growth of the semiinsulating CdTe monocrystals

  20. Effect of CdCl2 treatment on structural and electronic property of CdTe thin films deposited by magnetron sputtering

    International Nuclear Information System (INIS)

    The structural and electrical properties of the magnetron sputtered CdTe thin films with subsequent CdCl2 solution treatment have been studied with a major focus on the influence of CdCl2 treatment to achieve high quality thin films. In this study, CdTe films with a thickness of 1.5 to 2 μm have been grown using the magnetron sputtering technique on top of glass substrate at an optimized substrate temperature of 250 °C. Aqueous CdCl2 concentration varied from 0.3 mol to 1.2 mol with the annealing temperature from 360 °C to 450 °C. The surface roughness of the films increases with the increase of solution concentration, while it fluctuates with the increase of annealing temperature. The density of nucleation centers and the strain increases for the films treated at 360 °C with 0.3 M to1.2 M while the grain growth of the films reduces. However, these strains are released at higher annealing temperatures, resulting in reduced dislocation densities, structural defects as well as increased crystalline property and grain size. The carrier concentration increases with the increase of treated CdCl2 concentration and subsequent annealing temperature. The highest carrier concentration of 1.05 × 1014/cm3 was found for the CdTe thin films treated with 0.3 M CdCl2 solution followed by an annealing treatment at 420 °C for 20 min. - Highlights: • CdTe thin films are grown as absorption layers in CdTe solar cells by sputtering. • CdTe film quality in terms of structural and electronic properties is examined. • All growth parameters are optimized in the range of 1.5 to 2 μm CdTe films

  1. Effect of CdCl{sub 2} treatment on structural and electronic property of CdTe thin films deposited by magnetron sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Islam, M.A. [Solar Energy Research Institute (SERI), Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor (Malaysia); Hossain, M.S.; Aliyu, M.M. [Department of Electrical, Electronic and Systems Engineering, Faculty of Engineering and Built Environment, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor (Malaysia); Karim, M.R. [Center of Excellence for Research in Engineering Materials (CEREM) College of Engineering, King Saud University, Riyadh, 11421 (Saudi Arabia); Razykov, T.; Sopian, K. [Solar Energy Research Institute (SERI), Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor (Malaysia); Amin, N., E-mail: nowshad@eng.ukm.my [Solar Energy Research Institute (SERI), Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor (Malaysia); Department of Electrical, Electronic and Systems Engineering, Faculty of Engineering and Built Environment, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor (Malaysia); Center of Excellence for Research in Engineering Materials (CEREM) College of Engineering, King Saud University, Riyadh, 11421 (Saudi Arabia)

    2013-11-01

    The structural and electrical properties of the magnetron sputtered CdTe thin films with subsequent CdCl{sub 2} solution treatment have been studied with a major focus on the influence of CdCl{sub 2} treatment to achieve high quality thin films. In this study, CdTe films with a thickness of 1.5 to 2 μm have been grown using the magnetron sputtering technique on top of glass substrate at an optimized substrate temperature of 250 °C. Aqueous CdCl{sub 2} concentration varied from 0.3 mol to 1.2 mol with the annealing temperature from 360 °C to 450 °C. The surface roughness of the films increases with the increase of solution concentration, while it fluctuates with the increase of annealing temperature. The density of nucleation centers and the strain increases for the films treated at 360 °C with 0.3 M to1.2 M while the grain growth of the films reduces. However, these strains are released at higher annealing temperatures, resulting in reduced dislocation densities, structural defects as well as increased crystalline property and grain size. The carrier concentration increases with the increase of treated CdCl{sub 2} concentration and subsequent annealing temperature. The highest carrier concentration of 1.05 × 10{sup 14}/cm{sup 3} was found for the CdTe thin films treated with 0.3 M CdCl{sub 2} solution followed by an annealing treatment at 420 °C for 20 min. - Highlights: • CdTe thin films are grown as absorption layers in CdTe solar cells by sputtering. • CdTe film quality in terms of structural and electronic properties is examined. • All growth parameters are optimized in the range of 1.5 to 2 μm CdTe films.

  2. Study of 44Ti grain boundary self-diffusion in thin nanocrystalline TiO2 films

    Energy Technology Data Exchange (ETDEWEB)

    Straumal, Petr [Institut fuer Materialphysik, Universitaet Muenster, D-48149 Muenster (Germany); National University of Science and Technology, MISIS, 119049 Moscow (Russian Federation); Divinski, Sergiy; Wilde, Gerhard [Institut fuer Materialphysik, Universitaet Muenster, D-48149 Muenster (Germany)

    2011-07-01

    Titanium dioxide is known for its photo-catalytic properties and enhanced corrosion resistance in aqueous environments. Due to these properties TiO2 is very attractive material for light-induced self-cleaning glass, water-cleaning and producing hydrogen from water applications. Numerous works are dedicated to the diffusion of various dopants like niobium or chromium in TiO2 but so far, none studied the self-diffusion of titanium in nanocrystalline TiO2. The grain boundary self-diffusion in thin nanocrystalline TiO2 films is investigated. The oxide films are produced using a novel deposition method from metal-organic precursors at relatively low (400-500 C) temperatures. A relaxation annealing at 800 C was performed. The diffusion was measured in temperature interval between 200 C and 600 C by means of the radiotracer technique applying the 44Ti isotope and utilizing ion beam sputtering for sectioning. The diffusion was measured at different oxygen pressures. In addition, the microstructure and its possible evaluation during diffusion annealing was investigated using TEM. The results are discussed with respect of the relationship between grain boundary self-diffusion and the synthesis pathway, the oxygen pressure and resulting microstructure of the nanoscale functional oxide films.

  3. Meso-scale anisotropic hydrogen segregation near grain-boundaries in polycrystalline nickel characterized by EBSD/SIMS

    Energy Technology Data Exchange (ETDEWEB)

    Oudriss, A.; Le Guernic, Solenne; Wang, Zhaoying; Osman Hock, B.; Bouhattate, Jamaa; Conforto, E.; Zhu, Zihua; Li, Dongsheng; Feaugas, Xavier

    2016-02-15

    To study anisotropic hydrogen segregation and diffusion in nickel polycrystalline, Secondary Ion Mass Spectrometry (SIMS) and Electron Back Scattered Diffraction (EBSD) are integrated to investigate hydrogen distribution around grain boundaries. Hydrogen distribution in pre-charged samples were correlated with grain boundary character by integrating high-resolution grain microstructure from EBSD inverse pole figure map and low-resolution hydrogen concentration profile map from SIMS. This multimodal imaging instrumentation shows that grain boundaries in nickel can be categorized into two families based on behavior of hydrogen distribution crossing grain boundary: the first one includes random grain boundaries with fast hydrogen diffusivity, showing a sharp gap for hydrogen concentration profile cross the grain boundaries. The second family are special Σ3n grain boundaries with low hydrogen diffusivity, showing a smooth gradient of hydrogen concentration cross the grain boundary. Heterogeneous hydrogen distributions due to grain boundary family revealed by SIMS/EBSD on mesoscale further validate the recent hydrogen permeation data and anisotropic ab-initio calculations in nanoscale. The results highlight the fact that grain boundaries character impacts hydrogen distribution significantly.

  4. 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

    2016-09-01

    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.

  5. Ab initio description of segregation and cohesion of grain boundaries in W–25 at.% Re alloys

    International Nuclear Information System (INIS)

    We investigate grain boundaries (GBs) in W–25 at.% Re alloys with special focus on the segregation of Re to the GBs and the changes in their cohesive properties that arise therefrom. Our simulations rely on density functional theory and a mean-field approximation, the virtual crystal approximation, to model the highly alloyed system. Based on a gamma-surface approach, the geometry of a wide range of GBs, including tilt, twist and mixed GBs, is obtained. Segregation energies are found to vary strongly between different segregation sites, with the strongest segregation energy amounting to −0.75 eVs. We show that bond-order parameters are able to identify strong segregation sites based on purely geometric information only. With a thermodynamic model based on a Bragg–Williams approach, the concentration of Re atoms is calculated as a function of GB character at 1913 K and compared with atom probe experiments. The segregation levels are similar, with a trend towards higher segregation levels observed in the calculations for certain misorientation angles. Finally, Re alloying is found to lead to a general increase in the work of separation of the GBs, suggesting a reduction in the tendency for intergranular fracture

  6. Yttrium segregation and oxygen diffusion along high-symmetry grain boundaries in YSZ

    Energy Technology Data Exchange (ETDEWEB)

    González-Romero, Robert L. [Instituto de Física “Gleb Wataghin”, Universidade Estadual de Campinas, Caixa Postal 6165, CEP 13083-970, Campinas (Brazil); Meléndez, Juan J. [Department of Physics, University of Extremadura. Avda. de Elvas, s/n, 06006, Badajoz (Spain); Institute for Advanced Scientific Computing of Extremadura (ICCAEx). Avda. de Elvas, s/n, 06006, Badajoz (Spain)

    2015-02-15

    Highlights: • A study of yttrium segregation to three grain boundaries (GB) in YSZ is performed. • A steady concentration of yttrium is reached after a short transient regime. • Segregation does not change the coefficients for oxygen diffusion along the GB. • The main effect after segregation appears for oxygen bulk diffusion. • The effect is related to the rearrangement of oxygen vacancies after segregation. - Abstract: A study by Molecular Dynamics of yttrium segregation to high-symmetry grain boundaries of yttria-stabilized zirconia has been performed for different amounts of dopants. After an initial (and short) transient, segregation reaches a steady regime in which the concentration of the defect species at the grain-boundaries does not change in time. The maximum concentration of yttrium is reached at the grain-boundary planes, while oxygen vacancies screen the electric field created by segregation. Segregation of yttrium does not change appreciably the coefficients for oxygen diffusion along the grain boundaries, but instead modifies those for bulk diffusion. This effect is rationalized in terms of the rearrangement of the oxygen vacancies at the vicinities of the yttrium cations. The activation energies vary smoothly with the concentration of yttria for all the boundaries. Our data for diffusion coefficients and activation energies compare fairly well with experimental values when segregation is explicitly taken into account.

  7. Yttrium segregation and oxygen diffusion along high-symmetry grain boundaries in YSZ

    International Nuclear Information System (INIS)

    Highlights: • A study of yttrium segregation to three grain boundaries (GB) in YSZ is performed. • A steady concentration of yttrium is reached after a short transient regime. • Segregation does not change the coefficients for oxygen diffusion along the GB. • The main effect after segregation appears for oxygen bulk diffusion. • The effect is related to the rearrangement of oxygen vacancies after segregation. - Abstract: A study by Molecular Dynamics of yttrium segregation to high-symmetry grain boundaries of yttria-stabilized zirconia has been performed for different amounts of dopants. After an initial (and short) transient, segregation reaches a steady regime in which the concentration of the defect species at the grain-boundaries does not change in time. The maximum concentration of yttrium is reached at the grain-boundary planes, while oxygen vacancies screen the electric field created by segregation. Segregation of yttrium does not change appreciably the coefficients for oxygen diffusion along the grain boundaries, but instead modifies those for bulk diffusion. This effect is rationalized in terms of the rearrangement of the oxygen vacancies at the vicinities of the yttrium cations. The activation energies vary smoothly with the concentration of yttria for all the boundaries. Our data for diffusion coefficients and activation energies compare fairly well with experimental values when segregation is explicitly taken into account

  8. Observation of thermally etched grain boundaries with the FIB/TEM technique

    Energy Technology Data Exchange (ETDEWEB)

    Palizdar, Y., E-mail: y.palizdar@merc.ac.ir [Nanotechnology and advanced materials department, Materials and energy research centre (MERC), Karaj (Iran, Islamic Republic of); San Martin, D. [MATERALIA group, Department of Physical Metallurgy, (CENIM-CSIC), Centro Nacional de Investigaciones Metalúrgicas Av. Gregorio del Amo 8, 28040 Madrid (Spain); Ward, M.; Cochrane, R.C.; Brydson, R.; Scott, A.J. [Institute for Materials Research, SPEME, University of Leeds, Leeds LS2 9JT (United Kingdom)

    2013-10-15

    Thermal etching is a method which is able to reveal and characterize grain boundaries, twins or dislocation structures and determine parameters such as grain boundary energies, surface diffusivities or study phase transformations in steels, intermetallics or ceramic materials. This method relies on the preferential transfer of matter away from grain boundaries on a polished sample during heating at high temperatures in an inert/vacuum atmosphere. The evaporation/diffusion of atoms at high temperatures results in the formation of grooves at the intersections of the planes of grain/twin boundaries with the polished surface. This work describes how the combined use of Focussed Ion Beam and Transmission Electron Microscopy can be used to characterize not only the grooves and their profile with the surface, but also the grain boundary line below the groove, this method being complementary to the commonly used scanning probe techniques. - Highlights: • Thermally etched low-carbon steel samples have been characterized by FIB/TEM • Grain boundary (GB) lines below the groove have been characterized in this way • Absence of ghost traces and large θ angle suggests that GB are not stationary but mobile • Observations correlate well with previous works and Mullins' investigations [22].

  9. Critical current across grain boundaries in melt-textured YBa2Cu3O

    International Nuclear Information System (INIS)

    We determine the critical current JcB of grain boundaries fabricated by ''welding'' of melt-textured YBCO with various degrees of ab-plane misalignment. JcB is determined by monitoring the magnetic moment due to persistent shielding currents, which were induced in rings containing two sections of a single grain boundary. The voltage drop across the junctions is estimated to be below 10-12 V, much smaller than in typical transport measurements. As the temperature or magnetic field is increased, an abrupt decrease (kink) is observed in the magnetic moment of the ring when the induced shielding current in the ring exceeds the critical current across the boundaries. The kink signals that flux has begun to penetrate through the grain boundaries into the bore of the ring. This behavior is confirmed by magneto-optical imaging. We observe that grain boundaries with [001] tilt mismatch angles up to 5o have critical current densities in excess of 104 A/cm2, comparable to the bulk current density. At larger mismatch angles, the critical current rapidly decreases with increasing angle. The qualitative behavior of JcB as function of temperature, magnetic field, and misorientation angle is similar to that observed YBCO grain boundaries manufactured by other methods

  10. Binding of He{sub n}V clusters to α-Fe grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Tschopp, M. A., E-mail: mark.a.tschopp.civ@mail.mil [U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States); Gao, F. [Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Solanki, K. N. [Arizona State University, Tempe, Arizona 85287 (United States)

    2014-06-21

    The objective of this research is to explore the formation/binding energetics and length scales associated with the interaction between He{sub n}V clusters and grain boundaries in bcc α-Fe. In this work, we calculated formation/binding energies for 1–8 He atoms in a monovacancy at all potential grain boundary (GB) sites within 15 Å of the ten grain boundaries selected (122106 simulations total). The present results provide detailed information about the interaction energies and length scales of 1–8 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. First, the Σ3(112) “twin” GB has significantly lower binding energies for all He{sub n}V clusters than all other boundaries in this study. For all grain boundary sites, the effect of the local environment surrounding each site on the He{sub n}V formation and binding energies decreases with an increasing number of He atoms in the He{sub n}V cluster. Based on the calculated dataset, we formulated a model to capture the evolution of the formation and binding energy of He{sub n}V clusters as a function of distance from the GB center, utilizing only constants related to the maximum binding energy and the length scale.

  11. The properties of CdTe solar cells with ZnTe/ZnTe: Cu buffer layers

    Institute of Scientific and Technical Information of China (English)

    Song Huijin; Zheng Jiagui; Feng Lianghuan; Yan Qiang; Lei Zhi; Wu Lili; Zhang Jingquan; Li Wei; Li Bing

    2008-01-01

    CdS/CdTe solar cells with ZnTe/ZnTe:Cu buffer layers were fabricated and studied. The energy band structure of it was analyzed. The C-V, I-V characteristics and the spectral response show that the ZnTe/ZnTe:Cu buffer layers improve the back contact characteristic properties, the diode characteristics of the forward junction and the short-wave spectral response of the CdTe solar cells. The ZnTe/ZnTe:Cu buffer layers affect the solar cell conversion efficiency and its fill factor.

  12. Structural, Optical, and Magnetic Properties of Co Doped CdTe Alloy Powders Prepared by Solid-State Reaction Method

    Directory of Open Access Journals (Sweden)

    M. Rigana Begam

    2013-01-01

    Full Text Available Co doped CdTe powder samples were prepared by solid-state reaction method. In the present work effect of Co doping on structural, optical, and magnetic properties has been studied. X-ray diffraction studies confirm zinc blend structure for all the samples. The lattice parameter showed linear increase with the increase in Co content. The elemental constituents were characterized by EDAX. Optical studies showed the increase in band gap with increase in Co level. The samples were diluted magnetic semiconductors and exhibited clear hysteresis loop showing room temperature ferromagnetism as confirmed by vibrating sample magnetometer.

  13. MARMOT simulations of Xe segregation to grain boundaries in UO2

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders D. [Los Alamos National Laboratory; Tonks, Michael [Idaho National Laboratory; Casillas, Luis [Los Alamos National Laboratory; Millett, Paul [Idaho National Laboratory; Vyas, Shyam [Los Alamos National Laboratory; Uberuaga, Blas P. [Los Alamos National Laboratory; Nerikar, Pankaj [IBM

    2012-06-20

    Diffusion of Xe and U in UO{sub 2} is controlled by vacancy mechanisms and under irradiation the formation of mobile vacancy clusters is important. We derive continuum thermodynamic and diffusion models for Xe and U in UO{sub 2} based on the vacancy and cluster diffusion mechanisms established from recent density functional theory (DFT) calculations. Segregation of defects to grain boundaries in UO{sub 2} is described by combining the diffusion model with models of the interaction between Xe atoms and vacancies with grain boundaries derived from separate atomistic calculations. The diffusion and segregation models are implemented in the MOOSE/MARMOT (MBM) finite element (FEM) framework and we simulate Xe redistribution for a few simple microstructures. In this report we focus on segregation to grain boundaries. The U or vacancy diffusion model as well as the coupled diffusion of vacancies and Xe have also been implemented, but results are not included in this report.

  14. Experimental Characterization and Simulation of Slip Transfer at Grain Boundaries and Microstructurally-Sensitive Crack Propagation

    Science.gov (United States)

    Gupta, Vipul; Hochhalter, Jacob; Yamakov, Vesselin; Scott, Willard; Spear, Ashley; Smith, Stephen; Glaessgen, Edward

    2013-01-01

    A systematic study of crack tip interaction with grain boundaries is critical for improvement of multiscale modeling of microstructurally-sensitive fatigue crack propagation and for the computationally-assisted design of more durable materials. In this study, single, bi- and large-grain multi-crystal specimens of an aluminum-copper alloy are fabricated, characterized using electron backscattered diffraction (EBSD), and deformed under tensile loading and nano-indentation. 2D image correlation (IC) in an environmental scanning electron microscope (ESEM) is used to measure displacements near crack tips, grain boundaries and within grain interiors. The role of grain boundaries on slip transfer is examined using nano-indentation in combination with high-resolution EBSD. The use of detailed IC and EBSD-based experiments are discussed as they relate to crystal-plasticity finite element (CPFE) model calibration and validation.

  15. Equivalent Plastic Strain Gradient Plasticity with Grain Boundary Hardening and Comparison to Discrete Dislocation Dynamics

    CERN Document Server

    Bayerschen, E; Wulfinghoff, S; Weygand, D; Böhlke, T

    2015-01-01

    The gradient crystal plasticity framework of Wulfinghoff et al. [53] incorporating an equivalent plastic strain and grain boundary yielding, is extended with additional grain boundary hardening. By comparison to averaged results from many discrete dislocation dynamics (DDD) simulations of an aluminum type tricrystal under tensile loading, the new hardening parameter in the continuum model is calibrated. It is shown that although the grain boundaries (GBs) in the discrete simulations are impenetrable, an infinite GB yield strength corresponding to microhard GB conditions, is not applicable in the continuum model. A combination of a finite GB yield strength with an isotropic bulk Voce hardening relation alone also fails to model the plastic strain profiles obtained by DDD. Instead, a finite GB yield strength in combination with GB hardening depending on the equivalent plastic strain at the GBs is shown to give a better agreement to DDD results. The differences in the plastic strain profiles obtained in DDD simu...

  16. Effect of grain boundary misorientation on discontinuous precipitation in an AZ91 alloy

    Indian Academy of Sciences (India)

    H Azzeddine; S Abdessameud; B Alili; Z Boumerzoug; D Bradai

    2011-12-01

    A scanning electron microscopy (SEM)-based electron backscatter diffraction (EBSD) analysis showed that the discontinuous precipitation (DP) reaction rate was dependent on the geometry of the grain boundary in Mg–9Al–1Zn (wt.%) alloys. DP converted a supersaturated solid solution, 0 (magnesium (Mg)-rich solid solution), into a two-phase + aggregate, with being a precipitated Mg17Al12 (intermetallic phase) behind a migrating reaction front. The near-special grain boundary was rather inactive, whereas most of the random high-angle boundaries promoted the reaction. Prior deformation (hot rolling to achieve up to 80% thickness reduction) had no effect on the frequency of special-grain boundaries.

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

    Institute of Scientific and Technical Information of China (English)

    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 Ni3Al-x at.% B grain boundary. During relaxation of impure Ni3Al grain boundaries, we 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.

  18. Atomic structure of the Σ = 2 twist carbide grain boundary in WC-Co alloys

    Science.gov (United States)

    Lay, Sabine; Missiaen, Jean-Michel

    2013-04-01

    The Σ = 2 twist carbide grain boundary with a (10 ? 0) habit plane was investigated by high resolution transmission electron microscopy in a WC-Co alloy. The atomic structure at the boundary was determined by comparing experimental images and simulations. It corresponds to the boundary model with the lowest energy according to atomistic calculations. Periodic monolayer interfacial steps, compensating for the parametric misfit at the boundary were studied. The displacement field around the defects was simulated and corresponds to a dislocation with a mixed character and a Burgers vectors equal to 1/6⟨ ? 2 ? 3⟩ lying in the boundary plane. Another step with a larger height and connected to a stacking fault was analyzed. It likely arises from the interaction of a matrix dislocation with the boundary. The observations suggest that the migration of Σ = 2 grain boundaries can be induced by the glide of the monolayer steps along the grain boundary.

  19. Relating the grain boundary microchemistry of alloy 600 to the DL-EPR response

    International Nuclear Information System (INIS)

    The double loop electrochemical potentiokinetic reactivation (DL-EPR) response of Alloy 600 was characterized for a variety of grain boundary Cr depletion profiles. Solutions containing H2SO4 with either KSCN, Na2S4O6 or SC(NH2)2 were studied for their sensitivity to pitting and variations in the grain boundary Cr minimum and width of the depletion zone. Results show that a solution consisting of 0.01IM H2SO4 + 0.0001M KSCN has good sensitivity to the grain boundary Cr minimum and produced minimal pitting. A solution of 0.5M H2SO4 + 0.001M SC(NH2)2 was slightly more sensitive to small amounts of Cr depletion than the KSCN solution. Solutions containing H2SO4 + Na2S4O6 were not successful as they did not consistently repassivate all heat treat conditions

  20. Atomistic simulation of grain boundary structure in a series of B2 intermetallics

    Energy Technology Data Exchange (ETDEWEB)

    Mutasa, B. [Virginia Polytechnic Inst. and State Univ., Blacksburg, VA (United States). Dept. of Materials Engineering; Farkas, D. [Virginia Polytechnic Inst. and State Univ., Blacksburg, VA (United States). Dept. of Materials Engineering

    1996-08-01

    Using molecular statics and interatomic potentials of the embedded atom type, the relaxed atomistic grain boundary structures in B2 aluminides were investigated in order to study trends in a series of B2 compounds. The compounds studied: FeAl, NiAl and CoAl show increasing anti-phase boundary energies. The atomistic structure of the {Sigma}=5(310)[100] and {Sigma}=5(210)[100] symmetrical tilt grain boundaries in these compounds was studied considering possible variations of local chemical composition on grain boundary energetics. The structures obtained for the three alloys are very similar. A discussion of the trends in energetics across this series of compounds is entered into. (orig.)

  1. Plastic deformation-induced phosphorus segregation to ferrite grain boundaries in an interstitial free steel

    International Nuclear Information System (INIS)

    Research highlights: → Plastic deformation causes non-equilibrium grain boundary phosphorus segregation. → Deformation induced segregation increases with increasing deformation rate. → Non-equilibrium segregation is induced by supersaturated vacancy-phosphorus complex. → Model predictions show a reasonable agreement with the observations. - Abstract: Grain boundary concentration of phosphorus in an interstitial free steel is observed by virtue of Auger electron spectroscopy after the alloy is plastically deformed to different strains under different strain rates at a high temperature in the ferrite region. The results reveal that phosphorus segregates at grain boundaries during plastic deformation. The segregation increases with increasing deformation until reaching a steady value, and at the same deformation amount it increases with increasing strain rate. Model predictions are made, which shows a reasonable agreement between the predictions and the observations.

  2. 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.

  3. Dynamically- and chemically-induced grain boundary migration in quartz: microstructures, crystallographic fabrics, and trace element contents

    Science.gov (United States)

    Nachlas, Will; Thomas, Jay

    2016-04-01

    Grain boundary migration (GBM) is a common mechanism by which quartz recrystallizes in the Earth. In the most basic sense, GBM occurs as atoms exchange structural positions across a planar defect. Reconstitution of grains via GBM imparts a new crystallographic orientation, but its effect on the geochemistry of recrystallized grains remains uncertain and depends on the kinetic and thermodynamic properties of the moving grain boundary. Two of the dominant driving forces for GBM are lattice strain energy, controlled by the applied stress field, and chemical potential energy, controlled by differences in mineral stability. We present observations from static and dynamic recrystallization experiments showing evidence for GBM in response to both of these driving forces. In static recrystallization experiments, quartz recrystallized in response to local variations in trace-level Ti concentrations, whereas in dynamic recrystallization experiments, quartz recrystallized during dislocation creep in response to the imposed differential stress. Each case produced recrystallized quartz exhibiting diagnostic microstructures, crystallographic fabrics, and trace element contents that can be used to infer the mechanisms of quartz recrystallization and the pressure-temperature conditions at which recrystallization occurred.

  4. Influence of thickness on physical properties of vacuum evaporated polycrystalline CdTe thin films for solar cell applications

    Science.gov (United States)

    Chander, Subhash; Dhaka, M. S.

    2016-02-01

    This paper presents the influence of thickness on physical properties of polycrystalline CdTe thin films. The thin films of thickness 450 nm, 650 nm and 850 nm were deposited employing thermal vacuum evaporation technique on glass and indium tin oxide (ITO) coated glass substrates. The physical properties of these as-grown thin films were investigated employing the X-ray diffraction (XRD), source meter, UV-Vis spectrophotometer, scanning electron microscopy (SEM) coupled with energy dispersive spectroscopy (EDS). The structural analysis reveals that the films have zinc-blende cubic structure and polycrystalline in nature with preferred orientation (111). The structural parameters like lattice constant, interplanar spacing, grain size, strain, dislocation density and number of crystallites per unit area are calculated. The average grain size and optical band gap are found in the range 15.16-21.22 nm and 1.44-1.63 eV respectively and observed to decrease with thickness. The current-voltage characteristics show that the electrical conductivity is observed to decrease with thickness. The surface morphology shows that films are free from crystal defects like pin holes and voids as well as homogeneous and uniform. The EDS patterns show the presence of cadmium and tellurium elements in the as grown films. The experimental results reveal that the film thickness plays significant role on the physical properties of as-grown CdTe thin films and higher thickness may be used as absorber layer to solar cells applications.

  5. Design of zirconia grain boundaries——An exploration of the design of oxide ceramic grain boundaries

    Institute of Scientific and Technical Information of China (English)

    郭新; 袁润章

    1996-01-01

    The grain-boundary resistance of ZrO2 mainly consists of the contribution from the space-charge layers Rsc and that from the grain-boundary phase Rgbp The reduction of Rsc can be realized by the segregations of solutes with positive effective charge in the space-charge layers,while the reduction of Rgbp can be achieved by decreasing the amount of the grain-boundary phase,changing the morphology of the phase and forming grain-boundary phase with high conductivity.The best grain-boundary design effect can only be achieved by the joint design of the space-charge layers and the grain-boundary phase.

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

    International Nuclear Information System (INIS)

    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.

  7. Correlation between electrical activity and various structures of Ge grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Palais, O [Laboratoire TECSEN, UMR 6122-CNRS, Faculte des Sciences et Techniques de St Jerome, F-13397 Marseille, Cedex 20 (France); Lamzatouar, A [Laboratoire TECSEN, UMR 6122-CNRS, Faculte des Sciences et Techniques de St Jerome, F-13397 Marseille, Cedex 20 (France); Duparc, O B M Hardouin [LSI, UMR 7642-CNRS-CEA, Ecole Polytechnique, 91128 Palaiseau Cedex (France); Thibault, J [CEA/DRFMC, 17 rue des Martyrs, 38054 Grenoble (France); Chara, A [Laboratoire TECSEN, UMR 6122-CNRS, Faculte des Sciences et Techniques de St Jerome, F-13397 Marseille, Cedex 20 (France)

    2004-01-21

    The links between the electrical activity and the atomic structure of various Ge grain boundaries (GBs) are investigated. The atomic structure is studied using high resolution electron microscopy, while the electrical activity is evaluated thanks to the measurement of minority carrier lifetime by means of the contactless microwave phase shift technique. Results show that in the {sigma} = 51 GB the electrical activity depends on the atomic structure connected to the configuration of the grain boundary, i.e. tilt, twist or mixed. Lower energy structures such as {sigma} = 3 and 9 GBs appear not to be recombinant.

  8. Structure of high angle grain boundaries in metals and ceramic oxides

    International Nuclear Information System (INIS)

    A critical review is given of the state of our current knowledge of the structure of high angle grain boundaries in metals and in ceramic oxides. Particular attention is given to effects due to differences in the bonding and crystal structure in these solid types. The results of recent experimental work and efforts to model grain boundary structure using computer simulation methods are described. Important characteristic features of boundaries in these materials are discussed. Difficulties which are presently being encountered in efforts to determine their structure are pointed out

  9. Negligible effect of grain boundaries on the thermal conductivity of rocks

    Science.gov (United States)

    Vandersande, J. W.; Pohl, R. O.

    1982-08-01

    The thermal conductivity of marble, gabbro, quartz-monzonite, basalt and of labradorite was measured between 0.3 and 80 K. In all cases, the phonon mean free paths ℓ¯ were found to increase with decreasing temperature, but even at the lowest temperatures, ℓ¯ was far smaller than the average grain sizes. This demonstrates that phonon scattering by grain boundaries has very little influence on the heat transport in these rocks. Evidence is presented that lamellae due to twinning or exsolution, rod-like large inclusions, and density fluctuations inside the grains mask the effect of grain boundaries.

  10. Depairing current density through a low-angle grain boundary in a superconducting film

    Directory of Open Access Journals (Sweden)

    Feng Xue

    2016-05-01

    Full Text Available In this paper, the effect of a grain boundary (GB on the depairing current density of a high-temperature superconducting film is investigated. The modified effective free energy is proposed by considering the interaction of the superconducting condensate with the deformation of the superconductor due to the dislocations which constitute a grain boundary. After the elastic strain field of the dislocation is obtained, we analyzed the depress effect of the GB on the depairing current density of a superconducting film. The results are qualitatively agreement with the classic exponential relationship with the misorientation angles of the critical current density of high-temperature superconductors.

  11. Crystallographic Characteristics of Grain Boundaries in Dense Yttria-Stabilized Zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Lam Helmick; Shen J. Dillon; Kirk Gerdes; Randall Gemmen; Gregory S. Rohrer; Sridhar Seetharaman; Paul A. Salvador

    2010-04-01

    Grain-boundary plane, misorientation angle, grain size, and grain-boundary energy distributions were quantified using electron backscatter diffraction data for dense polycrystalline yttria-stabilized zirconia, to understand interfacial crystallography in solid oxide fuel cells. Tape-cast samples were sintered at 14501C for 4 h and annealed for at least 100 h between 8001C and 16501C. Distributions obtained from both three-dimensional (3D) reconstructions and stereological analyses of 2D sections demonstrated that the (100) boundary planes {(111)} have relative areas larger {smaller} than expected in a random distribution, and that the boundary plane distribution is inversely correlated to the boundary energy distribution.

  12. Load relaxation studies of grain boundary sliding in Incoloy 800H

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, H.; Hannula, S.P.; Korhonen, M.A.; Suzuki, H.; Li, C.Y (Cornell Univ., Ithaca, NY (USA))

    Load relaxation tests were performed on Incoloy 800H at elevated temperatures as a function of prior plastic deformation. The log stress vs. log strain rate curves obtained exhibit the typical sigmoidal shape predicted by current theories. A stress enhancement factor with a value near 0.7 can be estimated based on limiting stress values both at the high and low strain rate ends. The results of data analysis yielded long grain boundary stress vs. log grain boundary sliding rate curves. These curves are found to show grain matrix-like characteristics. The significance of these results is discussed in terms of a state variable theory.

  13. Grain boundary effect on the nature of cleavage fracture in copper crystallite under pulsed loading

    International Nuclear Information System (INIS)

    The computer modeling of cleavage fracture in the copper crystallite, containing grain boundary under pulsed loading, is carried out. It is shown that tendency to material destruction along the grain boundary is increasing by initiation of packages of several isolated compression pulses (ICP) in the material. Increase in the ICP number in the package leads to the cleavage fracture along the boundaries, outlying over a great distance from the free surface. The cleaved fragments decompose with time into smaller ones due to growing spread of atomic velocities

  14. Properties of CdTe films deposited by electron beam evaporation

    Energy Technology Data Exchange (ETDEWEB)

    Murali, K.R.; Radhakrishna, I.; Nagaraja Rao, K.; Venkatesan, V.K. (Central Electrotechnical Research Inst., Karaikudi (India))

    1990-04-01

    Cadmium telluride thin films were prepared by electron beam evaporation on glass substrates kept at different temperatures in the range 30-300degC. The films were characterized by X-ray diffraction, scanning electron microscopy and optical absorption measurements. The conductivity of the films was measured in the temperature range 100-300 K. While the low temperature data (100-200 K) could be explained by the variable range hopping process, the high temperature data (200-300 K) could be explained on the basis of Seto's model for thermionic emission of the carriers over the grain boundaries. Transmission spectra have indicated a direct and gap around 1.55 eV. (orig.).

  15. First-principles calculations on the grain boundary de-cohesion of iron and nickel by oxygen

    International Nuclear Information System (INIS)

    It is not known in detail whether segregation of elemental oxygen bring about grain boundary de-cohesion in iron or nickel, because its experimental confirmation is difficult. From first-principles calculations, we show that a strong de-cohesion in bcc/fcc iron and fcc nickel grain boundaries can occur if elemental oxygen segregate at the grain boundaries. Oxygen adsorption in fracture surfaces brings about much larger stabilization energy than oxygen segregation in grain boundary; this significantly reduces grain boundary cohesive energy. On the other hand, we show that the formation energy per an oxygen atom of iron and nickel oxides (FeO, Fe2O3, Fe3O4, NiO) are comparable to or larger than the grain boundary segregation energy of oxygen. In addition, we show that the cohesive energy of the (001) plane of these oxides is as small as that of oxygen-segregated grain boundaries. These results indicate that a strong grain-boundary de-cohesion occurs in iron and nickel by oxygen segregation and/or oxide formation as a result of oxygen penetration from environment to grain boundaries. (authors)

  16. Deposition and properties of CdTe nanowires prepared by template replication

    Energy Technology Data Exchange (ETDEWEB)

    Enculescu, Ionut; Sima, Marian; Enculescu, Monica; Enache, Mihaela [National Institute for Materials Physics, Bucharest-Magurele (Romania); Ion, Lucian; Antohe, Stefan [Faculty of Physics, University of Bucharest (Romania); Neumann, Reinhard [Gesellschaft fuer Schwerionenforschung, Darmstadt (Germany)

    2007-05-15

    We used the template method to prepare CdTe wires with diameters ranging from 80 nm to 1 {mu}m. As templates we used polycarbonate and polyethilene terephtalate ion track membranes and as the method of filling the pores of such membranes we employed electrochemical deposition. The conditions (i.e. bath composition and deposition potential) necessary to obtain the stoichiometric composition of the semiconductor were found. Scanning and transmission electron microscopy were employed for morphological characterization of the nano and microwires. Energy dispersive X-ray analysis was employed for determining the Cd/Te ratio. Selected area electron diffraction was employed for structural measurements. Reflection spectroscopy measurements were performed on nanowire arrays for determining the band gap of the deposited nanostructures. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

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

    International Nuclear Information System (INIS)

    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.

  18. Preparation and Properties of CdTe Polycrystalline Films for Solar Cells

    Institute of Scientific and Technical Information of China (English)

    ZHENG Huajing; ZHANG Jingquan; FENG Lianghuan; ZHENG Jiagui; CAI Wei; LI Bing; CAI Yaping

    2006-01-01

    The structure and characteristics of CdTe thin films are closely dependent on the whole deposition process in close-space sublimation (CSS). The physical mechanism of CSS was analyzed and the temperature distribution in CSS system was measured, and the influences of the increasing-temperature process and pressure on the preliminary nucleus creation were studied. The results indicate: the samples deposited at different pressures have a cubical structure of CdTe and the diffraction peaks of CdS and SnO2∶F. As the atmosphere pressure increases, the crystal size of CdTe decreases, the rate of the transparency of the thin film decreases and the absorption side moves towards the short-wave direction. After a 4-minute depositing process with a substrate temperature of 500 ℃ and a source temperature of 620 ℃, the polycrystalline thin films can be made, so the production of high-quality integrated cell with SnO2:F/CdS/CdTe/Au structure is hopeful.

  19. 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.

  20. Compressive intrinsic stress originates in the grain boundaries of dense refractory polycrystalline thin films

    Science.gov (United States)

    Magnfält, D.; Fillon, A.; Boyd, R. D.; Helmersson, U.; Sarakinos, K.; Abadias, G.

    2016-02-01

    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.

  1. A continuum framework for grain boundary diffusion in thin film/substrate systems

    NARCIS (Netherlands)

    Ayas, Can; van der Giessen, Erik

    2010-01-01

    A two-dimensional continuum model is developed for stress relaxation in thin films through grain boundary (GB) diffusion. When a thin film with columnar grains is subjected to thermal stress, stress gradients along the GBs are relaxed by diffusion of material from the film surface into the GBs. The

  2. Dissolution kinetics of nanoscale liquid Pb/Bi inclusions at a grain boundary in aluminum

    DEFF Research Database (Denmark)

    Prokofjev, S.I.; Johnson, Erik; Zhilin, V.M.;

    2008-01-01

    In situ transmission electron microscopy is used to study dissolution of liquid single-phase Pb/Bi inclusions attached to a grain boundary in an alloy of Al99.29Pb0.65Bi0.06 at temperatures of 343, 370, and 389 degrees C, respectively. The initial size of the inclusions was smaller than 60 nm. Di...

  3. Research progress in non-equilibrium grain-boundary segregation and intergranular embrittlement

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    This paper is a summary of the research progress made by the author in the study of non-equilibrium grain-boundary segregation and intergranular embrittlement during the last 20 years. Some new concepts and new models in this research field are proposed, and their scientific backgrounds are introduced.

  4. Thermal stability of interface voids in Cu grain boundaries with molecular dynamic simulations

    Science.gov (United States)

    Xydou, A.; Parviainen, S.; Aicheler, M.; Djurabekova, F.

    2016-09-01

    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}\\text{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 calculated based on molecular dynamic simulations. This value agrees well with the experimental given in the Ashby maps for the creep in copper via Coble GB diffusion.

  5. Structure And Mobilities Of Tungsten Grain Boundaries Calculated From Atomistic Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Frolov, T. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Rudd, R. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-08-09

    The objective of this study is to develop a computational methodology to predict structure, energies and mobilities of tungsten grain boundaries as a function of misorientation and inclination. The energies and the mobilities are the necessary input for thermomechanical model of recrystallization being developed by the Marian Group at UCLA.

  6. Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

    Energy Technology Data Exchange (ETDEWEB)

    Helgee, Edit E.; Isacsson, Andreas [Department of Applied Physics, Chalmers University of Technology, SE-412 96, Göteborg (Sweden)

    2016-01-15

    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.

  7. 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.

  8. Subgrain Coalescence and the Nucleation of Recrystallization of Grain Boundaries in Aluminium

    DEFF Research Database (Denmark)

    Jones, A. R.; Ralph, B.; Hansen, Niels

    1979-01-01

    An experimental study has been made of recrystallization processes which have been initiated at grain boundaries in aluminium samples. The samples had an initial grain size of between 30 and 130 $\\mu $m and were deformed 50% by rolling before annealing at 573 K. The microstructures developed in t...

  9. Fractal pattern formation in thermal grooving at grain boundaries in Ag films on Si(111) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Roy, A. [Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India); Sundaravel, B. [Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Batabyal, R. [Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India); Dev, B.N., E-mail: msbnd@iacs.res.in [Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India)

    2012-05-31

    Growth of Ag films on Br- and H-passivated Si(111) surfaces and the annealing behaviour have been investigated by Rutherford backscattering spectrometry, scanning electron microscopy and photoemission electron microscopy techniques. Upon annealing the phenomenon of thermal grooving was observed in the Ag films. Depending on the annealing temperature, at an intermediate annealing time Ag depletion (evaporation) from the grain boundaries produces fractal patterns of Ag-depleted regions. Continued annealing eventually produces a percolated network of Ag-depleted regions (thermal grooves) along the grain boundaries and isolated Ag grains appear as the depth of the grooves reaches the substrate. For the fractal structures produced by thermal grooving, the fractal dimension has been estimated to be 1.60 {+-} 0.04. Observation of a fractal pattern in thermal grooving was not hitherto reported. A thorough analysis of the experimental results has been carried out in the context of current theories. These theories are inadequate to describe the experimental results. - Highlights: Black-Right-Pointing-Pointer Thermal grooving in Ag films grown on Si(111) surfaces has been investigated. Black-Right-Pointing-Pointer At appropriate temperatures short annealing shows partly depleted grain boundaries. Black-Right-Pointing-Pointer Depleted grain boundaries reveal a fractal pattern with a fractal dimension of 1.60. Black-Right-Pointing-Pointer Long annealing produces percolated Ag-depleted regions with isolated Ag grains. Black-Right-Pointing-Pointer A thorough analysis shows that current theories are unable to explain the results.

  10. Compressive intrinsic stress originates in the grain boundaries of dense refractory polycrystalline thin films

    International Nuclear Information System (INIS)

    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

  11. 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.

  12. High density of (pseudo) periodic twin-grain boundaries in molecular beam epitaxy-grown van der Waals heterostructure: MoTe2/MoS2

    Science.gov (United States)

    Diaz, Horacio Coy; Ma, Yujing; Chaghi, Redhouane; Batzill, Matthias

    2016-05-01

    Growth of transition metal dichalcogenide heterostructures by molecular beam epitaxy (MBE) promises synthesis of artificial van der Waals materials with controllable layer compositions and separations. Here, we show that MBE growth of 2H-MoTe2 monolayers on MoS2 substrates results in a high density of mirror-twins within the films. The grain boundaries are tellurium deficient, suggesting that Te-deficiency during growth causes their formation. Scanning tunneling microscopy and spectroscopy reveal that the grain boundaries arrange in a pseudo periodic "wagon wheel" pattern with only ˜2.6 nm repetition length. Defect states from these domain boundaries fill the band gap and thus give the monolayer an almost metallic property. The band gap states pin the Fermi-level in MoTe2 and thus determine the band-alignment in the MoTe2/MoS2 interface.

  13. Resetting the Defect Chemistry in CdTe

    Energy Technology Data Exchange (ETDEWEB)

    Metzger, Wyatt K.; Burst, James; Albin, David; Colegrove, Eric; Moseley, John; Duenow, Joel; Farrell, Stuart; Moutinho, Helio; Reese, Matt; Johnston, Steve; Barnes, Teresa; Perkins, Craig; Guthrey, Harvey; Al-Jassim, Mowafak

    2015-06-14

    CdTe cell efficiencies have increased from 17% to 21% in the past three years and now rival polycrystalline Si [1]. Research is now targeting 25% to displace Si, attain costs less than 40 cents/W, and reach grid parity. Recent efficiency gains have come largely from greater photocurrent. There is still headroom to lower costs and improve performance by increasing open-circuit voltage (Voc) and fill factor. Record-efficiency CdTe cells have been limited to Voc <; 880 mV, whereas GaAs can attain Voc of 1.10 V with a slightly smaller bandgap [2,3]. To overcome this barrier, we seek to understand and increase lifetime and carrier concentration in CdTe. In polycrystalline structures, lifetime can be limited by interface and grain-boundary recombination, and attaining high carrier concentration is complicated by morphology.

  14. 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)

    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

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

    Science.gov (United States)

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

    2015-02-01

    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 (in the allowed KP bands) that transmit electrons unhindered, without reflections, while the electrons in the forbidden KP bands are localized. A distinctive feature of the quantum theory is that it provides a description of the temperature dependence of the resistivity where the contribution to the resistivity originating on electron-grain boundary scattering can be identified by a certain unique grain boundary reflectivity R, and the resistivity arising from electron-impurity scattering can be identified by a certain unique ℓIMP mean free path attributable to impurity scattering. This is in contrast to the classical theory of Mayadas and Shatzkes (MS), that does not discriminate properly between a resistivity arising from electron-grain boundary

  16. 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.

  17. Relative contributions of surface and grain boundary scattering to the spin-polarized electrons transport in the AlN/NiFe/AlN heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Chong-Jun; Zhao, Zhi-Duo [Department of Materials Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083 (China); Wu, Zheng-Long [Analytical and Testing Center, Beijing Normal University, Beijing 100875 (China); Yang, Guang; Liu, Fen [Department of Materials Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083 (China); Ding, Lei [School of Materials and Chemical Engineering, Hainan University, Haikou 570228 (China); Zhang, Jing-Yan [Department of Materials Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083 (China); Yu, Guang-Hua, E-mail: ghyu@mater.ustb.edu.cn [Department of Materials Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083 (China)

    2014-04-01

    Highlights: • Ta/AlN/Ni{sub 81}Fe{sub 19}/AlN/Ta films were prepared by magnetron sputtering. The electronic transport properties were studied. • Chemical status change at the NiFe/AlN interface was quantified by X-ray photoelectron spectroscopy. • The average grain size as well as the crystallinity was determined from X-ray diffraction studies. • The relative contributions of surface and grain boundary scattering to the electrons transport were analyzed. - Abstract: When the film thickness approaches the electron mean free path (MFP), the relative contributions of surface/grain boundary scattering to the resistivity remain indefinitive. In this work, series of NiFe films sandwiched by AlN barriers were employed to study the transport properties. Surface scattering is found to provide the strongest contribution to the resistivity increase for very thin films (d{sub NiFe} ≤ 10 nm). With the increase of the film thickness, the effect of the grain boundary scattering gradually increases while the surface scattering decreases. When the thickness of the film is over 30 nm, the former becomes predominant.

  18. Final Technical Report: Grain Boundary Complexions and Transitions in Doped Silicon

    Energy Technology Data Exchange (ETDEWEB)

    Jian Luo

    2012-10-15

    This four-year research project has advanced the fundamental knowledge of grain boundary (GB) complexions (i.e., "two-dimensional interfacial phases") and associated GB "phase" transitions in several grounds. First, a bilayer interfacial phase, which had been directly observed by microscopy only in complex ceramic systems in prior studies, has been identified in simpler systems such as Au-doped Si and Bi-doped Ni in this study, where the interpretations of the their formation mechanisms and microscopic images are less equivocal. Second, convincing evidence for the existence of a first-order GB transition from a nominally "clean" GB to a bilayer adsorption interfacial phase has been revealed for Au-doped Si; the confirmation of the first-order nature of interfacial transitions at GBs, which was rare in prior studies, is scientifically significant and technologically important. Third, the bilayer interfacial phase discovered in Bi-doped Ni has been found to be the cause of the mysterious liquid metal embrittlement phenomenon in this system; the exact atomic level mechanism of this phenomenon has puzzled the materials and physics communities for over a century. Finally, significant advancements have been made to establish phenomenological thermodynamic models for GB complexions and transitions. Since GB complexions can control the transport, mechanical and physical properties of a broad range of metallic and ceramic materials, the fundamental knowledge generated by this project can have broad impacts on materials design in general. In this regard, understanding and controlling GB phase behaviors (complexions and transitions) can be an important component for the "Materials Genome" project.

  19. Computational Capabilities for Predictions of Interactions at the Grain Boundary of Refractory Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Sengupta, Debasis; Kwak, Shaun; Vasenkov, Alex; Shin, Yun Kyung; Duin, Adri van

    2014-09-30

    New high performance refractory alloys are critically required for improving efficiency and decreasing CO2 emissions of fossil energy systems. The development of these materials remains slow because it is driven by a trial-and-error experimental approach and lacks a rational design approach. Atomistic Molecular Dynamic (MD) design has the potential to accelerate this development through the prediction of mechanical properties and corrosion resistance of new materials. The success of MD simulations depends critically on the fidelity of interatomic potentials. This project, in collaboration with Penn State, has focused on developing and validating high quality quantum mechanics based reactive potentials, ReaxFF, for Ni-Fe-Al-Cr-O-S system. A larger number of accurate density functional theory (DFT) calculations were performed to generate data for parameterizing the ReaxFF potentials. These potentials were then used in molecular dynamics (MD) and molecular dynamics-Monte Carlo (MD-MC) for much larger system to study for which DFT calculation would be prohibitively expensive, and to understand a number of chemical phenomena Ni-Fe-Al-Cr-O-S based alloy systems . These include catalytic oxidation of butane on clean Cr2O3 and pyrite/Cr2O3, interfacial reaction between Cr2O3 (refractory material) and Al2O3 (slag), cohesive strength of at the grain boundary of S-enriched Cr compared to bulk Cr and Ssegregation study in Al, Al2O3, Cr and Cr2O3 with a grain structure. The developed quantum based ReaxFF potential are available from the authors upon request. During this project, a number of papers were published in peer-reviewed journals. In addition, several conference presentations were made.

  20. Computational Capabilities for Predictions of Interactions at the Grain Boundary of Refractory Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Sengupta, Debasis; Kwak, Shaun; Vasenkov, Alex; Shin, Yun Kyung; Duin, Adri van

    2014-09-30

    New high performance refractory alloys are critically required for improving efficiency and decreasing CO2 emissions of fossil energy systems. The development of these materials remains slow because it is driven by a trial-and-error experimental approach and lacks a rational design approach. Atomistic Molecular Dynamic (MD) design has the potential to accelerate this development through the prediction of mechanical properties and corrosion resistance of new materials. The success of MD simulations depends critically on the fidelity of interatomic potentials. This project, in collaboration with Penn State, has focused on developing and validating high quality quantum mechanics based reactive potentials, ReaxFF, for Ni-Fe-Al-Cr-O-S system. A larger number of accurate density functional theory (DFT) calculations were performed to generate data for parameterizing the ReaxFF potentials. These potentials were then used in molecular dynamics (MD) and molecular dynamics-Monte Carlo (MD-MC) for much larger system to study for which DFT calculation would be prohibitively expensive, and to understand a number of chemical phenomena Ni-Fe-Al-Cr-O-S based alloy systems . These include catalytic oxidation of butane on clean Cr2O3 and pyrite/Cr2O3, interfacial reaction between Cr2O3 (refractory material) and Al2O3 (slag), cohesive strength of at the grain boundary of S-enriched Cr compared to bulk Cr and Ssegregation study in Al, Al2O3, Cr and Cr2O3 with a grain structure. The developed quantum based ReaxFF potential are available from the authors upon request. During this project, a number of papers were published in peer-reviewed journals. In addition, several conference presentations were made.

  1. Computational Capabilities for Predictions of Interactions at the Grain Boundary of Refractory Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Sengupta, Debasis [CFD Research Corporation, Huntsville, AL (United States); Kwak, Shaun [CFD Research Corporation, Huntsville, AL (United States); Vasenkov, Alex [CFD Research Corporation, Huntsville, AL (United States); Shin, Yun Kyung [Pennsylvania State Univ., University Park, PA (United States); Duin, Adri van [Pennsylvania State Univ., University Park, PA (United States)

    2014-12-01

    New high performance refractory alloys are critically required for improving efficiency and decreasing CO2 emissions of fossil energy systems. The development of these materials remains slow because it is driven by a trial-and-error experimental approach and lacks a rational design approach. Atomistic Molecular Dynamic (MD) design has the potential to accelerate this development through the prediction of mechanical properties and corrosion resistance of new materials. The success of MD simulations depends critically on the fidelity of interatomic potentials. This project, in collaboration with Penn State, has focused on developing and validating high quality quantum mechanics based reactive potentials, ReaxFF, for Ni-Fe-Al-Cr-O-S system. A larger number of accurate density functional theory (DFT) calculations were performed to generate data for parameterizing the ReaxFF potentials. These potentials were then used in molecular dynamics (MD) and molecular dynamics-Monte Carlo (MD-MC) for much larger system to study for which DFT calculation would be prohibitively expensive, and to understand a number of chemical phenomena Ni-Fe-Al-Cr-O-S based alloy systems . These include catalytic oxidation of butane on clean Cr2O3 and pyrite/Cr2O3, interfacial reaction between Cr2O3 (refractory material) and Al2O3 (slag), cohesive strength of at the grain boundary of S-enriched Cr compared to bulk Cr and Ssegregation study in Al, Al2O3, Cr and Cr2O3 with a grain structure. The developed quantum based ReaxFF potential are available from the authors upon request. During this project, a number of papers were published in peer-reviewed journals. In addition, several conference presentations were made.

  2. Atomistic investigation of Cr influence on primary radiation damage in Fe-12 at.% Cr grain boundaries

    Science.gov (United States)

    Esfandiarpour, A.; Feghhi, S. A. H.; Arjhangmehr, A.

    2016-08-01

    In this paper, we investigate the influence of Cr on the primary radiation damage in Fe-12 at.% Cr with different atomic grain boundaries (GBs). Four different GB structures, two twists and two symmetric tilt boundaries are selected as the model structures. The primary radiation damage near each GB in α-Fe and Fe-12 at.% Cr is simulated using Molecular Dynamics for 9 keV primary knock-on atoms with velocity vectors perpendicular to the GB plane. In agreement with previous works, the results indicate that the atomic GBs are biased toward interstitials and due to the reduction of ‘in-cascade’ interstitial-vacancy annihilation rates, vacancies accumulate in the bulk grains. The minimum defect production occurs when the overlap between cascade center and GB plane is maximum; in contrast, the number of residual defects in the bulk (vacancies and interstitials) increases when the overlap decreases. Moreover, we find that the presence of Cr hardly affects the number of residual defects in the grain interiors, and causes a Cr-enrichment in the surviving self-interstitial atoms in bulk during relaxation of the primary cascades—also in agreement with previous studies. Further, in order to study the effect of 12 at.% Cr on the energetic and kinetic properties of vacancies near the atomic GBs, we calculate formation energies and diffusion barriers of defects using Molecular Static and climbing-Nudged Elastic Band methods. The results reveal that the vacancies energetically and kinetically tend to form and cluster around the GB plane due to the substantial reduction of their formation energies and migration barriers in layers close to the GB center and are immobile on the simulated time frame (~ps).

  3. Grain boundary microstructure and fatigue crack growth in Allvac 718Plus superalloy

    International Nuclear Information System (INIS)

    Research highlights: → Hold-time crack growth rates for Allvac 718Plus are shown to be affected by delta-phase. → Delta-phase is shown to alter microstructure and chemistry at and about grain boundaries. → Two types of oxides were found and their presence was linked to the different fracture modes. - Abstract: The correlation between grain boundary microstructure and fatigue crack growth with hold-times was investigated for two conditions of the superalloy Allvac 718Plus; a Standard condition with the recommended distribution of grain boundary phases and a Clean condition with virtually no grain boundary phases. Fatigue testing was performed at 704 deg. C using 10 Hz cyclic load with intermittent hold-times of 100 s at maximum tensile load. Microstructural characterization and fractography were conducted using scanning- and transmission electron microscopy techniques. Auger electron- and X-ray photoelectron spectroscopy techniques were used for oxide analyses on fracture surfaces. It was found that in the Standard condition crack growth is mostly transgranular for 10 Hz loading and intergranular for hold-times, while for the Clean condition crack growth is intergranular in both load modes. The lower hold-time crack growth rates in the Standard condition are attributed to grain boundary δ-phase precipitates. No effect of δ-phase was observed for 10 Hz cyclic loading crack growth rates. Two different types of oxides and oxide colours were found on the fracture surfaces in the Standard condition and could be correlated to the different loading modes. For cyclic loading a bright thin Cr-enriched oxide was dominate and for hold-times a dark and slightly thicker Nb-enriched oxide was dominant These oxide types could be related to the oxidation of δ-phase and the matrix respectively. The influence of δ-phase precipitates on crack propagation is discussed.

  4. Effect of Second-phase Particles on Static Adjustment of Calcite Grain Boundaries in Carbonate Mylonites

    Science.gov (United States)

    Ree, J.; Lee, S.; Jung, H.

    2010-12-01

    Static adjustment of grain boundaries during the waning stage of deformation with sustained heat (e.g. at the end of an orogeny) has not been studied much, although it is important for the interpretation of microstructural status during the main stage of deformation. We report here that static adjustment of calcite grain boundaries is dependent on second-phase particles in carbonate mylonites from the Geounri Shear Zone in the Taebaeksan Basin of South Korea. The carbonate mylonites consist of relic (porphyroclastic) calcites (120-400 μm) and dynamically recrystallized calcites (30-35 μm) with second-phase particles (15-20 μm) of quartz and phyllosilicates. Both calcite grains contain mechanical twins and the twins are wider (10-20 μm thick) in the relic calcites than in the dynamically recrystallized ones (1-3 μm thick). In the layers of carbonate mylonite with less than 3% of second phases, grain boundaries of calcites are straight with triple junctions. In contrast, calcite grain boundaries are lobate to wavy in the layers with more than 3% of second phases, suggesting dynamic grain boundary migration. Calcite grains in both layers show a strong lattice preferred orientation indicating dominant slip system of basal with minor one of rhomb . We interpret that the foam texture of calcite in the mylonite layers with less than 3% of second phases was produced during the waning stage of the main deformation with a sustained heat since both syntectonic and posttectonic chloritoid porphyroblasts occur in adjacent phyllonite layers in the shear zone. 3% volume fraction of second-phase particles might be a critical value above which deformation microstructures of the main phase were ‘frozen’ without static adjustment in our carbonate mylonites.

  5. Migration of grain boundaries and triple junctions in high-purity aluminum during annealing after slight cold rolling

    Energy Technology Data Exchange (ETDEWEB)

    Yin, Wenhong [Institute of Materials, Shanghai University, Shanghai 200072 (China); School of Mechanical Engineering, Shandong University of Technology, Zibo 255049 (China); Wang, Weiguo, E-mail: wang_weiguo@vip.163.com [Institute of Materials, Shanghai University, Shanghai 200072 (China); School of Materials Science and Engineering, Fujian University of Technology, Fuzhou 350118 (China); Fang, Xiaoying [School of Mechanical Engineering, Shandong University of Technology, Zibo 255049 (China); Qin, Congxiang [Institute of Materials, Shanghai University, Shanghai 200072 (China); School of Mechanical Engineering, Shandong University of Technology, Zibo 255049 (China); Xing, Xiaoguang [School of Mechanical Engineering, Shandong University of Technology, Zibo 255049 (China)

    2015-09-15

    Grain orientations and grain boundary migrations near triple junctions in a high purity aluminum were analyzed by electron back scattered diffraction. The results indicate that there are good correlations between the Schmid factors or Taylor factors and the misorientation values of point to original point in grains near the triple junctions in a slightly deformed sample. Grains with higher Schmid factors or lower Taylor factors typically correspond to higher misorientation values near the triple junctions. In a subsequent annealing at 400 °C, both grain boundaries and triple junctions migrate, but the former leave ghost lines. During such migration, a grain boundary grows from the grain with lower Schmid factor (higher Taylor factor) into the grain with higher Schmid factor (lower Taylor factor). Usually, the amount of migration of a grain boundary is considerably greater than that of a triple junction, and the grain boundary becomes more curved after migration. These observations indicate that the triple junctions have drag effects on grain boundary migration. - Highlights: • Polycrystalline aluminum with fine grains about 30 μm were used. • Off-line in situ EBSD was used to identify TJs before and after annealing. • Grains with higher SFs have higher misorientation values near TJs after deformation. • Grain boundaries grow from hard grains into soft grains during annealing. • Triple junctions have drag effects on grain boundaries migration.

  6. Grain boundary character distribution of CuNiSi and FeNi alloys processed by severe plastic deformation

    Science.gov (United States)

    Azzeddine, H.; Baudin, T.; Helbert, A. L.; Brisset, F.; Larbi, F. Hadj; Tirsatine, K.; Kawasaki, M.; Bradai, D.; Langdon, T. G.

    2015-04-01

    In this work the Grain Boundary Character Distribution (GBCD) in general and the relative proportion of low-Σ CSL (Coincidence Site Lattice) grain boundaries are determined through EBSD in Cu-2.5Ni-0.6Si (wt.%) and Fe-36Ni (wt.%) alloys after processing by high-pressure torsion, equal- channel angular pressing and accumulative roll bonding.

  7. Migration of grain boundaries and triple junctions in high-purity aluminum during annealing after slight cold rolling

    International Nuclear Information System (INIS)

    Grain orientations and grain boundary migrations near triple junctions in a high purity aluminum were analyzed by electron back scattered diffraction. The results indicate that there are good correlations between the Schmid factors or Taylor factors and the misorientation values of point to original point in grains near the triple junctions in a slightly deformed sample. Grains with higher Schmid factors or lower Taylor factors typically correspond to higher misorientation values near the triple junctions. In a subsequent annealing at 400 °C, both grain boundaries and triple junctions migrate, but the former leave ghost lines. During such migration, a grain boundary grows from the grain with lower Schmid factor (higher Taylor factor) into the grain with higher Schmid factor (lower Taylor factor). Usually, the amount of migration of a grain boundary is considerably greater than that of a triple junction, and the grain boundary becomes more curved after migration. These observations indicate that the triple junctions have drag effects on grain boundary migration. - Highlights: • Polycrystalline aluminum with fine grains about 30 μm were used. • Off-line in situ EBSD was used to identify TJs before and after annealing. • Grains with higher SFs have higher misorientation values near TJs after deformation. • Grain boundaries grow from hard grains into soft grains during annealing. • Triple junctions have drag effects on grain boundaries migration

  8. Effect of grain boundaries on the conductivity of high-purity ZrO2---Y2O3 ceramics

    NARCIS (Netherlands)

    Verkerk, M.J.; Middelhuis, B.J.; Burggraaf, A.J.

    1982-01-01

    Grain boundary conductivities are determined by complex impedance measurements (1–106 Hz) on high-purity ceramics prepared by the alkoxide synthesis and on less pure ceramics obtained from a commercial powder. The grain size was varied systematically in the region 0.36–55 μm. The grain boundary cond

  9. Band diagrams and performance of CdTe solar cells with a Sb2Te3 back contact buffer layer

    OpenAIRE

    Songbai Hu; Zhe Zhu; Wei Li; Lianghuan Feng; Lili Wu; Jingquan Zhang; Jingjing Gao

    2011-01-01

    Sb2Te3 thin films were prepared by vacuum co-evaporation and the crystallinity of the films was greatly improved after annealing at 573 K in N2 ambient. Then they were deposited on the CdTe thick films. Band diagrams of the as-deposited and annealed CdTe/Sb2Te3 interfaces were constructed. Consequently, Sb2Te3 was used as a back contact layer for CdTe thin film solar cells and the cell performance was investigated. It was found that the Sb impurities accumulated in the CdTe grain boundaries d...

  10. Transferring CdTe Nanoparticles from Liquid Phase to Polyvinylpyrrolidone Nanofibers by Electrospinning and Detecting Its Photoluminescence Property

    Institute of Scientific and Technical Information of China (English)

    WANG Shu-gang; YANG Qing-biao; BAI Jie; SONG Yan; ZHANG Chao-qun; LI Yao-xian

    2008-01-01

    The major aim of this work was to synthesize thio-stabilized CdTe nanoparticles(NPs) in an aqueous solution,which was then enwrapped with cetyltrimethylammonium bromide(CTAB),and finally transferred to the polyvinylpyrrolidone(PVP) matrix by electrospinning,The PVP nanofibers containing CdTe NPs were characterized by scanning electron microscopy(SEM) and transmission electron microscopy(TEM),to observe the morphology of the nanofibers and the distribution of CdTe NPs,The selective area electronic diffraction(SAED) pattern verified that CdTe NPs were cubic lattice,The photoluminescence(PL) spectrum indicated that CdTe NPs existed in an optical style in PVP nanofibers,Moreover,X-ray photoelectron spectra(XPS) revealed that thiol-stabilized CdTe NPs were enwrapped by CTAB,and PVP acted as a dispersant in the process of electrospinning.

  11. Electronic Theoretical Study of the Interaction between Rare Earth Elements and Impurities at Grain Boundaries in Steel

    Institute of Scientific and Technical Information of China (English)

    刘贵立; 张国英; 李荣德

    2003-01-01

    The model of dislocations was used to construct the model of grain boundary (GB) with pure rare earths, and rare earth elements and impurities. The influence of the interaction between rare earth elements and impurities on the cohesive properties of 5.3° low angle GB of Fe was investigated by the recursion method. The calculated results of environment sensitive embeding energy(EESE) show that the preferential segregation of rare earth elements towards GBs exists. Calculations of bond order integrals (BOI) show that rare earth elements increase the cohesive strength of low angle GB, and impurities such as S, P weaken the intergranular cohesion of the GB. So rare earth element of proper quantity added in steel not only cleanses other harmful impurities off the GBs, but also enhances the intergranular cohesion. This elucidates the action mechanism of rare earth elements in steel from electronic level and offers theoretical evidence for applications of rare earth elements in steels.

  12. The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation.

    Science.gov (United States)

    Aksyonov, D A; Hickel, T; Neugebauer, J; Lipnitskii, A G

    2016-09-28

    The solution, grain boundary (GB) segregation, and co-segregation of carbon and oxygen atoms in α-titanium are studied using density functional theory. For five titanium tilt boundaries, including T1, T2, and C1 twin systems, we determine the GB structure, as well as GB energy and excess volume. The segregation energies and volumes of carbon and oxygen are calculated for 23 inequivalent interstitial voids, while for co-segregation 75 configurations are considered. It is obtained that depending on the type of the segregation void both a positive and a negative segregation process is possible. The physical reasons of segregation are explained in terms of the analysis of the void atomic geometry, excess volume and features of the electronic structure at the Fermi level. Although carbon and oxygen show qualitatively similar properties in α-Ti, several distinctions are observed for their segregation behavior and mutual interactions. PMID:27460043

  13. 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.

  14. The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation

    Science.gov (United States)

    Aksyonov, D. A.; Hickel, T.; Neugebauer, J.; Lipnitskii, A. G.

    2016-09-01

    The solution, grain boundary (GB) segregation, and co-segregation of carbon and oxygen atoms in α-titanium are studied using density functional theory. For five titanium tilt boundaries, including T1, T2, and C1 twin systems, we determine the GB structure, as well as GB energy and excess volume. The segregation energies and volumes of carbon and oxygen are calculated for 23 inequivalent interstitial voids, while for co-segregation 75 configurations are considered. It is obtained that depending on the type of the segregation void both a positive and a negative segregation process is possible. The physical reasons of segregation are explained in terms of the analysis of the void atomic geometry, excess volume and features of the electronic structure at the Fermi level. Although carbon and oxygen show qualitatively similar properties in α-Ti, several distinctions are observed for their segregation behavior and mutual interactions.

  15. Formation of Graphene Grain Boundaries on Cu(100) Surface and a Route Towards Their Elimination in Chemical Vapor Deposition Growth

    Science.gov (United States)

    Yuan, Qinghong; Song, Guangyao; Sun, Deyan; Ding, Feng

    2014-10-01

    Grain boundaries (GBs) in graphene prepared by chemical vapor deposition (CVD) greatly degrade the electrical and mechanical properties of graphene and thus hinder the applications of graphene in electronic devices. The seamless stitching of graphene flakes can avoid GBs, wherein the identical orientation of graphene domain is required. In this letter, the graphene orientation on one of the most used catalyst surface -- Cu(100) surface, is explored by density functional theory (DFT) calculations. Our calculation demonstrates that a zigzag edged hexagonal graphene domain on a Cu(100) surface has two equivalent energetically preferred orientations, which are 30 degree away from each other. Therefore, the fusion of graphene domains on Cu(100) surface during CVD growth will inevitably lead to densely distributed GBs in the synthesized graphene. Aiming to solve this problem, a simple route, that applies external strain to break the symmetry of the Cu(100) surface, was proposed and proved efficient.

  16. Formation of graphene grain boundaries on Cu(100) surface and a route towards their elimination in chemical vapor deposition growth.

    Science.gov (United States)

    Yuan, Qinghong; Song, Guangyao; Sun, Deyan; Ding, Feng

    2014-01-01

    Grain boundaries (GBs) in graphene prepared by chemical vapor deposition (CVD) greatly degrade the electrical and mechanical properties of graphene and thus hinder the applications of graphene in electronic devices. The seamless stitching of graphene flakes can avoid GBs, wherein the identical orientation of graphene domain is required. In this letter, the graphene orientation on one of the most used catalyst surface - Cu(100) surface, is explored by density functional theory (DFT) calculations. Our calculation demonstrates that a zigzag edged hexagonal graphene domain on a Cu(100) surface has two equivalent energetically preferred orientations, which are 30 degree away from each other. Therefore, the fusion of graphene domains on Cu(100) surface during CVD growth will inevitably lead to densely distributed GBs in the synthesized graphene. Aiming to solve this problem, a simple route, that applies external strain to break the symmetry of the Cu(100) surface, was proposed and proved efficient. PMID:25286970

  17. 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.

  18. 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.

  19. Luminescent properties of CdTe quantum dots synthesized using 3-mercaptopropionic acid reduction of tellurium dioxide directly

    OpenAIRE

    Shen, Mao; Jia, Wenping; You, Yujing; Hu, Yan; Li, Fang; Tian, Shidong; Li, Jian; Jin, Yanxian; Han, Deman

    2013-01-01

    A facile one-step synthesis of CdTe quantum dots (QDs) in aqueous solution by atmospheric microwave reactor has been developed using 3-mercaptopropionic acid reduction of TeO2 directly. The obtained CdTe QDs were characterized by ultraviolet–visible spectroscopy, fluorescent spectroscopy, X-ray powder diffraction, multifunctional imaging electron spectrometer (XPS), and high-resolution transmission electron microscopy. Green- to red-emitting CdTe QDs with a maximum photoluminescence quantum y...

  20. First principles study of Bi dopen CdTe thin film solar cells: electronic and optical properties

    OpenAIRE

    Seminóvski Pérez, Yohanna; Palacios Clemente, Pablo; Wahnón Benarroch, Perla

    2011-01-01

    Nowadays, efficiency improvement of solar cells is one of the most important issues in photovoltaic systems and CdTe is one of the most promising thin film photovoltaic materials we can found. CdTe reported efficiencies in solar energy conversion have been as good as that found in polycrystalline Si thin film cell [1], besides CdTe can be easily produced at industrial scale.

  1. High-cycle fatigue of nickel-base superalloy Rene 104 (ME3): Interaction of microstructurally small cracks with grain boundaries of known character

    International Nuclear Information System (INIS)

    High-cycle fatigue (HCF), involving the premature initiation and/or rapid propagation of small cracks to failure due to high-frequency cyclic loading, has been identified as one of the leading causes of turbine engine failures in aircraft. In this work, we consider the feasibility of using grain-boundary engineering to improve the HCF properties of a polycrystalline nickel-base superalloy, Rene 104 (also known as ME3), through systematic modification of the grain-boundary distribution. In particular, we investigate the growth of microstructurally small fatigue cracks at ambient temperature in microstructures with varying proportions of 'special' vs. 'random' boundaries, as defined by coincident-site lattice theory. Specifically, we examine the interaction of propagating small (∼10-900 μm) surface cracks with grain boundaries of known character, with respect both to any deflection in crack trajectory that occurs at or near the boundary, and more importantly to any local changes in crack-growth rates. In addition, finite-element calculations are performed to evaluate the effective driving force and plastic-zone profile for such small-crack propagation, incorporating information from both the local microstructure (from electron backscattering diffraction scans) and the surface crack-path profile

  2. 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

  3. Physical properties of spray deposited CdTe thin films: PEC performance

    Institute of Scientific and Technical Information of China (English)

    V. M. Nikale; S. S. Shinde; C. H. Bhosale; K.Y. Rajpure

    2011-01-01

    p-CdTe thin films were prepared by spray pyrolysis under different ambient conditions and characterized using photoelectrochemical (PEC),X-ray diffraction (XRD),scanning electron microscopy,energy-dispersive analysis by X-ray (EDAX),and optical transmission studies.The different preparative parameters viz solution pH,solution quantity,substrate temperature and solution concentration have been optimized by the PEC technique in order to get good-quality photosensitive material.XRD analysis shows the polycrystalline nature of the film,having cubic structure with strong (111) orientation.Micrographs reveal that grains are uniformly distributed over the surface of the substrate indicating the well-defined growth ofpolycrystalline CdTe thin film.The EDAX study for the sample deposited at optimized preparative parameters shows the nearly stoichiometric Cd:Te ratio.Optical absorption shows the presence of direct transition with band gap energy of 1.5 eV.Deposited films exhibit the highest photocurrent of 2.3 mA,a photovoltage of 462 mV,a 0.48 fill factor and 3.4% efficiency for the optimized preparative parameters.

  4. Surface studies of iridium-alloy grain boundaries associated with weld cracking

    International Nuclear Information System (INIS)

    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

  5. 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 question 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.

  6. Nanoscale grain boundary channels in fracture cement enhance flow in mudrocks

    Science.gov (United States)

    Landry, Christopher J.; Eichhubl, Peter; Prodanović, Maša.; Wilkins, Scott

    2016-05-01

    Hydrocarbon production from mudrock or shale reservoirs typically exceeds estimates based on mudrock laboratory permeability measurements, with the difference attributed to natural fractures. However, natural fractures in these reservoirs are frequently completely cemented and thus assumed not to contribute to flow. We quantify the permeability of nanoscale grain boundary channels with mean apertures of 50-130 nm in otherwise completely cemented natural fractures of the Eagle Ford Formation and estimate their contribution to production. Using scanning electron imaging of grain boundary channel network geometry and a digital rock physics workflow of image reconstruction and direct flow modeling, we estimate cement permeability to be 38-750 nd, higher than reported permeability of Eagle Ford host rock (~2 nd) based on laboratory measurements. Our results suggest that effective fracture-parallel mudrock permeability can exceed laboratory values by upward of 1 order of magnitude in shale reservoirs of high macroscopic cemented fracture volume fraction.

  7. Autonomous Filling of Grain-Boundary Cavities during Creep Loading in Fe-Mo Alloys

    Science.gov (United States)

    Zhang, S.; Fang, H.; Gramsma, M. E.; Kwakernaak, C.; Sloof, W. G.; Tichelaar, F. D.; Kuzmina, M.; Herbig, M.; Raabe, D.; Brück, E.; van der Zwaag, S.; van Dijk, N. H.

    2016-07-01

    We have investigated the autonomous repair of creep damage by site-selective precipitation in a binary Fe-Mo alloy (6.2 wt pct Mo) during constant-stress creep tests at temperatures of 813 K, 823 K, and 838 K (540 °C, 550 °C, and 565 °C). Scanning electron microscopy studies on the morphology of the creep-failed samples reveal irregularly formed deposits that show a close spatial correlation with the creep cavities, indicating the filling of creep cavities at grain boundaries by precipitation of the Fe2Mo Laves phase. Complementary transmission electron microscopy and atom probe tomography have been used to characterize the precipitation mechanism and the segregation at grain boundaries in detail.

  8. Study on Grain Boundary Structure and Corrosion Behavior of Copper Alloys

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The grain boundary structure of Cu alloy was observed and the characteristic of the boundaries was studied,including 70∶30 cupronickel and 7 0∶30 brass. The results show that in the case of the 70∶30 cupronickel thin platelets with nickel and iron e nrichment in it precipitate intergranular so that the alloy was sensitive to sea water corrosion. In the case of 70∶30 brass the situation of grain boundary seg regation of different inclusions made the corrosion resistance of the alloy even worse. All of those were discovered through the corrosion behavior of the two d iff erent copper alloys served in various environments. The experimental methods use d here were, scanning electron microscopy(SEM), transmission electron microscopy(T EM) and energy dispersive of X ray(EDX). The intergranular corrosion morphologie s of those copper alloys served in engineering or exposed to seaw ater for a long term were given.

  9. Phase-field study of grain boundary tracking behavior in crack-seal microstructures

    CERN Document Server

    Ankit, Kumar; Selzer, Michael; Reichardt, Mathias

    2012-01-01

    In order to address the vein-growth problem in geology, a multi-phase-field model is used to capture the dynamics of crystals precipitating from a super-saturated solution. To gain a complete understanding, we investigate the influence of various boundary conditions on crystal growth (free-growth and crack-sealing) that result in formation of vein microstructures. To begin with, we consider the anisotropy in surface energy to simulate crystals (with flat facets and sharp corners) possessing different orientations and study the resulting growth competition to deduce a consistent orientation selection rule in the free-growth regime. Next, from crack-sealing simulations, we co-relate the grain boundary tracking behavior and the relative rates of crack opening and trajectory, initial grain size and wall roughness. Further, we illustrate how these parameters induce the microstructural transition between blocky (crystals growing anisotropically) to fibrous morphology (isotropic) and formation of grain boundaries. T...

  10. 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.

  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

    In situ transmission selctron microscopy is used to study dissolution of liquid single-phase Pb/Bi inclusions attached to grain boundary in an alloy of Al99.29Pb0.65Bi0.06 at temperatures of 343, 370, and 389 °C, respectively.  The initial size of the inclusions was smaller than 60 nm.  Dissoluti...... that grain-boundary diffusion of Pb and Bi is the controlling mechanism. The high value (2.3 eV) of the apparent activation enthalpy of dissolution indicates that the process is likely governed by the large negative enthalpies of solubility of Pb and Bi in Al.  ...

  12. 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.

  13. The influence of temperature and grain boundary volume on the resistivity of nanocrystalline nickel

    Energy Technology Data Exchange (ETDEWEB)

    Darnbrough, J. E., E-mail: J.E.Darnbrough@bristol.ac.uk; Flewitt, P. E. J. [Interface Analysis Centre, School of Physics, University of Bristol, H. H. Wills Physics Laboratory, Tyndall Avenue, Bristol, BS8 1TL (United Kingdom); Roebuck, B. [National Physical Laboratory, Hampton Rd, Teddington, Middlesex, TW11 0LW (United Kingdom)

    2015-11-14

    The thermal stability and modes of recrystallisation of nanocrystalline nickel has been observed through a conduction-based non-destructive test. Resistivity measurements have been utilised to quantify grain boundary volume fraction and microstructure. This observation makes clear the distinction of the factors that contribute to resistivity and demonstrates that these contributions are related to microstructure, either directly or in-directly. In static systems, the contribution of ordered grains and low-order grain boundary atomic arrangements in small grained material has been measured and correlated with resistivity. Measurements of in-situ resistivity conducted at high temperature gives changes with time which are related to grain growth, during heat treatment. This shows that resistivity can be used as a technique for observing the microstructure and grain growth of small grained material.

  14. Diffusion of Hydrogen along the Grain Boundaries in Ni3Al Alloys

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The diffusivity of hydrogen in two Ni3Al alloys (No.1 and No.2)has been measured in the temperature range of 100℃ to 420℃ using an ultrahigh vacuum gaseous permeation technique.The diffusivity data fall into two segments, in which the hydrogen diffusivity adheres to the Arrhenius form, respectively. From the hydrogen diffusivity, it is conjectured that the hydrogen diffusivity reflects the hydrogen transportation along the grain boundaries at lower temperature and the hydrogen transportation in the lattice at higher temperature. The intergranular fracture of L12-type intermetallics induced by hydrogen at relative low temperature results from hydrogen transportation along the grain boundaries and not in the lattice.

  15. Analysis of grain boundary sinks and interstitial diffusion in neutron-irradiated SiC

    OpenAIRE

    Kondo, Sosuke; Katoh, Yutai; Snead, Lance

    2011-01-01

    The widths of the interstitial loop denuded zone (DZ) along grain boundaries were examined for 3C-SiC irradiated at 1010–1380 °C by transmission electron microscopy (TEM) in an effort to obtain the activation energy of interstitial migration. Denuded-zone widths as small as 17 nm were observed below 1130 °C, indicating that a substantial population of “TEM invisible” voids of diameter

  16. Influence of nano-inclusions' grain boundaries on crack propagation modes in materials

    Energy Technology Data Exchange (ETDEWEB)

    Karakasidis, T.E., E-mail: thkarak@uth.gr [Department of Civil Engineering, University of Thessaly, Pedion Areos, 38834 Volos (Greece); Charitidis, C.A. [National Technical University of Athens, School of Chemical Engineering, 9 Heroon Polytechniou st., Zografos, 157 80 Athens (Greece)

    2011-04-15

    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.

  17. Dynamic recrystallization and grain boundary migration in B2 FeAl

    Science.gov (United States)

    Baker, I.; Gaydosh, D. J.

    1987-01-01

    Transmission electron microscopy and optical microscopy were used to examine polycrystalline specimens of the B2-structured alloy FeAl strained under tension to fracture at elevated temperature. Strain-induced grain boundary migration was observed above 900 K and dynamic recrystallization was found at 1000 K and 1100 K. Little evidence of dynamic recovery was evident but some networks were formed at 1100 K.

  18. 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.

  19. Electrochemical and Numerical Studies of Surface, Grain-Boundary and Bulk Copper Diffusion Into Gold

    Science.gov (United States)

    Miller, Eric Todd

    Surface, grain-boundary, and bulk chemical diffusivities of copper into gold were measured by chronoamperometry -potentiometry applied to Cu|CuCl |Au solid state galvanic cells at 300-400^circC. The cells were constructed using a novel vapor deposition technique which is described. The automated data acquisition techniques utilizing unique hardware and custom designed software are also presented. Chronoamperometry and a two electrode limited potential cyclic voltammetry technique were comparatively used to determine cell capacitance and resistance. Both gave similar RC values at lower temperatures but diverged from each other at higher temperatures. Electron hole conductivity of CuCl could not be determined from intercept values in the chronoamperometry Cottrell analysis. The partial molar enthalpy and entropy of mixing copper into gold were determined from Emf vs temperature vs composition measurements of Cu|CuCl |Au-Cu alloy cells. The results support the regular solution model of mixing with interaction energy parameter {bf{cal Q}} = 10kJ. Diffusion coefficients were calculated from the chronoamperometry-potentiometry time/flux/concentration data in two ways: via the Cottrell equation, for an average diffusion coefficient; and via a simplex and finite difference program for the simultaneous determination of surface, grain-boundary, and bulk diffusion coefficients. This program was run on a MASPAR MP-2 massively parallel computer. The surface and grain-boundary diffusivities were numerically determinable in single and polycrystalline cathodes at short diffusion times. Bulk diffusivity was determinable at short and long diffusion times and agreed with previous data. Surface diffusivity was two orders of magnitude larger than the bulk with lower activation energy. Grain -boundary diffusivity was one order of magnitude larger than the bulk with similar activation energy. The Cottrell equation was only valid at very long diffusion times due to the transient interface

  20. Multiple time step molecular dynamics simulation for interaction between dislocations and grain boundaries

    Institute of Scientific and Technical Information of China (English)

    Xiaoyan Li; Wei Yang

    2005-01-01

    A multiple time step algorithm, called reversible reference system propagator algorithm, is introduced for thelong time molecular dynamics simulation. In contrast to the conventional algorithms, the multiple time method has better convergence, stability and efficiency. The method is validated by simulating free relaxation and the hypervelocity impact of nano-clusters. The time efficiency of the multiple time step method enables us to investigate the long time interaction between lattice dislocations and low-angle grain boundaries.

  1. Stress Field of Non-equilibrium Grain Boundaries in Nano-crystalline Metals

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Introducing the stress distribution near grain boundaries to improve the dislocation pileup model for the Hall-Petch (H-P) relation, the continuous distribution of dislocations in the pileup could be solved by means of Tschebysheff polynomials for the Hilbert transformation. An analytical formula of the stress intensity factor for the dislocation pileup is obtained. The reverse H-P relation may be explained by the modified dislocation-pileup-model.

  2. Role of grain boundaries in the conduction of Eu-Ni substituted Y-type hexaferrites

    Science.gov (United States)

    Ali, Irshad; Islam, M. U.; Naeem Ashiq, Muhammad; Asif Iqbal, M.; Khan, Hasan M.; Murtaza, G.

    2014-08-01

    Single phase nanostructured (Eu-Ni) substituted Y-type hexaferrites with nominal composition of Sr2Co2-xNixEuyFe12-yO22 (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.

  3. The effects of grain size and grain boundary characteristics on the thermal conductivity of nanocrystalline diamond

    Science.gov (United States)

    Spiteri, David; Anaya, Julian; Kuball, Martin

    2016-02-01

    Molecular dynamics simulation was used to study the effects of each grain dimension and of grain boundary characteristics on the inter-grain thermal boundary resistance (TBR) and intragrain thermal conductivity of nanocrystalline diamond. The effect of the grain boundaries perpendicular to the heat flow was studied using a multiple slab configuration, which greatly reduced the artifacts associated with the heat source/sink. The TBR between the slabs was found to be more sensitive to the atomic arrangement at the boundary than to the tilt angle between the slabs. When the atomic arrangement at the interface was altered from the minimum energy configuration, the TBR increased by a factor of three, suggesting that a sub-optimal interface quality between the grains could play a large role in reducing the thermal conductivity of nanocrystalline diamond. The thermal conductivity between the boundaries was found to be similar to the bulk value, even when the boundaries were only 25 nm apart. The effect of grain boundaries parallel to the heat flow was found to have a large dependence on the microstructural details. Parallel boundaries which were 2 nm apart reduced the thermal conductivity of defect-free diamond by between one third and a factor of ten.

  4. Superplastic Constitutive Equation Including Percentage of High-Angle Grain Boundaries as a Microstructural Parameter

    Science.gov (United States)

    Wang, K.; Liu, F. C.; Xue, P.; Wang, D.; Xiao, B. L.; Ma, Z. Y.

    2016-01-01

    Fifteen Al-Mg-Sc samples with subgrain/grain sizes in the range of 1.8 to 4.9 μm were prepared through the processing methods of friction stir processing (FSP), equal-channel-angular pressing (ECAP), rolling, annealing, and combinations of the above. The percentages of high-angle grain boundaries (HAGBs) of these fine-grained alloys were distributed from 39 to 97 pct. The samples processed through FSP had a higher percentage of HAGBs compared to other samples. Superplasticity was achieved in all fifteen samples, but the FSP samples exhibited better superplasticity than other samples because their fine equiaxed grains, which were mostly surrounded by HAGBs, were conducive to the occurrence of grain boundary sliding (GBS) during superplastic deformation. The dominant deformation mechanism was the same for all fifteen samples, i.e., GBS controlled by grain boundary diffusion. However, the subgrains were the GBS units for the rolled or ECAP samples, which contained high percentages of unrecrystallized grains, whereas the fine grains were the GBS units for the FSP samples. Superplastic data analysis revealed that the dimensionless A in the classical constitutive equation for superplasticity of fine-grained Al alloys was not a constant, but increased with an increase in the percentage of HAGBs, demonstrating that the enhanced superplastic deformation kinetics can be ascribed to the high percentage of HAGBs. A modified superplastic constitutive equation with the percentage of HAGBs as a new microstructural parameter was established.

  5. Challenges of Engineering Grain Boundaries in Boron-Based Armor Ceramics

    Science.gov (United States)

    Coleman, Shawn P.; Hernandez-Rivera, Efrain; Behler, Kristopher D.; Synowczynski-Dunn, Jennifer; Tschopp, Mark A.

    2016-06-01

    Boron-based ceramics are appealing for lightweight applications in both vehicle and personnel protection, stemming from their combination of high hardness, high elastic modulus, and low density as compared to other ceramics and metal alloys. However, the performance of these ceramics and ceramic composites is lacking because of their inherent low fracture toughness and reduced strength under high-velocity threats. The objective of the present article is to briefly discuss both the challenges and the state of the art in experimental and computational approaches for engineering grain boundaries in boron-based armor ceramics, focusing mainly on boron carbide (B4C) and boron suboxide (B6O). The experimental challenges involve processing these ceramics at full density while trying to promote microstructure features such as intergranular films to improve toughness during shock. Many of the computational challenges for boron-based ceramics stem from their complex crystal structure which has hitherto complicated the exploration of grain boundaries and interfaces. However, bridging the gaps between experimental and computational studies at multiple scales to engineer grain boundaries in these boron-based ceramics may hold the key to maturing these material systems for lightweight defense applications.

  6. The role of grain boundaries in the storage and transport of noble gases in the mantle

    Science.gov (United States)

    Burnard, Pete G.; Demouchy, Sylvie; Delon, Rémi; Arnaud, Nicolas O.; Marrocchi, Yves; Cordier, Patrick; Addad, Ahmed

    2015-11-01

    Mantle noble gases record important and ancient isotopic heterogeneities, which fundamentally influence our understanding of mantle geodynamics, yet these heterogeneities are difficult to fully interpret without understanding the basic mechanisms of noble gas storage and transport in mantle minerals. A series of annealing experiments that mimic mantle conditions (i.e. sub-solidus with natural, polycrystalline, texturally equilibrated olivines at low noble gas partial pressures) show that intergranular interfaces (grain boundaries) are major hosts for noble gases in the mantle, and that interfaces can dramatically fractionate noble gases from their radio-parents (U + Th and K). Therefore, noble gas isotopic heterogeneities in the mantle could result from grain size variations. Fine-grained lithologies (mylonites and ultramylonites, for example) with more grain boundaries will have lower U/3He ratios (compared to a coarse grained equivalent), which, over time, will preserve higher 3He/4He ratios. As predicted by theory of points defect diffusivity, these results show that noble gas diffusion along interfaces is different from those in the grain lattice itself at low temperatures. However, for grain size relevant of the Earth's mantle, the resulting effective correlated activation energies (Ea) and pre-exponential factors (Do /a2) produce similar diffusivities at mantle temperatures for interface- and lattice-hosted helium. Therefore, grain boundaries do not significantly affect helium transport at mantle conditions and length scales.

  7. A broken-bond model for grain boundaries in face-centered cubic metals

    Energy Technology Data Exchange (ETDEWEB)

    Wolf, D. (Materials Science Division, Argonne National Laboratory, Argonne, IL (USA))

    1990-10-01

    The interrelation between the number of nearest-neighbor atomic bonds broken upon formation of a grain boundary in an fcc metal and the related zero-temperature boundary energy is investigated by atomistic simulation. Using both a Lennard--Jones and an embedded-atom-method potential, the structures and energies of symmetrical and asymmetrical tilt and twist boundaries are determined. As in free surfaces, a practically linear relationship between the nearest-neighbor miscoordination per unit area of the grain boundary and the related interface energy is obtained. The so-called random-boundary model, in which the interactions across the interface are assumed to be entirely randomized, is shown to provide a basis for understanding the role of broken bonds in both high-angle grain boundaries and free surfaces, thus naturally permitting the analysis of ideal cleavage-fracture energies. A detailed study of low-angle boundaries shows that only the dislocation cores---but not their strain fields---give rise to broken bonds. The complementarity between the dislocation model of Read and Shockley for low-angle boundaries and a broken-bond model for high-angle boundaries is thus elucidated.

  8. Grain boundary self-diffusion of 51Cr in Fe-Cr-Ni alloys

    International Nuclear Information System (INIS)

    The grain boundary self-diffusion characteristics P=α.δ.Dg (α is the segregation factor, δ is the grain boundary width and Dg is the grain boundary diffusion coefficient) of 51Cr were measured in the two alloys Fe-18 Cr-12 Ni and Fe-21 Cr-31 Ni. Experiments were performed in the temperature range from 973 to 1223 K using the sectioning method. In the frames of experimental errors there was found no significant difference between the results for both alloys. The temperature dependence of the triple product P for both materials can be thus described by the Arrhenius-type equation P(Cr)=(1.17+2.1-0.75).10-10.exp {-(234±19)/RT} m3/s. Within the errors, P values obtained in this paper are identical with those obtained in previous work for diffusion of 59Fe and 63Ni in the same materials. For the diffusion of all three basic constituents in both alloys the following equation is proposed P (Fe, Ni, Cr)=(6.7+9.9-4.0).10-12.exp {-(207±17)/RT} m3/s. (orig.)

  9. A Tool for Local Thickness Determination and Grain Boundary Characterization by CTEM and HRTEM Techniques.

    Science.gov (United States)

    Kiss, Ákos K; Rauch, Edgar F; Pécz, Béla; Szívós, János; Lábár, János L

    2015-04-01

    A new approach for measurement of local thickness and characterization of grain boundaries is presented. The method is embodied in a software tool that helps to find and set sample orientations useful for high-resolution transmission electron microscopic (HRTEM) examination of grain boundaries in polycrystalline thin films. The novelty is the simultaneous treatment of the two neighboring grains and orienting both grains and the boundary plane simultaneously. The same metric matrix-based formalism is used for all crystal systems. Input into the software tool includes orientation data for the grains in question, which is determined automatically for a large number of grains by the commercial ASTAR program. Grain boundaries suitable for HRTEM examination are automatically identified by our software tool. Individual boundaries are selected manually for detailed HRTEM examination from the automatically identified set. Goniometer settings needed to observe the selected boundary in HRTEM are advised by the software. Operation is demonstrated on examples from cubic and hexagonal crystal systems. PMID:25801740

  10. NON-EQUILIBRIUM SOLUTE SEGREGATION TO AUSTENITIC GRAIN BOUNDARY IN FERRUM-NICKLE ALLOY

    Institute of Scientific and Technical Information of China (English)

    P. Wu; D.Y. Yu; X.L. He

    2001-01-01

    The development of non-equilibrium segregation of boron at grain boundaries in Fe-40%Ni alloy during continuous cooling process was experimentally observed with boronParticle Tracking Autoradiography (PTA) and Transmission Electron Microscopy(TEM). The samples with 10ppm boron were cooled at 2℃/s to 1040, 980, 920,860, 780 and 640℃ respectively after pre-heat treatment of 1150℃ for 15min witha Gleeble-1500 heat simulating machine, then water quenched to room temperature.The width of segregation layer and boron depletion zone, rich factor and other pc-rameters were measured by a special image analysis system. The experimental resultsof PTA show that the grain boundary segregation of boron during cooling process is adynamic process and the development of the non-equilibrium segregation experiencesthree stages: first increases rapidly from 1150 to 1040℃, then gently from 1040 to860℃, and rapidly again from 860℃ to 640℃. The width of boron depletion zoneincreases from about 11μm at 1040℃ to 26μm at 640℃. TEM observation showsthat boron precipitates exist at grain boundaries when the samples are cooled to below860℃. The experimental phenomena are briefly discussed.

  11. Grain boundary diffusion of Fe in ultrafine-grained nanocluster-strengthened ferritic steel

    International Nuclear Information System (INIS)

    Grain boundary diffusion of Fe in nanocluster-strengthened ferritic steel (Fe-14Cr-3W-0.4Ti-0.25Y2O3 in wt.%) has been investigated. The steel was produced by mechanical alloying followed by hot extrusion. The final grain size was ∼200 nm. The diffusivity of Fe was measured within the temperature range 423-820 K. The grain boundary penetration at lower temperatures revealed a specific time dependence, which indicates a residual interconnected porosity in the ferritic steel. In order to quantify the percolating porosity, conventional radiotracer (59Fe) diffusion measurements were combined with a study of room temperature penetration of liquid 110mAg solution to distinguish between solid-state diffusion along boundaries and penetration along the surface of interconnected cavities. The presence of porosity affected the diffusion process, introducing a hierarchy of internal interfaces. The grain boundary diffusion coefficient and the diffusivity along internal surfaces were determined in the so-called type C-C, C-B and B-B kinetic regimes of interface diffusion in a hierarchical microstructure. Using the residual activity method and a 65Zn tracer, the volume fraction of the percolating porosity was estimated to be 0.6%.

  12. Coupled grain boundary motion in aluminium: the effect of structural multiplicity.

    Science.gov (United States)

    Cheng, Kuiyu; Zhang, Liang; Lu, Cheng; Tieu, Kiet

    2016-01-01

    The shear-induced coupled grain boundary motion plays an important role in the deformation of nanocrystalline (NC) materials. It has been known that the atomic structure of the grain boundary (GB) is not necessarily unique for a given set of misorientation and inclination of the boundary plane. However, the effect of the structural multiplicity of the GB on its coupled motion has not been reported. In the present study we investigated the structural multiplicity of the symmetric tilt Σ5(310) boundary in aluminium and its influence on the GB behaviour at a temperature range of 300 K-600 K using molecular dynamic simulations. Two starting atomic configurations were adopted in the simulations which resulted in three different GB structures at different temperatures. Under the applied shear deformation each GB structure exhibited its unique GB behaviour. A dual GB behaviour, namely the transformation of one GB behaviour to another during deformation, was observed for the second starting configuration at a temperature of 500 K. The atomistic mechanisms responsible for these behaviour were analysed in detail. The result of this study implicates a strong relationship between GB structures and their behaviour, and provides a further information of the grain boundary mediated plasticity in nanocrystalline materials. PMID:27140343

  13. Spatially Resolved Mapping of Electrical Conductivity around Individual Domain (Grain) Boundaries in Graphene

    Energy Technology Data Exchange (ETDEWEB)

    Li, An-Ping [ORNL; Clark, Kendal W [ORNL; Zhang, Xiaoguang [ORNL; Vlassiouk, Ivan V [ORNL; He, Guowei [Carnegie Mellon University (CMU); Feenstra, Randall [Carnegie Mellon University (CMU)

    2013-01-01

    Graphene films can now be produced on the scale of up to meters. However, all large-scale graphene films contain topological defects that can significantly affect the characteristic transport behaviors of graphene. Here, we spatially map the structures and electronic transport near specific domain and grain boundaries in graphene, and evaluate effects of different types of defect on the electronic conductivity in epitaxial graphene grown on SiC and CVD graphene on Cu subsequently transferred to a SiO2 substrate. We use a combined approach with a multi-probe scanning tunneling potentiometry to investigate both structures and transport at individual grain boundaries and domain boundaries that are defined by coalesced grains, surface steps, and changes in layer thickness. It is found that the substrate step on SiC presents a significant potential barrier for electron transport of epitaxial graphene due to the reduced charge transport from the substrate at the step edges, monolayer-bilayer boundaries exhibit a high resistivity that can change depending on directions of the current across the boundary, and the resistivity of grain boundaries changes with the transition width of the disordered region between two adjacent grains in graphene. The detailed understanding of graphene defects will provide the feedback for controlled engineering of defects in large-scale graphene films.

  14. Grain boundary network control and its effect on intergranular corrosion resistance of Alloy 690

    Energy Technology Data Exchange (ETDEWEB)

    Shuang Xia; Hui Li; Chang Liang Hu; Ting Guang Lui; Bang Xin Zhou; Wen Jue Chen [Institute of Materials, Shanghai University, P.O. Box 269, 149 Yanchang Road (China)

    2011-07-01

    Grain boundary engineering was carried out in Alloy 690 tube sample and its effect on the intergranular corrosion resistance was investigated. Through small amount of deformation by cold drawing and short time annealing at high temperature, the proportion of low {Sigma} coincidence site lattice (CSL) grain boundaries of the Alloy 690 tube sample can be enhanced to about 75% which mainly were of {Sigma}3{sup n} (n = 1, 2, 3...) type. In this case, the grain boundary network (GBN) was featured by the formation of large grain-clusters produced by multiple twinning during recrystallization. All of the grains inside this kind of cluster had {Sigma}3{sup n} mutual mis-orientations, and hence all the boundaries inside the cluster were of {Sigma}3{sup n} type and form many interconnected {Sigma}3{sup n} type triple junctions. The weight losses due to grain dropping during intergranular corrosion for the samples with the modified GBN were much less than that with conventional microstructure. Based on the characterization by scanning electron microscope (SEM) and electron backscatter diffraction (EBSD) technique, it was shown that the large grain-cluster microstructure played a key role in enhancing the intergranular corrosion resistance: 1) the large grain-cluster can arrest the penetration of intergranular corrosion; 2) the large grain-cluster can protect the under layer microstructure. (authors)

  15. Formation of Highly Misoriented Fragments at Hot Band Grain Boundaries During Cold Rolling of Interstitial-Free Steel

    Science.gov (United States)

    Afrin, Nasima; Quadir, Md. Zakaria; Ferry, Michael

    2015-07-01

    The deformation heterogeneities that form in the vicinity of prior hot band grain boundaries in a 75 pct cold-rolled interstitial-free steel have been investigated by 3D electron backscatter diffraction. Grain boundary-affected regions occupy a large fraction of the overall material volume. The coexistence of several features, such as steep orientation gradients up to 5 deg/ μm, high-angle boundary networks, and thin, elongated grain boundary fragments, has confirmed the highly complex nature of these regions. Most notably, these thin boundary fragments were found to be significantly misoriented from any of the deformed grains immediately adjacent to the boundary. Overall, grain boundary regions adopt the so-called `deformation banding' mode of deformations on both the micro ( e.g., steep gradients)- and nano ( e.g., thin fragments)-length scales. Grain boundary structures comprise the essential features to act as preferred sites for recrystallization. The discovery of numerous thin grain boundary fragments in the deformation microstructure provides a plausible explanation for the origin of recrystallized grains with orientations other than those found within the adjoining deformed grains in the vicinity of grain boundaries; this phenomenon has been commonly observed in texture data for many years but remained unexplained.

  16. Dislocation Content Measured Via 3D HR-EBSD Near a Grain Boundary in an AlCu Oligocrystal

    Science.gov (United States)

    Ruggles, Timothy; Hochhalter, Jacob; Homer, Eric

    2016-01-01

    Interactions between dislocations and grain boundaries are poorly understood and crucial to mesoscale plasticity modeling. Much of our understanding of dislocation-grain boundary interaction comes from atomistic simulations and TEM studies, both of which are extremely limited in scale. High angular resolution EBSD-based continuum dislocation microscopy provides a way of measuring dislocation activity at length scales and accuracies relevant to crystal plasticity, but it is limited as a two-dimensional technique, meaning the character of the grain boundary and the complete dislocation activity is difficult to recover. However, the commercialization of plasma FIB dual-beam microscopes have made 3D EBSD studies all the more feasible. The objective of this work is to apply high angular resolution cross correlation EBSD to a 3D EBSD data set collected by serial sectioning in a FIB to characterize dislocation interaction with a grain boundary. Three dimensional high angular resolution cross correlation EBSD analysis was applied to an AlCu oligocrystal to measure dislocation densities around a grain boundary. Distortion derivatives associated with the plasma FIB serial sectioning were higher than expected, possibly due to geometric uncertainty between layers. Future work will focus on mitigating the geometric uncertainty and examining more regions of interest along the grain boundary to glean information on dislocation-grain boundary interaction.

  17. Thermodynamic properties of defects in CdTe as derived by diffusion experiments

    CERN Document Server

    Wagner, F; Kronenberg, J; Wichert, Th; Grill, R; Belas, E

    2007-01-01

    The shape of Ag profiles obtained in CdTe after 111Ag implantation and subsequent annealing strongly depends on the external conditions during the annealing procedure, yielding quite different types of diffusion profiles. By simulating these data quantitative information on different thermodynamical parameters is obtained. At the temperature of 828 K, it turns out that the experimental Ag profiles reflect the distribution of the intrinsic defects after the diffusion anneal. In this way, information on the diffusivity of the intrinsic defects, Cd interstitial and Cd vacancy, is obtained whereas for the Ag impurity only limiting values regarding ionization energy, the diffusivity of interstitially incorporated and the thermal stability of substitutionally incorporated Ag are obtained.

  18. Optical properties of down-shifting barium borate glass for CdTe solar cells

    Science.gov (United States)

    Loos, Sebastian; Steudel, Franziska; Ahrens, Bernd; Schweizer, Stefan

    2015-03-01

    CdTe thin film solar cells have a poor response in the ultraviolet and blue spectral range, mainly due to absorption and thermalization losses in the CdS buffer layer. To overcome this efficiency drop in the short wavelength range trivalent rare-earth doped barium borate glass is investigated for its potential as frequency down-shifting cover glass on top of the cell. The glass is doped with either Tb3+ or Eu3+ up to a level of 2.5 at.% leading to strong absorption in the ultraviolet/blue spectral range. Tb3+ shows intense emission bands in the green spectral range while Eu3+ emits in the orange/red spectral range. Based on rare-earth absorption and luminescence quantum efficiency the possible gain in short-circuit current density is calculated.

  19. The preferred-site tendency of alloying element Nb in Fe γ phase and its effect on grain boundary cohesion

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Sagaert,L.P.,Olson,G.B.,Ellis,D.E.,Chemical embrittlement of Fe grain boundaries P and the P-Mo couple,Philophical Magazine B,1998,77: 871-889.[15]Wu,R.,Freeman,A.J.,Olson,G.B.,Nature of phosphorus embrittlement of the Fe Σ3[110](111) grain boundary,Phys.Rev.B,1994,50: 75-81.[16]Zhong,L.,Wu,R.,Freeman,A.J.et al.,Effect of Mn additions on the P embrittlement of the Fe grain boundary,Phys.Rev.B,1997,55: 11133-11137.[17]Wu,R.,Freeman,A.J.,Olson,G.B.,Effect of carbon on Fe-grain-boundary cohesion: First-principles determination,Phys.Rev.B,1996,53: 7504-7509.[18]Wang,F.,Wang,C.,The effect of zirconium on the electronic structure of grain boundaries in Ni3Al,J.Phys.: Condens.Matter.,1997,9: 4499-4507.[19]Wang,F.,Wang,C.,Yang,J.,The effect of boron on the electronic structure of grain boundaries in Ni3Al,J.Phys.: Condens.Matter.,1996,8: 5527-5534.[20]Wang,F.,Wang,C.,First-principles investigation of hydrogen embrittlement in polycrystalline Ni3Al,Phy.Rev.B,1998,57: 289-295.[21]Wang,F.,Shang,J.X.,Li,J.M.et al.,The effect of boron and hydrogen on the embrittlement in polycrystalline Ni3Al,Intermetallics,2000,8: 589-593.[22]Ellis,D.E.,Painter,G.S.,Discrete variational method for the energy-band problem with general crystal potentials,Phys.Rev.B,1970,2: 2887-2898.[23]Guenzburger,D.,Ellis,D.E.,Magnetism of Fe impurities in alkaline-earth metals and Al,Phys.Rev.B,1992,45: 285-294.[24]Ellis,D.E.,Benesh,G.A.,Byrom,E.,Molecular cluster studies of binary alloys: LiAl,Phys.Rev.B,1977,16: 3308-3313.[25]Delley,B.,Ellis,D.E.,Efficient and accurate expansion methods for molecules in local density models,J.Chem.Phys.,1982,76: 1949-1960.[26]Delley,B.,Ellis,D.E.,Freeman,A.J.et al.,Binding energy and electronic structure of small copper particles,Phys.Rev.B,1983,27: 2132-2144.[27]Barth,U.V.,Hedin,L.,A local exchange-correlation potential for the spin polarized case: I,J.Phys.C,1972,5: 1629-164.[28]Delley,B.,Analytic energy derivatives in the

  20. Predoping effects of boron and phosphorous on arsenic diffusion along grain boundaries in polycrystalline silicon investigated by atom probe tomography

    Science.gov (United States)

    Takamizawa, Hisashi; Shimizu, Yasuo; Inoue, Koji; Nozawa, Yasuko; Toyama, Takeshi; Yano, Fumiko; Inoue, Masao; Nishida, Akio; Nagai, Yasuyoshi

    2016-10-01

    The effect of P or B predoping on As diffusion in polycrystalline Si was investigated by atom probe tomography. In all samples, a high concentration of As was found at grain boundaries, indicating that such boundaries are the main diffusion path. However, As grain-boundary diffusion was suppressed in the B-doped sample and enhanced in the P-doped sample. In a sample codoped with both P and B, As diffusion was somewhat enhanced, indicating competition between the effects of the two dopants. The results suggest that As grain-boundary diffusion can be controlled by varying the local concentration of P or B.

  1. High thermoelectric performance of niobium-doped strontium titanate bulk material affected by all-scale grain boundary and inclusions

    International Nuclear Information System (INIS)

    The large thermal conductivity of SrTiO3 bulk material limits its potential application for high-temperature thermoelectricity. The effects of all-scale grain boundaries and inclusions on the thermoelectric performance of Nb-doped bulk SrTiO3 materials are investigated in this study. Nano- to microscale grain boundaries and inclusions reduce the thermal conductivity by 30%. As a result, the ZT value is enhanced 2.6 times by a combination of all-sized crystals, energy filtering effect, multilevel scattering behaviors of nano/microscale grain boundaries and inclusions

  2. 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)

    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

  3. Effects of high-temperature annealing on ultra-thin CdTe solar cells

    International Nuclear Information System (INIS)

    High-temperature annealing (HTA), a process step prior to vapor cadmium chloride (VCC) treatment, has been found to be useful for improving the crystallinity of CdTe films and the efficiency of ultra-thin CdTe solar cells. Scanning electron microscopy, optical absorption, photoluminescence measurements and analyses on photoluminescence results using spectral deconvolution reveal that the additional HTA step produces substantial grain growth and reduces grain boundary defects. It also reduces excessive sulfur diffusion across the junction that can occur during the VCC treatment. The HTA step helps to produce pinhole-free CdTe films and reduce electrical shorts in ultra-thin CdTe solar cells. An efficiency of about 11.6% has been demonstrated for ultra-thin CdS/CdTe solar cells processed with HTA step.

  4. Effects of high-temperature annealing on ultra-thin CdTe solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Xia Wei; Lin Hao; Wu, Hsiang N.; Tang, Ching W., E-mail: chtang@che.rochester.edu

    2011-10-31

    High-temperature annealing (HTA), a process step prior to vapor cadmium chloride (VCC) treatment, has been found to be useful for improving the crystallinity of CdTe films and the efficiency of ultra-thin CdTe solar cells. Scanning electron microscopy, optical absorption, photoluminescence measurements and analyses on photoluminescence results using spectral deconvolution reveal that the additional HTA step produces substantial grain growth and reduces grain boundary defects. It also reduces excessive sulfur diffusion across the junction that can occur during the VCC treatment. The HTA step helps to produce pinhole-free CdTe films and reduce electrical shorts in ultra-thin CdTe solar cells. An efficiency of about 11.6% has been demonstrated for ultra-thin CdS/CdTe solar cells processed with HTA step.

  5. 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

  6. Research into the electrical property variation of undoped CdTe and ZnTe crystals grown under Te-rich conditions

    International Nuclear Information System (INIS)

    Highlights: • Conductivity type and resistivity of undoped Te-rich ZnTe and CdTe are different. • Tei and VZn as the dominant defects account for the p-type low resistivity ZnTe. • TeCd 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 (Tei) and Zinc vacancies (VZn) 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 (TeCd) 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 Tei or VZn. 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 VZn or close Frenkel pair VZn–Zni

  7. Effects on Moisture on CdTe Cell I-V Characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Olsen, L. C.; Kundu, S.; Englehard, M.; Asher, S. E.; Perkins, C.

    2006-01-01

    This paper focuses on the effect of water on CdTe solar cells provided by Dr. Sampath's group at Colorado State University, that have not been encapsulated.. Bare cells were subjected to damp heat conditions defined by 60 degC and 90% Relative Humidity (RH). Current voltage characteristics were acquired periodically over a thousand hour period. Bare, unencapsulated CdTe cells appear to exhibit changes in current collection and current loss mechanisms as well as degradation of contact interfaces as a result of damp heat. XPS analyses have been conducted in an effort to identify effects of moisture ingress. The XPS studies indicate that one possible effect of moisture on CdTe cells is to convert the CdO at grain boundaries to Cd(OH){sub 2}. Since it is generally assumed that CdO acts as an effective electron reflector on CdTe grain boundaries, formation of the hydroxide could explain the degradation of current voltage characteristics of CdTe cells subjected to damp heat.

  8. A Comparative Study on the Optical Properties of Multilayer CdSe / CdTe Thin Film with Single Layer CdTe and CdSe Films

    OpenAIRE

    M. Melvin David Kumar; Suganthi Devadason

    2013-01-01

    CdTe and CdSe single layer thin films and CdSe / CdTe multilayer (ML) thin film were prepared by using physical vapour deposition method. Optical properties of CdSe / CdTe multilayer thin film shows different behavior due to type II band structure alignment. Energy band gap value of CdSe / CdTe ML thin film is shifted to higher value than that of single layer CdTe film. This is due to decrease in crystallite size to dimension smaller than the Bohr exciton radius of CdTe (14 nm). Crystallite ...

  9. Evidence for Grain Boundary Transport from Impedance Spectroscopy of Gabbro at 1-2 GPa up to 890℃

    Institute of Scientific and Technical Information of China (English)

    白利平; 杜建国; 刘巍; 郭捷; 周文戈

    2003-01-01

    Impedance spectra of gabbro were measured at 1-2 GPa and up to 890℃ with applied frequency of 12 to 105 Hz.At temperatures below 680℃ ,only one impedance arc corresponding to the grain interior conduction process occurs.Owing to the grain boundary transport with increasing temperature,the impurities occur at the grain boundaries,resulting in the second arc corresponding to the grain boundary conduction process over the frequency range of 12 to 103Hz above 680℃,and the resistivities of the grain interior and the grain boundary conduction mechanisms add in series.The total conductivity of this rock is dominated by the grain interior conductivity and the impurities have no significant effect on the total electrical conductivities.

  10. Grain boundary precipitation treatment for improving high temperature low cycle fatigue strength of SSS113M for VHTR

    International Nuclear Information System (INIS)

    Grain boundary precipitation treatment was studied for the purpose of improving high temperature low cycle fatigue strength of a Ni-23% Cr-18% W alloy. SSS113M which had been developed as an intermediate heat exchanger material of VHTR and recognized as the best alloy in the national research project concerning nuclear steelmaking in Japan. Conventional single solid solution treatment of 13000C x 1h W.Q. does not cause any massive grain boundary precipitation in SSS113M, but additional heat treatment of 12500C x 1h W.Q. causes discontinuous grain boundary precipitation of α.W phase. This grain boundary precipitation treatment results in two- to fivefold increase of low cycle fatigue strength at 8000C as well as slightly higher creep and stress rupture strength at 10000C

  11. 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.

  12. Preparation of high-quality HTS rings for application in the magnetic bearing of cryotanks and pinning in grain boundaries

    Science.gov (United States)

    Bringmann, B.; Walter, H.; Jooss, Ch.; Leenders, A.; Freyhardt, H. C.

    2002-08-01

    Seeded melt growth of YBCO high-temperature superconductors is one of the most promising preparation techniques to obtain high-quality HTS tiles for application, e.g. in magnetic bearings. Semi-finished HTSL products of complex shapes have to be developed by different seeding and multi-seeding techniques. To obtain large hollow cylinders designed for application in the magnetic bearing of a cryotank a modified multi-seeded melt growth (MSMG) process was employed. This cryotank will be mounted for testing in a vehicle of a major German car manufacturer. The MSMG process introduces grain boundaries into the HTS tiles. For transport current investigations of [0 0 1]-tilt grain boundaries in melt textured YBCO a series of MSMG bicrystals have been prepared. They exhibit a dependence of the critical current density on misorientation angle which is much weaker than the one observed in thin-film bicrystals. The bulk samples have dimensions larger than the magnetic penetration depth along the grain boundary. Thus, flux pinning has to be taken into account. Different contributions to the longitudinal pinning force have to be considered: vortices at grain boundaries can be pinned by magnetic interaction with Abrikosov vortices in the banks, by defects in the grain boundary itself or by defects which are located next to the grain boundary.

  13. 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.

  14. 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

  15. Lithium-doping inverts the nanoscale electric field at the grain boundaries in Cu2ZnSn(S,Se)4 and increases photovoltaic efficiency.

    Science.gov (United States)

    Xin, H; Vorpahl, S M; Collord, A D; Braly, I L; Uhl, A R; Krueger, B W; Ginger, D S; Hillhouse, H W

    2015-10-01

    Passive grain boundaries (GBs) are essential for polycrystalline solar cells to reach high efficiency. However, the GBs in Cu2ZnSn(S,Se)4 have less favorable defect chemistry compared to CuInGaSe2. Here, using scanning probe microscopy we show that lithium doping of Cu2ZnSn(S,Se)4 changes the polarity of the electric field at the GB such that minority carrier electrons are repelled from the GB. Solar cells with lithium-doping show improved performance and yield a new efficiency record of 11.8% for hydrazine-free solution-processed Cu2ZnSn(S,Se)4. We propose that lithium competes for copper vacancies (forming benign isoelectronic LiCu defects) decreasing the concentration of ZnCu donors and competes for zinc vacancies (forming a LiZn acceptor that is likely shallower than CuZn). Both phenomena may explain the order of magnitude increase in conductivity. Further, the effects of lithium doping reported here establish that extrinsic species are able to alter the nanoscale electric fields near the GBs in Cu2ZnSn(S,Se)4. This will be essential for this low-cost Earth abundant element semiconductor to achieve efficiencies that compete with CuInGaSe2 and CdTe. PMID:26302694

  16. 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.

  17. Stress induced grain boundaries in thin Co layer deposited on Au and Cu

    Science.gov (United States)

    Zientarski, Tomasz; Chocyk, Dariusz

    2016-10-01

    In this work, the structure and stress evolution in Co/Au and Co/Cu two-layer systems during deposition were studied. The growth of this system is evaluated by employing molecular dynamic simulations with potentials based on the embedded atom method theory. We used the kinematical scattering theory and the Ackland-Jones bond-angle method to the structural characterisation of deposited layers. In both systems, only compressive stress is observed during the deposition process and process relaxation of stress is visible. In Co/Au systems, creation of grains and grain boundaries is observed.

  18. Microstructural evolution adjacent to grain boundaries under cascade damage conditions and helium production

    DEFF Research Database (Denmark)

    Trinkaus, H.; Singh, B.N.; Victoria, M.

    1996-01-01

    be absorbed by extended sinks such as dislocations and grain boundaries (GBs). The loss of SIAs by this process causes a vacancy supersaturation representing an efficient driving force for void swelling, in particular in regions adjacent to GBs. Enhanced swelling in regions adjacent to GBs has been observed...... in several metals subject to irradiation by both fast fission neutrons and 600 MeV protons. In the latter case, however, the width of the region of enhanced swelling is smaller and the amount of swelling is significantly lower than in the former case. Recently, enhanced swelling near GBs as induced...

  19. Analysis of Grain Boundary Character in a Fine-Grained Nickel-Based Superalloy 718

    Science.gov (United States)

    Araujo, L. S.; dos Santos, D. S.; Godet, S.; Dille, J.; Pinto, A. L.; de Almeida, L. H.

    2014-11-01

    In the current work, sheets of superalloy 718 were processed via thermomechanical route by hot and cold rolling, followed by annealing below the δ phase solvus temperature and precipitation hardening to optimum strength. Grain boundary character distribution throughout the processing was mapped via EBSD and its evolution discussed. The results show that it is possible to process the alloy to a fine grain size obtaining concomitantly a considerably high proportion of special boundaries Σ3, Σ9, and Σ27. The precipitation of δ phase presented a strong grain refining role, without significantly impairing the twinning mechanism and, consequently, the Σ3, Σ9, and Σ27 boundary formations.

  20. The influence of grain boundary internal stress on permeability: temperature curve for Mn-Zn ferrites

    International Nuclear Information System (INIS)

    The oxygen partial pressure (PO2) utilized in homogenization or cooling stage of sintering process has been observed to significantly influence the initial permeability-temperature (μi-T) characteristics of the materials. Higher oxygen partial pressure (PO2) during homogenization period lowers the μi-value without shifting the secondary maximum peak (Tsmp). However, higher PO2 (0.1%) during cooling period shifts the Tsmp toward lower-temperature regime. This phenomenon is accounted for by the induction of compressive stress onto the ferrite grains, which in turn, is due to preferential oxidation along grain boundaries

  1. Solid on solid model for an interface crossing a grain boundary

    Energy Technology Data Exchange (ETDEWEB)

    Abraham, D B [Rudolf Peierls Centre for Theoretical Physics, University of Oxford, Oxford OX1 3NP (United Kingdom); Mustonen, Ville [Rudolf Peierls Centre for Theoretical Physics, University of Oxford, Oxford OX1 3NP (United Kingdom); Wood, A J [Laboratory of Computational Engineering, Helsinki University of Technology, PO Box 9203, FIN-02015 (Finland)

    2004-06-18

    Recent work has demonstrated a new structural transition occurring at an internal defect in a two-dimensional Ising model. The new behaviour is induced by boundary conditions that constrain the interface to lie at an angle across the defect line. This gives rise to the energy-entropy competition familiar from other examples of pinning-depinning transitions. We demonstrate how a horizontal solid-on-solid (SOS) model can be used to obtain comparable results to this exact calculation. This simpler model can then be easily extended to encompass a situation where the interface has a differing stiffness on either side of the grain boundary. (letter to the editor)

  2. Non-equilibrium segregation of boron on grain boundary in Fe-30%Ni alloy

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The moving boundary non-equilibrium segregation during recrystallization and the influence of pre-deformation in Fe-30%Ni Alloy at1000℃ was investigated by the PTA (particle tracking autoradiography) technique, optical and electron microscopy. The results indicated that intensity of boron segregation on moving boundary after different deformation is concerned with the pre-deformation degree and the movingspeed of the boundary. The TEM ( transmission electron microscopy) result showed that the dislocation density nearby the moving boundary increase obviously. The phenomena are discussed by the widening grain boundary mechanism.

  3. Atomic structure of grain boundaries in iron modeled using the atomic density function

    OpenAIRE

    Kapikranian, O.; Zapolsky, H; Domain, Ch.; Patte, R.; Pareige, C.; Radiguet, B.; Pareige, P.

    2013-01-01

    A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and relaxed afterwards in molecular dynamics (MD) simulations. The shape of the GB energy curve obtained in the ADF model reproduces well the peculiarities of the angles of 70.53 deg. [$\\Sigma$ 3(112)] and 129.52 deg. [$\\Sigma$ 11(332)] for [110] tilt GBs. The result...

  4. 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 might...... 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...

  5. Origin of intergranular embrittlement of Al alloys induced by Na and Ca segregation: Grain boundary weakening

    International Nuclear Information System (INIS)

    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

  6. Amorphous grain boundary layers in the ferromagnetic nanograined ZnO films

    International Nuclear Information System (INIS)

    Pure ZnO thin films were obtained by the wet chemistry (“liquid ceramics”) method from the butanoate precursors. Films consist of dense equiaxial nanograins and reveal ferromagnetic behaviour. The structure of the ZnO films was studied by the high-resolution transmission electron microscopy. The intergranular regions in the nanograined ZnO films obtained by the “liquid ceramics” method are amorphous. It looks like fine areas of the second amorphous phase which wets (covers) some of the ZnO/ZnO grain boundaries. Most probably these amorphous intergranular regions contain the defects which are responsible for the ferromagnetic behaviour.

  7. Copper segregation to the Sigma5 (310)/[001] symmetric tilt grain boundary in aluminum

    Energy Technology Data Exchange (ETDEWEB)

    Campbell, Geoffrey H.; Plitzko, Jurgen M.; King, Wayne E.; Foiles, Stephen M.; Kisielowski, Christian; Duscher, Gerd J.M.

    2003-01-01

    New insight into the atomic segregation of copper to an aluminum grain boundary has been obtained using multiple, complementary atomic resolution electron microscopy techniques coupled with ab-initio electronic structure calculations. The copper segregation is site specific and changes the structure of the boundary by occupying interstitial sites. Minor elemental constituents in materials can have profound effects on their engineering performance. This change in structure can be associated with these strong effects. The observed structural change will alter the mass transport behavior of the boundary and has implications for the understanding of electromigration mechanisms.

  8. Electron Transport Property of CdTe under High Pressure and Moderate Temperature by In-Situ Resistivity Measurement in Diamond Anvil Cell

    Institute of Scientific and Technical Information of China (English)

    HE Chun-Yuan; GAO Chun-Xiao; LI Ming; HAO Ai-Min; HUANG Xiao-Wei; ZHANG Dong-Mei; YU Cui-Ling; WANG Yue

    2007-01-01

    In situ resistivity measurement has been performed to investigate the electron transport property of powered CdTe under high pressure and moderate temperature in a designed diamond anvil cell.Several abnormal resistivity changes can be found at room temperature when the pressure increases from ambient to 33 GPa.The abnormal resistivity changes at about 3.8 GPa and 10 GPa are caused by the structural phase transitions to the rock-salt phase and to the cmcm phase,respectively.The other abnormal resistivity changes at about 6.5 GPa,15.5 GPa,22.2 GPa and about 30 GPa never observed before are due to the electronic phase transitions of CdTe.The origin of the abnormal change occurred at about 6.5 GPa is discussed.The temperature dependence of the resistivity of CdTe shows its semiconducting behaviour at least before 11.3 GPa.

  9. Effect of in situ UHV CdCl2-activation on the electronic properties of CdTe thin film solar cells

    International Nuclear Information System (INIS)

    To reach reasonable conversion efficiencies of approximately 10% and above with CdTe thin film solar cells an activation step involving chlorine at elevated temperatures seems to be necessary before back contact formation. This activation process has been simulated in an ultrahigh-vacuum (UHV) system. Solar cells with a maximum efficiency of 9.1% have been prepared using this process. In addition the effect of the CdCl2 activation process on the electronic properties of each solar cell layer, SnO2, CdS and CdTe has been investigated in situ using photoelectron spectroscopy. The effects of the activation on the Fermi level position of all investigated layers is presented and discussed

  10. Influence of post-deposition heat treatment on optical properties derived from UV–vis of cadmium telluride (CdTe) thin films deposited on amorphous substrate

    International Nuclear Information System (INIS)

    Graphical abstract: - Highlights: • Annealing-induced change in optical parameters of CdTe film was derived from UV–vis study. • Optical constants of the films were evaluated using Swanepoel method. • Dispersion energy data obeyed the single oscillator of the Wemple−Didomenico model. • Cd deficiency of the film confirmed the p-type conductive nature. - Abstract: In this work, we report on post-deposition heat treatment (annealing)-induced change in optical properties derived from UV–vis study of CdTe thin films prepared on amorphous glass substrate by electron beam evaporation technique. Annealing effect gives rise to the enhancement in crystalline nature (zinc blende structure) of CdTe films with (1 1 1) preferred orientation. The average transmittance was increased with the annealing temperature and the slight shift in transmission threshold towards higher wavelength region revealed the systematic reduction in optical energy band gap. The existence of shallow level just below the conduction band, within the band gap was identified in the range of 0.23 and 0.14 eV for the films annealed at 200 and 450 °C, respectively. The optical quality of deposited films was confirmed by the photoluminescence study. In addition, the scanning electron microscopic measurement supports the result of X-ray diffraction study. The Swanepoel, Hervé-Vandamme, and Wemple−DiDomenico models have been employed to evaluate the various optical parameters of CdTe films. These results are correlated well with other physical properties and discussed with the possible concepts underlying the phenomena

  11. pH and concentration dependence of the optical properties of thiol-capped CdTe nanocrystals in water and D2O.

    Science.gov (United States)

    Schneider, R; Weigert, F; Lesnyak, V; Leubner, S; Lorenz, T; Behnke, T; Dubavik, A; Joswig, J-O; Resch-Genger, U; Gaponik, N; Eychmüller, A

    2016-07-28

    The optical properties of semiconductor nanocrystals (SC NCs) are largely controlled by their size and surface chemistry, i.e., the chemical composition and thickness of inorganic passivation shells and the chemical nature and number of surface ligands as well as the strength of their bonds to surface atoms. The latter is particularly important for CdTe NCs, which - together with alloyed CdxHg1-xTe - are the only SC NCs that can be prepared in water in high quality without the need for an additional inorganic passivation shell. Aiming at a better understanding of the role of stabilizing ligands for the control of the application-relevant fluorescence features of SC NCs, we assessed the influence of two of the most commonly used monodentate thiol ligands, thioglycolic acid (TGA) and mercaptopropionic acid (MPA), on the colloidal stability, photoluminescence (PL) quantum yield (QY), and PL decay behavior of a set of CdTe NC colloids. As an indirect measure for the strength of the coordinative bond of the ligands to SC NC surface atoms, the influence of the pH (pD) and the concentration on the PL properties of these colloids was examined in water and D2O and compared to the results from previous dilution studies with a set of thiol-capped Cd1-xHgxTe SC NCs in D2O. As a prerequisite for these studies, the number of surface ligands was determined photometrically at different steps of purification after SC NC synthesis with Ellman's test. Our results demonstrate ligand control of the pH-dependent PL of these SC NCs, with MPA-stabilized CdTe NCs being less prone to luminescence quenching than TGA-capped ones. For both types of CdTe colloids, ligand desorption is more pronounced in H2O compared to D2O, underlining also the role of hydrogen bonding and solvent molecules. PMID:27357335

  12. Analysis of grain boundary dynamics using event detection and cumulative averaging

    International Nuclear Information System (INIS)

    To analyze extended time series of high resolution images, we have employed automated frame-by-frame comparisons that are able to detect dynamic changes in the structure of a grain boundary in Au. Using cumulative averaging of images between events allowed high resolution measurements of the atomic relaxation in the interface with sufficient accuracy for comparison with atomistic models. Cumulative averaging was also used to observe the structural rearrangement of atomic columns at a moving step in the grain boundary. The technique of analyzing changing features in high resolution images by averaging between incidents can be used to deconvolute stochastic events that occur at random intervals and on time scales well beyond that accessible to single-shot imaging. - Highlights: • We have observed dynamic structural changes in extended time series of atomic resolution images. • Application of edge detection in the time domain isolates stochastic events in dynamic observations. • Splitting time series at stochastic events highlights changes in local atomic structure. • Cumulative averaging between events generates precise atomic resolution structural images

  13. Cavitation and grain boundary sliding during creep of Mg-Y-Nd-Zn-Mn alloy

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Creep of squeeze-cast Mg-3Y-2Nd-1Zn-1Mn alloy was investigated at the constant load in the stress range of 30-80 MPa.Tensile creep tests were performed at 300 ℃ up to the final fracture. Several tests at 50 MPa were interrupted after reaching the steady state creep; and another set of creep tests was interrupted after the onset of ternary creep. Fraction of cavitated dendritic boundaries was evaluated using optical microscopy. Measurement of grain boundary sliding by observation of the offset of marker lines was carried out on the surface of the crept specimens after the test interruption by scanning electron microscopy and by confocal laser scanning microscopy, The results show that the dominant creep mechanism in this alloy is dislocation creep with minor contribution of the grain boundary sliding. Creep failure took place by the nucleation, growth and coalescence of creep cavities on the boundaries predominantly oriented perpendicular to the applied stress. Increasing amount of cavitated boundaries with time of creep exposure supports the mechanism of continuous cavity nucleation and growth.

  14. Ab initio study of a Y-doped ∑31 grain boundary in alumina

    Institute of Scientific and Technical Information of China (English)

    CHEN Jun; XU Yun; CHEN DongQuan; ZHANG JingLin

    2008-01-01

    The atomic structures and energetics of clean and Y-doped general grain boundary (GB) ∑31/(0001) models in α-Al2O3 are studied by a series of high precision ab initio calculations. A large supercell with 700 atoms and periodic boundary conditions is adopted for undoped and Y-doped GB with different substitution sites and con-centrations. It is shown that Y atoms preferably segregate to the central column of the 7-member Al ring. This is explained as more favorable bond formation for Y in this position and lower GB energy. The calculated GB formation energy for the clean and Y-doped cases is respectively 3.99 and 3.67 J/m2. On the average, the GB region in ∑31 has a slightly lower charge density than the bulk crystalline region. In addtition, the GB induces a long ranged asymmetric electrostatic potential distri-bution on each side of the grain boundary.

  15. Grain boundary diffusion and wetting in the analysis of intergranular penetration

    Energy Technology Data Exchange (ETDEWEB)

    Wolski, K. [Centre SMS, Ecole des Mines de St-Etienne, CNRS UMR 5546 PECM, 158, cours Fauriel, 42 023 Saint Etienne (France)], E-mail: wolski@emse.fr; Laporte, V. [Ecole Polytechnique Federale de Lausanne (EPFL), Laboratoire de Metallurgie Mecanique, IMX STI LMM - Station 12, CH-1015 Lausanne (Switzerland)

    2008-11-15

    Intergranular penetration of liquid bismuth has been analysed in two pure metals, Cu at 500 deg. C and Ni at 700 deg. C, used either as polycrystals or as oriented bicrystals. At the liquid/solid interface, large grooves have developed in Cu-Bi, while micrometer-thick films were observed in Ni-Bi. The bismuth concentration measurements obtained by Auger electron spectroscopy indicate a zone of monolayer Bi segregation followed by a diffusion-type profile over a distance of the order of 100 {mu}m for Cu-Bi and a nanometer-thick film followed by similar diffusion-type profile for Ni-Bi. In both cases the kinetics of intergranular penetration and embrittlement has been shown to be parabolic. It is concluded that no wetting occurs in Cu-Bi system at 500 deg. C while Bi wets Ni at 700 deg. C. It is postulated that the mechanism of intergranular penetration operates at a very tip of the penetration front, as opposed to the tip of liquid Bi film observed by scanning electron microscopy, and must be based on diffusion rather than wetting phenomena. Some suggestions are formulated for the future research in the area of intergranular penetration that can be split in two phenomena: grain boundary wetting above the wetting transition temperature and grain boundary diffusion below.

  16. Measuring surface and grain boundary segregation using wavelength dispersive X-ray spectroscopy

    Science.gov (United States)

    Christien, F.; Le Gall, R.

    2008-07-01

    Electron probe microanalysis (EPMA) using wavelength dispersive X-ray spectroscopy (EPMA-WDS) is applied to the quantification of surface and grain boundary monolayer segregation. The case of sulphur segregation in nickel and nickel alloys is considered. It is evidenced that EPMA-WDS is able to detect submonolayer surface segregation. The sulphur segregation can be accurately quantified from the sulphur Kα line relative intensity (ratio of the intensity measured on the sample and the intensity measured on a standard material) using the Stratagem™ software (analytical modelling of the X-ray emission in a stratified specimen based on the PhiRoZ model). The statistical accuracy of the technique and its detection limit are estimated to be as low as a few percents of a monolayer for reasonable counting times (˜ a few minutes). The advantages and drawbacks of EPMA-WDS with respect to Auger electron spectroscopy (AES) are discussed. The main advantage of EMPA-WDS is that it is almost insensitive to surface contamination and oxidation, which makes it possible to measure surface segregation on samples that have been in contact with atmosphere. The influence of specimen tilt is also discussed. The technique is also applied to the measurement of sulphur segregation on the fracture surface of an iron-nickel alloy sample broken at high temperature. It is thus demonstrated that EPMA-WDS could be a very useful tool for failure analysis in the case of grain boundary fractures.

  17. Scanning Auger electron spectroscopy studies of grain-boundary segregation in Type 304 stainless steel

    International Nuclear Information System (INIS)

    Scanning Auger electron spectroscopy studies have been conducted on grain-boundary surfaces of Type 304 stainless steel that were fractured in situ. To enhance the probability of intergranular fracture, the specimens were first subjected to creep deformation for 1000 h at 7000C. A semiquantitative surface chemical composition was calculated from the peak heights of Auger electron spectra. The concentration of Cr at the fracture surface was not different from the bulk value. This indicates that the long-term heat treatment caused healing of the sensitization. The concentrations of S, C, and Si at the fracture surface were at least an order of magnitude higher than the bulk values. Chemical composition profiles obtained by ion-sputtering indicated that segregation of S, C, P, and Si occurred within a depth of several atomic monolayers from the grain-boundary surface. Mo, Mn and Cu were not detected. The concentrations of Ni and Fe are in good agreement with the bulk chemical analysis

  18. Ab initio study of a Y-doped Σ31 grain boundary in alumina

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The atomic structures and energetics of clean and Y-doped general grain boundary (GB) Σ31/(0001) models in α-Al2O3 are studied by a series of high precision ab initio calculations. A large supercell with 700 atoms and periodic boundary conditions is adopted for undoped and Y-doped GB with different substitution sites and con-centrations. It is shown that Y atoms preferably segregate to the central column of the 7-member Al ring. This is explained as more favorable bond formation for Y in this position and lower GB energy. The calculated GB formation energy for the clean and Y-doped cases is respectively 3.99 and 3.67 J/m2. On the average, the GB region in Σ31 has a slightly lower charge density than the bulk crystalline region. In addtition, the GB induces a long ranged asymmetric electrostatic potential distri-bution on each side of the grain boundary.

  19. Ultra-fast sulphur grain boundary segregation during hot deformation of nickel

    International Nuclear Information System (INIS)

    Sulphur grain boundary segregation during hot-compression of nickel (5.4 wt. ppm S) is monitored using Auger electron spectroscopy and wavelength dispersive X-ray spectroscopy. The deformation conditions (temperature/deformation rate) investigated are: 550 °C/0, 550 °C/3 × 10−5 s−1, 550 °C/3 × 10−4 s−1 and 450 °C/3 × 10−5 s−1. It is shown that plastic deformation accelerates the kinetics of sulphur grain boundary segregation by a factor of ∼103 to a few 105, depending on the deformation conditions. Very high levels of segregation (∼0.8 monolayer of sulphur) are obtained after very low deformation (∼5%). In addition a linear dependence of the segregation level with time and deformation is demonstrated. The segregation kinetics during plastic deformation is proportional to the deformation rate and almost independent of temperature. Several metallurgical mechanisms are discussed and confronted with the experimental results: dislocations dragging, pipe diffusion, dislocation collection/diffusion and acceleration by excess vacancies. It appears that the models developed in this work on the basis of the two latter mechanisms (dislocation collection/diffusion and acceleration by excess vacancies) predict the experimental data correctly

  20. Analysis of grain boundary dynamics using event detection and cumulative averaging

    Energy Technology Data Exchange (ETDEWEB)

    Gautam, A.; Ophus, C. [National Center for Electron Microscopy, LBNL, Berkeley, CA 94720 (United States); Lançon, F. [Laboratoire de Simulation Atomistique L-Sim, SP2M, INAC, CEA, 38054 Grenoble (France); Denes, P. [National Center for Electron Microscopy, LBNL, Berkeley, CA 94720 (United States); Dahmen, U., E-mail: udahmen@lbl.gov [National Center for Electron Microscopy, LBNL, Berkeley, CA 94720 (United States)

    2015-04-15

    To analyze extended time series of high resolution images, we have employed automated frame-by-frame comparisons that are able to detect dynamic changes in the structure of a grain boundary in Au. Using cumulative averaging of images between events allowed high resolution measurements of the atomic relaxation in the interface with sufficient accuracy for comparison with atomistic models. Cumulative averaging was also used to observe the structural rearrangement of atomic columns at a moving step in the grain boundary. The technique of analyzing changing features in high resolution images by averaging between incidents can be used to deconvolute stochastic events that occur at random intervals and on time scales well beyond that accessible to single-shot imaging. - Highlights: • We have observed dynamic structural changes in extended time series of atomic resolution images. • Application of edge detection in the time domain isolates stochastic events in dynamic observations. • Splitting time series at stochastic events highlights changes in local atomic structure. • Cumulative averaging between events generates precise atomic resolution structural images.

  1. Dynamics of Nanoscale Grain-Boundary Decohesion in Aluminum by Molecular-Dynamics Simulation

    Science.gov (United States)

    Yamakov, V.; Saether, E.; Phillips, D. R.; Glaessegen, E. H.

    2007-01-01

    The dynamics and energetics of intergranular crack growth along a flat grain boundary in aluminum is studied by a molecular-dynamics simulation model for crack propagation under steady-state conditions. Using the ability of the molecular-dynamics simulation to identify atoms involved in different atomistic mechanisms, it was possible to identify the energy contribution of different processes taking place during crack growth. The energy contributions were divided as: elastic energy, defined as the potential energy of the atoms in fcc crystallographic state; and plastically stored energy, the energy of stacking faults and twin boundaries; grain-boundary and surface energy. In addition, monitoring the amount of heat exchange with the molecular-dynamics thermostat gives the energy dissipated as heat in the system. The energetic analysis indicates that the majority of energy in a fast growing crack is dissipated as heat. This dissipation increases linearly at low speed, and faster than linear at speeds approaching 1/3 the Rayleigh wave speed when the crack tip becomes dynamically unstable producing periodic dislocation bursts until the crack is blunted.

  2. 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.

  3. Direct imaging of thermally-activated grain-boundary diffusion in Cu/Co/IrMn/Pt exchange-bias structures using atom-probe tomography

    Science.gov (United States)

    Letellier, F.; Lechevallier, L.; Lardé, R.; Le Breton, J.-M.; Akmaldinov, K.; Auffret, S.; Dieny, B.; Baltz, V.

    2014-11-01

    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.

  4. The effects of high temperature processing on the structural and optical properties of oxygenated CdS window layers in CdTe solar cells

    International Nuclear Information System (INIS)

    High efficiency CdTe solar cells typically use oxygenated CdS (CdS:O) window layers. We synthesize CdS:O window layers at room temperature (RT) and 270 °C using reactive sputtering. The band gaps of CdS:O layers deposited at RT increase when O2/(O2 + Ar) ratios in the deposition chamber increase. On the other hand, the band gaps of CdS:O layers deposited at 270 °C decrease as the O2/(O2 + Ar) ratios increase. Interestingly, however, our high temperature closed-space sublimation (CSS) processed CdTe solar cells using CdS:O window layers deposited at RT and 270 °C exhibit very similar cell performance, including similar short-circuit current densities. To understand the underlying reasons, CdS:O thin films deposited at RT and 270 °C are annealed at temperatures that simulate the CSS process of CdTe deposition. X-ray diffraction, atomic force microscopy, and UV-visible light absorption spectroscopy characterization of the annealed films reveals that the CdS:O films deposited at RT undergo grain regrowth and/or crystallization and exhibit reduced band gaps after the annealing. Our results suggest that CdS:O thin films deposited at RT and 270 °C should exhibit similar optical properties after the deposition of CdTe layers, explaining the similar cell performance.

  5. 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.

  6. Ultrafast carrier dynamics and the role of grain boundaries in polycrystalline silicon thin films grown by molecular beam epitaxy

    Science.gov (United States)

    Titova, Lyubov V.; Cocker, Tyler L.; Xu, Sijia; Baribeau, Jean-Marc; Wu, Xiaohua; Lockwood, David J.; Hegmann, Frank A.

    2016-10-01

    We have used time-resolved terahertz spectroscopy to study microscopic photoconductivity and ultrafast photoexcited carrier dynamics in thin, pure, non-hydrogenated silicon films grown by molecular beam epitaxy on quartz substrates at temperatures ranging from 335 °C to 572 °C. By controlling the growth temperature, thin silicon films ranging from completely amorphous to polycrystalline with minimal amorphous phase can be achieved. Film morphology, in turn, determines its photoconductive properties: in the amorphous phase, carriers are trapped in bandtail states on sub-picosecond time scales, while the carriers excited in crystalline grains remain free for tens of picoseconds. We also find that in polycrystalline silicon the photoexcited carrier mobility is carrier-density-dependent, with higher carrier densities mitigating the effects of grain boundaries on inter-grain transport. In a film grown at the highest temperature of 572 °C, the morphology changes along the growth direction from polycrystalline with needles of single crystals in the bulk of the film to small crystallites interspersed with amorphous silicon at the top of the film. Depth profiling using different excitation wavelengths shows corresponding differences in the photoconductivity: the photoexcited carrier lifetime and mobility are higher in the first 100-150 nm from the substrate, suggesting that thinner, low-temperature grown polycrystalline silicon films are preferable for photovoltaic applications.

  7. Optical and grain boundary potential characteristics of sulfurized BiFeO3 thin films for photovoltaic applications.

    Science.gov (United States)

    Lee, Seung Min; Cho, Yong Soo

    2016-04-01

    Sulfurized BiFeO3 (BFO) thin films have been investigated with the purpose of reducing their band gap for photovoltaic applications. A strong dependence of the degree of sulfurization on the structure and optical properties of the BFO thin films was observed. The sulfurization process substantially reduced the optical band gap from 2.83 eV for the reference sample to ∼1.90 eV in a sample sulfurized at 200 °C, a temperature at which the BFO phase was still dominant. The existence of the secondary Bi2S3 phase was found to be initiated from the film surface and became dominant at higher temperatures. XPS analysis suggests potential Bi-Fe(iii)-Fe(ii)-S-O compounds as a result of the change of the oxidation state of Fe with the progress of sulfurization. The sulfurized BFO film exhibited relatively higher positively charged grain boundaries than the reference film, suggesting its improved applicability in photovoltaic devices.

  8. Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects

    International Nuclear Information System (INIS)

    We investigate the segregation behavior of alloying atoms (Sr, Th, In, Cd, Ag, Sc, Au, Zn, Cu, Mn, Cr, and Ti) near Σ3 (111) [11-bar 0] tilt symmetric grain boundary (GB) in tungsten and their effects on the intergranular embrittlement by performing first-principles calculations. The calculated segregation energies suggest that Ag, Au, Cd, In, Sc, Sr, Th, and Ti prefer to occupy the site in the mirror plane of the GB, while Cu, Cr, Mn, and Zn intend to locate at the first layer nearby the GB core. The calculated strengthening energies predict Sr, Th, In, Cd, Ag, Sc, Au, Ti, and Zn act as embrittlers while Cu, Cr, and Mn act as cohesion enhancers. The correlation of the alloying atom's metal radius with strengthening energy is strong enough to predict the strengthening and embrittling behavior of alloying atoms; that is, the alloying atom with larger metal radius than W acts as an embrittler and the one with smaller metal radius acts as a cohesion enhancer. (condensed matter: structural, mechanical, and thermal properties)

  9. Numerical simulation of grain boundary effects in Cu(In,Ga)Se{sub 2} thin-film solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Taretto, K. [Departamento de Electrotecnia, Facultad de Ingenieria, Universidad Nacional del Comahue, Buenos Aires 1400, 8300 Neuquen (Argentina); Rau, U. [Institute of Physical Electronics, University of Stuttgart, Pfaffenwaldring 47, 70569 Stuttgart (Germany)]. E-mail: uwe.rau@ipe.uni-stuttgart.de; Werner, J.H. [Institute of Physical Electronics, University of Stuttgart, Pfaffenwaldring 47, 70569 Stuttgart (Germany)

    2005-06-01

    Two-dimensional numerical simulations of polycrystalline Cu(In,Ga)Se{sub 2} thin-film solar cells show that grain boundary (GB) recombination can deteriorate the photovoltaic power conversion efficiency of these devices by about 9% absolute with respect to a starting value of 21.7% that would hold for a material without GBs. The achieved record efficiencies of 19% are only possible if the recombination velocity S at GBs is kept below S=10{sup 3} cm s{sup -1}. Comparing devices that have all defects homogeneously distributed in the bulk to devices where the same number of defects is concentrated at GBs only unveils that the latter situation is more favorable because of kinetic restrictions. The efficiency difference between the homogeneous and the concentrated cases is, however, only 1% (absolute). We further model the possible effect of an additional hole barrier at the GB by assuming asymmetric capture cross-sections for electrons and holes. We find that the positive consequence of this feature is rather limited and much dependent on the specific properties of the GB defects. For example, the efficiency improves by 2% when introducing a hole barrier of 120 meV at a GB with midgap defects. The same improvement would result from a reduction of the GB defects by a factor of 2.5.

  10. 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.

  11. Irradiation deformation near different atomic grain boundaries in α-Zr: An investigation of thermodynamics and kinetics of point defects

    Science.gov (United States)

    Arjhangmehr, A.; Feghhi, S. A. H.

    2016-03-01

    Understanding radiation performance of nanocrystalline Zr-based alloys is essential to develop internal components and external cladding materials with self-healing capabilities for longer and safer life cycles in harsh reactor environments. However, the precise role of interfaces in modifying defect production and evolution in α-Zr is not yet determined. Using atomistic simulation methods, we investigate the influence of different atomic grain boundaries (GBs) in thermodynamic and kinetic properties of defects on short timescales. We observe that the sink efficiency and sink strength of interfaces vary significantly with the boundary structures, with a preference to absorb interstitials (vacancies) when the GBs are semi-parallel (semi-perpendicular) relative to the basal planes. Further, we identify three distinct primary cascade geometries, and find that the residual defect clustering in grain interiors depends on how the atomic GBs modify the spatial distribution of defects within the crystal structure. Finally, we explain and discuss the dynamic results in terms of energetic and kinetic behaviors of defects near the pristine and damaged boundaries. Eventually, these will provide a microscopic reference for further improving the radiation response of Zr by using fine grains or by introducing a high density of dispersoids in material metallurgy.

  12. Local probe microscopic studies on Al-doped ZnO: Pseudoferroelectricity and band bending at grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Mohit; Basu, Tanmoy; Som, Tapobrata, E-mail: tsom@iopb.res.in [SUNAG Laboratory, Institute of Physics, Sachivalaya Marg, Bhubaneswar 751 005 (India)

    2016-01-07

    In this paper, based on piezoforce measurements, we show the presence of opposite polarization at grains and grain boundaries of Al-doped ZnO (AZO). The polarization can be flipped by 180° in phase by switching the polarity of the applied electric field, revealing the existence of nanoscale pseudoferroelectricity in AZO grown on Pt/TiO{sub 2}/SiO{sub 2}/Si substrate. We also demonstrate an experimental evidence on local band bending at grain boundaries of AZO films using conductive atomic force microscopy and Kelvin probe force microscopy. The presence of an opposite polarization at grains and grain boundaries gives rise to a polarization-driven barrier formation at grain boundaries. With the help of conductive atomic force microscopy, we show that the polarization-driven barrier along with the defect-induced electrostatic potential barrier account for the measured local band bending at grain boundaries. The present study opens a new avenue to understand the charge transport in light of both polarization and electrostatic effects.

  13. Misorientation effect of grain boundary on the formation of discontinuous precipitation in second and third generation single crystal superalloys

    Directory of Open Access Journals (Sweden)

    Yu Zhengrong

    2014-01-01

    Full Text Available [001] tilt artificial grain boundaries of Ni-based single crystal superalloys CMSX-4 and DD10 have been prepared by self-diffusion bonding. The microstructural stability of 0 ∼ 30∘ artificial grain boundaries have been investigated after heat treatment at 1100 ∘C for 0 ∼ 300 h. TCP phases and cellular colony developed on boundaries are related to misorientation angle of the bonded boundaries of DD10 and DD10 alloys as well as the bonded boundaries of CMSX-4 and DD10 alloys. The heterogeneous nucleation of TCP phase, enveloped by γ′ film, occurred along 15∘ and 20∘ boundaries. Discontinuous Precipitation (DP reaction occurred along high misorientation angle (20∘∼ 30∘ boundaries. However, no TCP phase formation existed along grain boundaries with different misorientation angles in CMSX-4/CMSX-4 bonded alloys as well as for a 0∘ boundary in DD10/DD10 and CMSX-4/DD10 bonded alloys. The current study clearly suggests that grain boundary precipitation and its morphology were influenced by the misorientation angle of grain boundary and the content of refractory elements in alloy.

  14. Shaping the lens of the atom probe: Fabrication of site specific, oriented specimens and application to grain boundary analysis

    International Nuclear Information System (INIS)

    The random sampling provided by classical atom probe sample preparation methods is one of the major factors limiting the types of problems that can be addressed using this powerful technique. A focused ion beam enables not only site-specific preparation, but can also be used to give the specimen, which acts as the lens in an atom probe experiment, a specific shape. In this paper we present a technique that uses low accelerating voltages (10 and 5 kV) in the focused ion beam (FIB) to reproducibly produce specimens with selected grain boundaries <100 nm from the tip at any desired orientation. These tips have a high rate of successfully running in the atom probe and no Ga contamination within the region of interest. This technique is applied to the analysis of grain boundaries in a high purity iron wire and a strip-cast steel. Lattice resolution is achieved around the boundary in certain areas. Reconstruction of these datasets reveals the distribution of light and heavy elements around the boundary. Issues surrounding the uneven distribution of certain solute elements as a result of field-induced diffusion are discussed. -- Research highlights: → Damage free site specific samples can be made using FIB. → Crystallographic relationships across grain boundaries can be obtained from field desorption patterns. → Lattice resolution can be achieved at grain boundaries for matrix atoms. → Field evaporation artifacts are observed at grain boundaries for solute atoms.

  15. Characterization of Sputtered CdTe Thin Films with Electron Backscatter Diffraction and Correlation with Device Performance.

    Science.gov (United States)

    Nowell, Matthew M; Scarpulla, Michael A; Paudel, Naba R; Wieland, Kristopher A; Compaan, Alvin D; Liu, Xiangxin

    2015-08-01

    The performance of polycrystalline CdTe photovoltaic thin films is expected to depend on the grain boundary density and corresponding grain size of the film microstructure. However, the electrical performance of grain boundaries within these films is not well understood, and can be beneficial, harmful, or neutral in terms of film performance. Electron backscatter diffraction has been used to characterize the grain size, grain boundary structure, and crystallographic texture of sputtered CdTe at varying deposition pressures before and after CdCl2 treatment in order to correlate performance with microstructure. Weak fiber textures were observed in the as-deposited films, with (111) textures present at lower deposition pressures and (110) textures observed at higher deposition pressures. The CdCl2-treated samples exhibited significant grain recrystallization with a high fraction of twin boundaries. Good correlation of solar cell efficiency was observed with twin-corrected grain size while poor correlation was found if the twin boundaries were considered as grain boundaries in the grain size determination. This implies that the twin boundaries are neutral with respect to recombination and carrier transport. PMID:26077102

  16. Grain Boundary Carbon in Synthetic Quartzite: Implications for Electrical Conduction in the Crust

    Science.gov (United States)

    Price, J. D.; Watson, E. B.; Wark, D. A.

    2001-12-01

    Despite the repeated implication that grain boundary graphite forms electrically connected networks in the earth's deep crust, little is known about the equilibrium microstructure of graphite at high pressures and temperatures. To evaluate this, we conducted several piston cylinder experiments designed to equilibrate carbon with crystalline SiO2. In one set of experiments, stacked single crystal (SC) disks of polished quartz were coated with 0 to 150 nm of carbon film in 50 nm increments. The stacks were positioned horizontally in graphite capsules and were heated at 1.4 GPa to 1150° C for 48 hours in one experiment, and to 1500° C for 0.05 and 5 hours in two others. In another set of experiments, we produced two polycrystalline (PC) quartzites in textural equilibrium with small amounts of carbon. A powder consisting of 75-150 μ m grains of natural crystals was fired for three days at atmospheric P and 1000° C and coated with a 30-50 nm carbon film. In one experiment, the powder was encased in a graphite capsule; in the other, a Pt capsule was used. Both were equilibrated for 120 hours at 1300° C, 1 GPa. Polished sections of the products revealed that the low-T SC run contained a thin, dark film on all interfaces including the uncoated face; the short duration, high-T SC run contained a dark film on all of the coated interfaces, but not on the uncoated interface; and the longer duration, high-T SC run contained isolated opaque blebs that increased in density with increasing thickness of the initial film. Additionally, these SC products contained a small number of fractures with thin, dark films, blebs, or dendrites. Both PC experiments produced similar products, largely composed of polygonal quartz grains and apparently unconnected small dark grains located along grain boundaries. Most of these dark grains exhibited a rounded or globular morphology, but a few showed rational faces. The results suggest that carbon films are not stable along quartz grain

  17. 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

  18. Influence of thermal treatment temperatures on CdTe nanocrystal films and photoelectric properties of ITO/CdTe/Al

    Institute of Scientific and Technical Information of China (English)

    Xu Wenqing; Qu Shengchun; Wang Kefan; Bi Yu; Liu Kong; Wang Zhanguo

    2012-01-01

    The influence of sintering temperatures on solution-processed cadmium telluride (CdTe) nanocrystal films is studied in order to maximize the performance of CdTe/Al Schottky nanocrystal solar cells,The best overall performance of 2.67% efficiency at air mass 1.5 was achieved from devices with CdTe films sintered at 350 ℃ X-ray diffraction,scanning electron microscopy and UV-vis absorption measurements show that the CdTe nanocrystal grains began to grow remarkably well when sintering temperatures increased to 350 ℃.By analyzing the current-voltage characteristics,we find that the short-circuit current densities of devices increase with sintering temperatures ranging from 200 to 400 ℃,but,the over-sintered (450 ℃) treatment induces the shunting of devices.

  19. Structural and optical properties of Cu-doped CdTe films with hexagonal phase grown by pulsed laser deposition

    OpenAIRE

    F. de Moure-Flores; J. G. Quiñones-Galván; A. Guillén-Cervantes; Santoyo-Salazar, J.; A. Hernández-Hernández; Olvera, M. de la L.; M. Zapata-Torres; Meléndez-Lira, M.

    2012-01-01

    Cu-doped CdTe thin films were prepared by pulsed laser deposition on Corning glass substrates using powders as target. Films were deposited at substrate temperatures ranging from 100 to 300 °C. The X-ray diffraction shows that both the Cu-doping and the increase in the substrate temperature promote the presence of the hexagonal CdTe phase. For a substrate temperature of 300 °C a CdTe:Cu film with hexagonal phase was obtained. Raman and EDS analysis indicate that the films grew with an excess ...

  20. Mn vacancy defects, grain boundaries, and A-phase stability of helimagnet MnSi.

    Science.gov (United States)

    Ou-Yang, T Y; Shu, G J; Lin, J-Y; Hu, C D; Chou, F C

    2016-01-20

    Mn vacancy defect and grain size are shown to modify the magnetic phase diagram of MnSi significantly, especially near the critical regime of A-phase (skyrmion lattice) formation and the helimagnetic phase transition. Crystals grown using controlled nonstoichiometric initial precursors creates both grain boundaries and intrinsic Mn vacancy defect of various levels in MnSi. The results of combined transport, specific heat, and AC spin susceptibility measurements are compared for MnSi single crystal samples of various manganese deficiency levels and grain sizes. The finite-size effect and Mn vacancy level dependent helical phase transition temperature T(c) have been identified and verified. The stability of A-phase in H-T phase space has been examined through AC spin susceptibility data analysis.

  1. Mn vacancy defects, grain boundaries, and A-phase stability of helimagnet MnSi

    Science.gov (United States)

    Ou-Yang, T. Y.; Shu, G. J.; Lin, J.-Y.; Hu, C. D.; Chou, F. C.

    2016-01-01

    Mn vacancy defect and grain size are shown to modify the magnetic phase diagram of MnSi significantly, especially near the critical regime of A-phase (skyrmion lattice) formation and the helimagnetic phase transition. Crystals grown using controlled nonstoichiometric initial precursors creates both grain boundaries and intrinsic Mn vacancy defect of various levels in MnSi. The results of combined transport, specific heat, and AC spin susceptibility measurements are compared for MnSi single crystal samples of various manganese deficiency levels and grain sizes. The finite-size effect and Mn vacancy level dependent helical phase transition temperature {{T}\\text{c}} have been identified and verified. The stability of A-phase in H-T phase space has been examined through AC spin susceptibility data analysis.

  2. Variable-charge method applied to study coupled grain boundary migration in the presence of oxygen

    Energy Technology Data Exchange (ETDEWEB)

    Elsener, A. [Paul Scherrer Institute, Villigen, PSI-Villigen CH-5232 (Switzerland); Politano, O. [Institut Carnot de Bourgogne, UMR 5209 CNRS-Universite de Bourgogne, 9 Avenue Alain Savary, 21078 Dijon Cedex (France); Derlet, P.M. [Paul Scherrer Institute, Villigen, PSI-Villigen CH-5232 (Switzerland); Van Swygenhoven, H. [Paul Scherrer Institute, Villigen, PSI-Villigen CH-5232 (Switzerland)], E-mail: helena.vs@psi.ch

    2009-04-15

    One of the important differences between simulation and experiments in grain boundary (GB)-dominated metallic structures is the lack of impurities such as oxygen in computational samples. A modified variable-charge method [Elsener A, Politano O, Derlet PM, Van Swygenhoven H. Modell Simul Mater Sci Eng 2008;16:025006] based on the Streitz and Mintmire approach [Streitz FH, Mintmire JW. Phys Rev B 1994;50:11996] is used to study coupled GB motion in an Al bicrystal with a [1 1 2] symmetrical tilt GB in the presence of substitutional O, and compared with the stick-slip process identified by Cahn and Mishin [Cahn JW, Mishin Y, Suzuki A. Acta Mater 2006;54:4953]. It is found that the critical shear stress for migration of the GB increases linearly with the number of O atoms. These observations are then rationalized in terms of the internal stress signature of the O atoms in the vicinity of the boundary.

  3. Decoupled phase transitions and grain-boundary melting in supported phospholipid bilayers

    DEFF Research Database (Denmark)

    Keller, D.; Larsen, N.B.; Møller, I.M.;

    2005-01-01

    Two separate liquid-solid phase transitions are detected in the two monolayers of a mica-supported phospholipid bilayer by atomic force microscopy. The phase transitions of the two monolayers are decoupled by the stronger interaction between the lipid headgroups of the proximal monolayer and the ......Two separate liquid-solid phase transitions are detected in the two monolayers of a mica-supported phospholipid bilayer by atomic force microscopy. The phase transitions of the two monolayers are decoupled by the stronger interaction between the lipid headgroups of the proximal monolayer...... and the mica support. The transition temperature of the proximal monolayer is increased and this transition occurs over a narrower temperature range. Both transitions occur via grain-boundary melting and the variation of the width of the interfacial zone with temperature is consistent with mean-field theory....

  4. Interstitial and substitutional solute segregation at individual grain boundaries of α-iron: data revisited

    International Nuclear Information System (INIS)

    Theoretical calculations (usually density-functional-theory methods performed at 0 K) confirm the formerly assumed substitutional phosphorus segregation in α-iron. In contrast, the enthalpy–entropy compensation effect predicts that phosphorus should segregate interstitially. To resolve this discrepancy, we recalculated the values of the segregation enthalpy and entropy for the interstitial segregation of phosphorus according to the Guttmann model of segregation in multicomponent systems. This recalculation is based on earlier measured experimental data and shows that only slight changes in the values of the standard enthalpy and entropy of phosphorus, carbon and silicon segregation are obtained. Consequently, all dependences constructed previously remain qualitatively the same. By thermodynamic considerations based on the enthalpy–entropy compensation effect we quantitatively show that there is an alteration of the position of phosphorus at grain boundaries in α-Fe with increasing temperature: while substitutional segregation is preferred at 0 K, interstitial segregation occurs at temperatures of practical interest. (paper)

  5. Automatic processing of an orientation map into a finite element mesh that conforms to grain boundaries

    Science.gov (United States)

    Dancette, S.; Browet, A.; Martin, G.; Willemet, M.; Delannay, L.

    2016-06-01

    A new procedure for microstructure-based finite element modeling of polycrystalline aggregates is presented. The proposed method relies (i) on an efficient graph-based community detection algorithm for crystallographic data segmentation and feature contour extraction and (ii) on the generation of selectively refined meshes conforming to grain boundaries. It constitutes a versatile and close to automatic environment for meshing complex microstructures. The procedure is illustrated with polycrystal microstructures characterized by orientation imaging microscopy. Hot deformation of a Duplex stainless steel is investigated based on ex-situ EBSD measurements performed on the same region of interest before and after deformation. A finite element mesh representing the initial microstructure is generated and then used in a crystal plasticity simulation of the plane strain compression. Simulation results and experiments are in relatively good agreement, confirming a large potential for such directly coupled experimental and modeling analyses, which is facilitated by the present image-based meshing procedure.

  6. New method of grain boundary extraction by directional optimal filtering: applying to estimate creep in metals

    Science.gov (United States)

    Journaux, Stephane; Gouton, Pierre; Thauvin, G.

    2002-07-01

    It is economically important for manufacturers of high-temperature machines to be able to measure creep so they can predict residual service life more accurately. This paper describes and refines an image analysis method for evaluating creep in laboratory test pieces. It is a preliminary study of how to extract relevant information for creep measurement by counting cavities. Sample preparation for quantification by image analysis is an important step determining the further development of the image analysis technique. Grain-boundary extraction, which involves directional information, is the major problem to be solved before measurement can be automated. The search for a crest-line extraction filter by the Canny method has led to the development of a directional wavelet transform filter. The results of this innovative filtering method are applied here.

  7. Control of one-dimensional magnetism in graphene via spontaneous hydrogenation of the grain boundary.

    Science.gov (United States)

    Yin, Wan-Jian; Wei, Su-Huai; Yan, Yanfa

    2013-06-01

    We propose that control of one-dimensional (1D) magnetism in graphene could be made easier by spontaneous hydrogenation of chemically reactive grain boundaries (GBs) in polycrystalline graphenes. Unlike pristine graphene, where hydrogen adsorption favors the formation of zero-dimensional (0D) clusters, the defect cores (pentagon, heptagon and octagon) at the GBs in polycrystalline graphene promote hydrogenation along the GBs. The hydrogenation in polycrystalline graphene starts at the GBs, proceeds gradually towards the grain interior (GI) and results in smooth 1D graphane-graphene interfaces. Our calculations show that the type (ferro- or antiferro-magnetism) and strength of the magnetism can be controlled by controlling the orientation of GBs. Since GBs in single-layer graphenes can be fabricated in a controllable way in experiments, the hydrogenation of GBs could be a unique method to realize large-area magnetic graphenes for future spintronic applications.

  8. 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.

  9. Grain boundary chemistry and heat treatment effects on the ductile-to-brittle transition behavior of vanadium alloys

    International Nuclear Information System (INIS)

    One-third scale Charpy impact specimens of V-4Cr-4Ti were given the same heat treatments applied to equivalent specimens of V-5Cr-5Ti. Auger specimens of V-4Cr-4Ti were also heat treated with the Charpy specimens to enable grain boundary chemistry measurements. The microstructural, microchemical and Charpy impact response of V-4Cr-4Ti displayed trends similar to those observed for V-5Cr-5Ti. The results show that grain size plays an important role in determining the ductile-to-brittle transition temperature (DBTT) of these materials and that a threshold level of grain boundary segregant appears to be required to cause grain boundary embrittlement and intergranular fracture

  10. Simulation of xenon, uranium vacancy and interstitial diffusion and grain boundary segregation in UO2

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders D. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Tonks, Michael R. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Casillas, Luis [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Nerikar, Pankaj [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Vyas, Shyam [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Uberuaga, Blas P. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Stanek, Christopher R. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-10-31

    In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. Based on the mechanisms established from density functional theory (DFT) and empirical potential calculations 1, continuum models for diffusion of xenon (Xe), uranium (U) vacancies and U interstitials in UO2 have been derived for both intrinsic conditions and under irradiation. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model for the interaction between Xe atoms and three different grain boundaries in UO2 ( Σ5 tilt, Σ5 twist and a high angle random boundary),as derived from atomistic calculations. All models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as redistribution for a few simple microstructures.

  11. Improved ductility of Cu64Zr36 metallic glass/Cu nanocomposites via phase and grain boundaries

    Science.gov (United States)

    Jian, W. R.; Wang, L.; Li, B.; Yao, X. H.; Luo, S. N.

    2016-04-01

    We investigate tensile deformation of metallic glass/crystalline interpenetrating phase nanocomposites as regards the effects of specific area of amorphous/crystalline phase interfaces, and grain boundaries. As an illustrative case, large-scale molecular dynamics simulations are performed on Cu64Zr36 metallic glass/Cu nanocomposites with different specific interface areas and grain boundary characteristics. Plastic deformation is achieved via shear bands, shear transformation zones, and crystal plasticity. Three-dimensional amorphous/crystalline interfaces serve as effective barriers to the propagation of shear transformation zones and shear bands if formed, diffuse strain localizations, and give rise to improved ductility. Ductility increases with increasing specific interface area. In addition, introducing grain boundaries into the second phase facilitates crystal plasticity, which helps reduce or eliminate mature shear bands in the glass matrix.

  12. Grain boundary chemistry and heat treatment effects on the ductile-to-brittle transition behavior of vanadium alloys

    Energy Technology Data Exchange (ETDEWEB)

    Kurtz, R.J.; Hamilton, M.L.; Li, H. [Pacific Northwest National Lab., Richland, WA (United States)

    1998-03-01

    One-third scale Charpy impact specimens of V-4Cr-4Ti were given the same heat treatments applied to equivalent specimens of V-5Cr-5Ti. Auger specimens of V-4Cr-4Ti were also heat treated with the Charpy specimens to enable grain boundary chemistry measurements. The microstructural, microchemical and Charpy impact response of V-4Cr-4Ti displayed trends similar to those observed for V-5Cr-5Ti. The results show that grain size plays an important role in determining the ductile-to-brittle transition temperature (DBTT) of these materials and that a threshold level of grain boundary segregant appears to be required to cause grain boundary embrittlement and intergranular fracture.

  13. Differentiation of Effects due to Grain and Grain Boundary Traps in Laser Annealed Poly-Si Thin Film Transistors

    Science.gov (United States)

    Armstrong, G.; Uppal, S.; Brotherton, S.; Ayres, J.

    1998-04-01

    A new physical model based on two dimensional simulations for high quality laser re-crystallised poly-Si thin film transistors is presented. It has been shown that to adequately explain the improved subthreshold slope and the lack of saturation of the output characteristics in these transistors, it is essential to distribute the density of defect states between traps in the grains alongside traps localised at grain boundaries. A double exponential density of states has been extracted for thin film transistors (TFTs) annealed at different excimer laser energies, using the field effect conductance method. By splitting the density of states between grain traps and grain boundary traps good fits to the output characteristics have been achieved. Lack of saturation is shown to be due to decrease in potential barrier at grain boundaries with increase in drain bias. At high gate voltages, however, evidence of a self-heating effect similar to that observed in silicon-on-insulator (SOI) transistors is apparent.

  14. Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies

    Energy Technology Data Exchange (ETDEWEB)

    Tschopp, Mark A.; Horstemeyer, Mark; Gao, Fei; Sun, Xin; Khaleel, Mohammad A.

    2011-05-02

    Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms at all atomic positions within 20 °A of the boundary, which is important for designing radiation-resistant polycrystalline materials. Site-to-site variation within the boundary of both vacancy and self-interstitial formation energies is substantial, with the majority of sites having lower formation energies than in the bulk. Comparing the vacancy and self-interstitial atom binding energies for each site shows that there is an energetic driving force for interstitials to preferentially bind to grain boundary sites over vacancies. Furthermore, these results provide a valuable dataset for quantifying uncertainty bounds for various grain boundary types at the nanoscale, which can be propagated to higher scale simulations of microstructure evolution.

  15. 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.)

  16. Grain boundary defects initiation at the outer surface of dissimilar welds: corrosion mechanism studies

    International Nuclear Information System (INIS)

    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 SO2 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

  17. 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.

  18. Crossing grain boundaries in metals by slip bands, cleavage and fatigue cracks.

    Science.gov (United States)

    Pineau, André

    2015-03-28

    The size and the character (low and large angle, special boundaries, tilt and twist boundaries, twins) of the grain boundaries (GBs) in polycrystalline materials influence their strength and their fracture toughness. Recent studies devoted to nanocrystalline (NC) materials have shown a deviation from the Hall-Petch law. Special GBs formed by Σ3 twins in face-centred cubic metals are also known to have a strong effect on the mechanical behaviour of these metals, in particular their work-hardening rate. Grain orientation influences also crack path, the fracture toughness of body-centred cubic (BCC) metals and the fatigue crack growth rate of microstructurally short cracks. This paper deals both with slip transfer at GBs and with the interactions between propagating cracks with GBs. In the analysis of slip transfer, the emphasis is placed on twin boundaries (TBs) for which the dislocation reactions during slip transfer are analysed theoretically, experimentally and using the results of atomic molecular simulations published in the literature. It is shown that in a number of situations this transfer leads to a normal motion of the TB owing to the displacement of partial dislocations along the TB. This motion can generate a de-twinning effect observed in particular in NC metals. Crack propagation across GBs is also considered. It is shown that cleavage crack path behaviour in BCC metals is largely dependent on the twist component of the GBs. A mechanism for the propagation of these twisted cracks involving a segmentation of the crack front and the existence of intergranular parts is discussed and verified for a pressure vessel steel. A similar segmentation seems to occur for short fatigue cracks although, quite surprisingly, this crossing mechanism for fatigue cracks does not seem to have been examined in very much detail in the literature. Metallurgical methods used to improve the strength of the materials, via grain boundaries, are briefly discussed.

  19. Micromechanics stress–strain behavior prediction of dual phase steel considering plasticity and grain boundaries debonding

    International Nuclear Information System (INIS)

    Highlights: • A simulation procedure is utilized to investigate mechanical behavior of DP steels. • Cohesive elements are used for consideration of debonding on the grain boundaries. • The finite element model was first constructed from the SEM images. • Pattern of voids formation is investigated using CZM and elastic–plastic analysis. - Abstract: Stress–strain response of multiphase materials similar to dual phase (DP) steel depends on the elastic–plastic and damage behavior of all ingredient phases. DP steels typically contains of ferrite and martensite phases, but the grain boundaries of martensite phase may act as important location with possible occurrence of damage or debonding under static loading. The focus of this paper is consideration of ferrite and martensite interface debonding in addition to the elastic–plastic behavior of ferrite and martensite to predict the stress–strain behavior of DP steel using a finite element (FE) micromechanical approach. For this purpose the micromechanics representative geometry is selected from scanning electron microscopy (SEM) images and the finite element mesh is generated based on the real shape of grains. Interface elements based on the cohesive zone modeling are also used for consideration of damage or debonding on the ferrite and martensite interfaces. Therefore, the developed micro mechanic finite element model is based on the real microstructure, uses cohesive elements between martensite islands and ferrite matrix and also considers the elastic–plastic behavior of ferrite and martensite phases. Handling of such simulation procedure with two source of material nonlinearity (plasticity and cohesive zone damage) is not an easy task. It is shown that the obtained stress–strain behaviors are in well agreement with the experimental results

  20. 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.