Chalcogenides Metastability and Phase Change Phenomena

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Kolobov, Alexander V

2012-01-01

A state-of-the-art description of metastability observed in chalcogenide alloys is presented with the accent on the underlying physics. A comparison is made between sulphur(selenium)-based chalcogenide glasses, where numerous photo-induced phenomena take place entirely within the amorphous phase, and tellurides where a reversible crystal-to-amorphous phase-change transformation is a major effect. Applications of metastability in devices¿optical memories and nonvolatile electronic phase-change random-access memories among others are discussed, including the latest trends. Background material essential for understanding current research in the field is also provided.

The study on binary Mg-Co hydrogen storage alloys with BCC phase

International Nuclear Information System (INIS)

Zhang Yao; Tsushio, Yoshinori; Enoki, Hirotoshi; Akiba, Etsuo

2005-01-01

Novel Mg-Co binary alloys were successfully synthesized by mechanical alloying. These alloys were studied by X-ray diffraction (XRD), transmission electron micrograph (TEM), pressure-composition-isotherms measurements (P-C-T) and differential scanning calorimetry (DSC). Both XRD Rietveld analysis and TEM observation confirmed that these binary alloys contain BCC phase and that the BCC phase existed in the range from 37 to 80 at.% Co. The lattice parameter of the BCC phase increased with the increase of the Co content from 37 to 50 at.%. When the Co content reached 50 at.%, the lattice parameter reached a maximum value, and then turned to decrease gradually with further increase of the Co content. Most of Mg-Co BCC alloys absorbed hydrogen at 373 K under 6 MPa of hydrogen pressure. The Mg 60 Co 40 alloy showed the highest hydrogen absorption capacity, about 2.7 mass% hydrogen. However, all the Mg-Co alloys studied did not desorb hydrogen at 373 K. By means of DSC measurements and in situ XRD analysis, it was found that under 4 MPa hydrogen atmosphere, Mg 50 Co 50 alloy transformed from BCC solid solution to Mg 2 CoH 5 tetragonal hydride at 413 K

Stress and stability of sputter deposited A-15 and bcc crystal structure tungsten thin films

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O' Keefe, M.J.; Stutz, C.E.

1997-07-01

Magnetron sputter deposition was used to fabricate body centered cubic (bcc) and A-15 crystal structure W thin films. Previous work demonstrated that the as-deposited crystal structure of the films was dependent on the deposition parameters and that the formation of a metastable A-15 structure was favored over the thermodynamically stable bcc phase when the films contained a few atomic percent oxygen. However, the A-15 phase was shown to irreversibly transform into the bcc phase between 500 C and 650 C and that a significant decrease in the resistivity of the metallic films was measured after the transformation. The current investigation of 150 nm thick, sputter deposited A-15 and bcc tungsten thin films on silicon wafers consisted of a series of experiments in which the stress, resistivity and crystal structure of the films was measured as a function of temperatures cycles in a Flexus 2900 thin film stress measurement system. The as-deposited film stress was found to be a function of the sputtering pressure and presputter time; under conditions in which the as-deposited stress of the film was {approximately}1.5 GPa compressive delamination of the W film from the substrate was observed. Data from the thermal studies indicated that bcc film stress was not affected by annealing but transformation of the A-15 structure resulted in a large tensile increase in the stress of the film, regardless of the as-deposited stress of the film. In several instances, complete transformation of the A-15 structure into the bcc phase resulted in {ge}1 GPa tensile increase in film stress.

Stress and stability of sputter deposited A-15 and bcc crystal structure tungsten thin films

International Nuclear Information System (INIS)

O'Keefe, M.J.; Stutz, C.E.

1997-01-01

Magnetron sputter deposition was used to fabricate body centered cubic (bcc) and A-15 crystal structure W thin films. Previous work demonstrated that the as-deposited crystal structure of the films was dependent on the deposition parameters and that the formation of a metastable A-15 structure was favored over the thermodynamically stable bcc phase when the films contained a few atomic percent oxygen. However, the A-15 phase was shown to irreversibly transform into the bcc phase between 500 C and 650 C and that a significant decrease in the resistivity of the metallic films was measured after the transformation. The current investigation of 150 nm thick, sputter deposited A-15 and bcc tungsten thin films on silicon wafers consisted of a series of experiments in which the stress, resistivity and crystal structure of the films was measured as a function of temperatures cycles in a Flexus 2900 thin film stress measurement system. The as-deposited film stress was found to be a function of the sputtering pressure and presputter time; under conditions in which the as-deposited stress of the film was approximately1.5 GPa compressive delamination of the W film from the substrate was observed. Data from the thermal studies indicated that bcc film stress was not affected by annealing but transformation of the A-15 structure resulted in a large tensile increase in the stress of the film, regardless of the as-deposited stress of the film. In several instances, complete transformation of the A-15 structure into the bcc phase resulted in ge1 GPa tensile increase in film stress

Omega phase in materials

International Nuclear Information System (INIS)

Sikka, S.K.; Vohra, Y.K.; Chidambaram, R.

1982-01-01

The subject is covered in sections, entitled: introduction; occurrence and some systematics of omega phase (omega phase in Ti, Zr and Hf under high pressures; omega phase in Group IV transition metal alloys; omega in other systems; omega embryos at high temperatures); crystallography (omega structure; relationship of ω-structure to bcc (β) and hcp (α) structures); physical properties; kinetics of formation, synthesis and metastability of omega phase (kinetics of α-ω transformation under high pressures; kinetics of β-ω transformation; synthesis and metastability studies); electronic structure of omega phase (electronic structure models; band structure calculations; theoretical results and experimental studies); electronic basis for omega phase stability (unified phase diagram; stability of omega phase); omega phase formation under combined thermal and pressure treatment in alloys (Ti-V alloys under pressure - a prototype case study; P-X phase diagrams for alloys; transformation mechanisms and models for diffuse omega phase (is omega structure a charge density distortion of the bcc phase; nature of incommensurate ω-structure and models for diffuse scattering); conclusion. (U.K.)

Spheroidization behavior of dendritic b.c.c. phase in Zr-based モ-phase composite

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Sun Guoyuan

2013-03-01

Full Text Available The spheroidization behavior of the dendritic b.c.c. phase dispersed in a bulk metallic glass (BMG matrix was investigated through applying semi-solid isothermal processing and a subsequent rapid quenching procedure to a Zr-based モ-phase composite. The Zr-based composite with the composition of Zr56.2Ti13.8Nb5.0Cu6.9Ni5.6Be12.5 was prefabricated by a water-cooled copper mold-casting method and characterized by X-ray diffraction (XRD and scanning electron microscope (SEM. The results show that the composite consists of a glassy matrix and uniformly distributed fine dendrites of the モ-Zr solid solution with the body-centered-cubic (b.c.c. structure. Based on the differential scanning calorimeter (DSC examination results, and in view of the b.c.c. モ-Zr to h.c.p. メ-Zr phase transition temperature, a semi-solid holding temperature of 900 ìC was determined. After reheating the prefabricated composite to the semi-solid temperature, followed by an isothermal holding process at this temperature for 5 min, and then quenching the semi-solid mixture into iced-water; the two-phase microstructure composed of a BMG matrix and uniformly dispersed spherical b.c.c. モ-Zr particles with a high degree of sphericity was achieved. The present spheroidization transition is a thermodynamically autonomic behavior, and essentially a diffusion process controlled by kinetic factors; and the formation of the BMG matrix should be attributed to the rapid quenching of the semi-solid mixture as well as the large glass-forming ability of the remaining melt in the semi-solid mixture.

Modeling of metastable phase formation diagrams for sputtered thin films.

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Chang, Keke; Music, Denis; To Baben, Moritz; Lange, Dennis; Bolvardi, Hamid; Schneider, Jochen M

2016-01-01

A method to model the metastable phase formation in the Cu-W system based on the critical surface diffusion distance has been developed. The driver for the formation of a second phase is the critical diffusion distance which is dependent on the solubility of W in Cu and on the solubility of Cu in W. Based on comparative theoretical and experimental data, we can describe the relationship between the solubilities and the critical diffusion distances in order to model the metastable phase formation. Metastable phase formation diagrams for Cu-W and Cu-V thin films are predicted and validated by combinatorial magnetron sputtering experiments. The correlative experimental and theoretical research strategy adopted here enables us to efficiently describe the relationship between the solubilities and the critical diffusion distances in order to model the metastable phase formation during magnetron sputtering.

Atomistic simulation of fcc—bcc phase transition in single crystal Al under uniform compression

International Nuclear Information System (INIS)

Li Li; Liang Jiu-Qing; Shao Jian-Li; Duan Su-Qing; Li Yan-Fang

2012-01-01

By molecular dynamics simulations employing an embedded atom model potential, we investigate the fcc-to-bcc phase transition in single crystal Al, caused by uniform compression. Results show that the fcc structure is unstable when the pressure is over 250 GPa, in reasonable agreement with the calculated value through the density functional theory. The morphology evolution of the structural transition and the corresponding transition mechanism are analysed in detail. The bcc (011) planes are transited from the fcc (111-bar) plane and the (11-bar1) plane. We suggest that the transition mechanism consists mainly of compression, shear, slid and rotation of the lattice. In addition, our radial distribution function analysis explicitly indicates the phase transition of Al from fcc phase to bcc structure. (condensed matter: structural, mechanical, and thermal properties)

Decomposition of the metastable phase γU in U-7% and U-7% Mo-0.9% Pt

International Nuclear Information System (INIS)

Arico, Sergio F.; Gribaudo, Luis M.

2004-01-01

The 'Reduced Enrichment for Research and Test Reactors' is an international project for the development of a nuclear fuel with high density in uranium capable to get a great neutron flux with good capacity for being reprocessed. One of the candidates is a fuel containing U-Mo alloy powder, as bcc metastable phase γ, dispersed in Al powder. In order to know the influence of Pt as a stabilizing element two U-7 wt.% Mo alloys are studied, one of them with 0.9 wt.% Pt. They were fabricated in an arc furnace and both homogenized in composition during 2 h at 1000 C degrees. Then, isothermal treatments at 480, 430 and 350 C degrees were performed at times between 1 and 177 h. The decomposition of the γ phase was studied by metallography and X-ray diffraction analysis. Adding Pt, the start of the decomposition of the γ phase is delayed, but the initial grain size of the alloys is an important variable which has also to be considered. (author) [es

Phase transformation of metastable cubic γ-phase in U-Mo alloys

International Nuclear Information System (INIS)

Sinha, V.P.; Hegde, P.V.; Prasad, G.J.; Dey, G.K.; Kamath, H.S.

2010-01-01

Over the past decade considerable efforts have been put by many fuel designers to develop low enriched uranium (LEU 235 ) base U-Mo alloy as a potential fuel for core conversion of existing research and test reactors which are running on high enriched uranium (HEU > 85%U 235 ) fuel and also for the upcoming new reactors. U-Mo alloy with minimum 8 wt% molybdenum shows excellent metastability with cubic γ-phase in cast condition. However, it is important to characterize the decomposition behaviour of metastable cubic γ-uranium in its equilibrium products for in reactor fuel performance point of view. The present paper describes the phase transformation behaviour of cubic γ-uranium phase in U-Mo alloys with three different molybdenum compositions (i.e. 8 wt%, 9 wt% and 10 wt%). U-Mo alloys were prepared in an induction melting furnace and characterized by X-ray diffraction (XRD) method for phase determination. Microstructures were developed for samples in as cast condition. The alloys were hot rolled in cubic γ-phase to break the cast structure and then they were aged at 500 o C for 68 h and 240 h, so that metastable cubic γ-uranium will undergo eutectoid decomposition to form equilibrium phases of orthorhombic α-uranium and body centered tetragonal U 2 Mo intermetallic compound. U-Mo alloy samples with different ageing history were then characterized by XRD for phase and development of microstructure.

Stable, metastable, and kinetically trapped amyloid aggregate phases.

Science.gov (United States)

Miti, Tatiana; Mulaj, Mentor; Schmit, Jeremy D; Muschol, Martin

2015-01-12

Self-assembly of proteins into amyloid fibrils plays a key role in a multitude of human disorders that range from Alzheimer's disease to type II diabetes. Compact oligomeric species, observed early during amyloid formation, are reported as the molecular entities responsible for the toxic effects of amyloid self-assembly. However, the relation between early-stage oligomeric aggregates and late-stage rigid fibrils, which are the hallmark structure of amyloid plaques, has remained unclear. We show that these different structures occupy well-defined regions in a peculiar phase diagram. Lysozyme amyloid oligomers and their curvilinear fibrils only form after they cross a salt and protein concentration-dependent threshold. We also determine a boundary for the onset of amyloid oligomer precipitation. The oligomeric aggregates are structurally distinct from rigid fibrils and are metastable against nucleation and growth of rigid fibrils. These experimentally determined boundaries match well with colloidal model predictions that account for salt-modulated charge repulsion. The model also incorporates the metastable and kinetic character of oligomer phases. Similarities and differences of amyloid oligomer assembly to metastable liquid-liquid phase separation of proteins and to surfactant aggregation are discussed.

Influence of the intermediate bcc phase on the evolution of superfluid inclusions in hcp matrix 3He-4He

International Nuclear Information System (INIS)

Birchenko, A.P.; Mikhin, N.P.; Neoneta, A.S.; Rudavskij, Eh.Ya.; Fisun, Ya.Yu.

2016-01-01

The evolution of liquid inclusions which are formed in the hcp matrix by rapid cooling of the 3 He- 4 He solution containing 1.05% 3 He was studied by pulse NMR. The diffusion coefficient of 3 He in the liquid was measured by two-pulses spin-echo method during evolution of the inclusions. Measurements were carried out at 1.67 K which corresponds to the bcc phase existence in the phase diagram, as well as at 1.38 K, where the bcc phase is absent. It is found that in the process of the evolution, in both cases the size of the liquid inclusions is less than diffusion length and so the diffusion is restricted. The measured restricted dif-fusion coefficient allowed to find the characteristic size of the inclusions. In the first case, during the evolution of liquid inclusions, dendrites of intermediate bcc phase is forming and the inclusions are separating into a lot of smaller droplets. Due to the rapid growth of the bcc dendrites, the droplet size decreases rapidly, and the process comes to disappearance of bcc phase and an amorphous state appearance. The results obtained by measuring the diffusion coefficient, correlated with the behavior of the spin-lattice relaxation time in such a system. In the second case at a lower temperature bcc phase is not formed, and the size of the liquid inclusions decreases very slow until the completion of their solidification.

Hydrogen storage performance of Ti-V-based BCC phase alloys with various Fe content

International Nuclear Information System (INIS)

Yu, X.B.; Feng, S.L.; Wu, Z.; Xia, B.J.; Xu, N.X.

2005-01-01

The effect of Fe content on hydrogen storage characteristics of Ti-10Cr-18Mn-(32-x)V-xFe (x = 0, 2, 3, 4, 5) alloys has been investigated at 353 K. The X-ray diffraction (XRD) patterns and scanning electron microscopy (SEM) images of the alloys present BCC and C14 two-phase structures for all of the Fe-containing alloys. With the increasing Fe content, the lattice parameters of the BCC phase decrease, which results in an increase of the hydrogen desorption plateau pressure of the alloys. Among the studied alloys, Ti-10Cr-18Mn-27V-5Fe alloy exhibits the smallest PCT plateau slope and a more suitable plateau pressure (0.1 MPa equ <1 MPa). The maximum and effective capacities of the alloy are 3.32 wt.% and 2.26 wt.%, respectively, which are higher than other reported Fe-containing BCC phase alloys. In addition, the V/Fe ratio in this alloy is close to that of (VFe) alloy, whose cost is much lower than that of pure V

Emergence of the bcc Phase and Phase Transition in Be through Phonon Quasiparticle Calculations

Science.gov (United States)

Zhang, D. B., Sr.; Wentzcovitch, R. M.

2016-12-01

Beryllium (Be) is an important material with applications in a number of areas ranging from aerospace components to X-ray equipment. Yet a precise understanding of the phase diagram of Be remains elusive. We have investigated the phase stability of Be using a recently developed hybrid free energy computation method that accounts for anharmonic effects by invoking phonon quasiparticle properties. We find that the hcp to bcc transition occurs near the melting curve at 0

Elastic-modulus enhancement during room-temperature aging and its suppression in metastable Ti–Nb-Based alloys with low body-centered cubic phase stability

International Nuclear Information System (INIS)

Tane, M.; Hagihara, K.; Ueda, M.; Nakano, T.; Okuda, Y.

2016-01-01

Changes in the elastic properties during room-temperature aging (RT aging) of metastable Ti–Nb-based alloy single crystals with low body-centered cubic (bcc)-phase stability were investigated. The elastic stiffness components of Ti–Nb–Ta–Zr alloys with different Nb concentrations were measured by resonant ultrasound spectroscopy during RT aging; the results revealed that shear moduli c ′ and c 44 were increased by RT aging. In the alloy with the lowest Nb concentration, i.e., with the lowest bcc phase stability, shear moduli c ′ and c 44 were enhanced by the largest amount. The increase rates were ∼5% for 1.1 × 10 7  s (127 days), whereas the bulk modulus was hardly changed by aging. In Ti–Nb–Ta–Zr–O alloys with different oxygen concentrations, shear moduli c ′ and c 44 of the alloy with the lowest oxygen concentration increased most significantly. Moreover, the electrical resistivity of Ti–Nb–Ta–Zr and Ti–Nb–Ta–Zr–O alloys was increased by RT aging. Importantly, the enhancements of shear moduli and electrical resistivity were suppressed by increases in the bcc-phase stability (i.e., increase in the Nb concentration) and oxygen concentration; these factors are known to suppress ω (hexagonal) phase formation. However, transmission electron microscopy (TEM) observations revealed that only a diffuse ω structure—an ω-like lattice distortion—was formed after RT aging. On the basis of alloying element effects, TEM observations, and analysis of the changes in elastic properties by using a micromechanics model, it was deduced that the enhancements of shear moduli and electrical resistivity were possibly caused by the formation of a diffuse ω structure.

Nature of phase transitions in crystalline and amorphous GeTe-Sb2Te3 phase change materials.

Science.gov (United States)

Kalkan, B; Sen, S; Clark, S M

2011-09-28

The thermodynamic nature of phase stabilities and transformations are investigated in crystalline and amorphous Ge(1)Sb(2)Te(4) (GST124) phase change materials as a function of pressure and temperature using high-resolution synchrotron x-ray diffraction in a diamond anvil cell. The phase transformation sequences upon compression, for cubic and hexagonal GST124 phases are found to be: cubic → amorphous → orthorhombic → bcc and hexagonal → orthorhombic → bcc. The Clapeyron slopes for melting of the hexagonal and bcc phases are negative and positive, respectively, resulting in a pressure dependent minimum in the liquidus. When taken together, the phase equilibria relations are consistent with the presence of polyamorphism in this system with the as-deposited amorphous GST phase being the low entropy low-density amorphous phase and the laser melt-quenched and high-pressure amorphized GST being the high entropy high-density amorphous phase. The metastable phase boundary between these two polyamorphic phases is expected to have a negative Clapeyron slope. © 2011 American Institute of Physics

Cooperative photoinduced metastable phase control in strained manganite films

Science.gov (United States)

Zhang, Jingdi; Tan, Xuelian; Liu, Mengkun; Teitelbaum, S. W.; Post, K. W.; Jin, Feng; Nelson, K. A.; Basov, D. N.; Wu, Wenbin; Averitt, R. D.

2016-09-01

A major challenge in condensed-matter physics is active control of quantum phases. Dynamic control with pulsed electromagnetic fields can overcome energetic barriers, enabling access to transient or metastable states that are not thermally accessible. Here we demonstrate strain-engineered tuning of La2/3Ca1/3MnO3 into an emergent charge-ordered insulating phase with extreme photo-susceptibility, where even a single optical pulse can initiate a transition to a long-lived metastable hidden metallic phase. Comprehensive single-shot pulsed excitation measurements demonstrate that the transition is cooperative and ultrafast, requiring a critical absorbed photon density to activate local charge excitations that mediate magnetic-lattice coupling that, in turn, stabilize the metallic phase. These results reveal that strain engineering can tune emergent functionality towards proximal macroscopic states to enable dynamic ultrafast optical phase switching and control.

Solid-liquid interface free energies of pure bcc metals and B2 phases

Science.gov (United States)

Wilson, S. R.; Gunawardana, K. G. S. H.; Mendelev, M. I.

2015-04-01

The solid-liquid interface (SLI) free energy was determined from molecular dynamics (MD) simulation for several body centered cubic (bcc) metals and B2 metallic compounds (space group: P m 3 ¯ m ; prototype: CsCl). In order to include a bcc metal with a low melting temperature in our study, a semi-empirical potential was developed for Na. Two additional synthetic "Na" potentials were also developed to explore the effect of liquid structure and latent heat on the SLI free energy. The obtained MD data were compared with the empirical Turnbull, Laird, and Ewing relations. All three relations are found to predict the general trend observed in the MD data for bcc metals obtained within the present study. However, only the Laird and Ewing relations are able to predict the trend obtained within the sequence of "Na" potentials. The Laird relation provides the best prediction for our MD data and other MD data for bcc metals taken from the literature. Overall, the Laird relation also agrees well with our B2 data but requires a proportionality constant that is substantially different from the bcc case. It also fails to explain a considerable difference between the SLI free energies of some B2 phases which have nearly the same melting temperature. In contrast, this difference is satisfactorily described by the Ewing relation. Moreover, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data.

Structural transformation in mechanosynthesized bcc Fe-Al-Si(Ge) solid solutions during heating

International Nuclear Information System (INIS)

Kubalova, L.M.; Sviridov, I.A.; Vasilyeva, O.Ya.; Fadeeva, V.I.

2007-01-01

X-ray diffractometry and Moessbauer spectroscopy study of Fe 50 Al 25 Si 25 and Fe 50 Al 25 Ge 25 alloys obtained by mechanical alloying (MA) of elementary powders was carried out. Phase transformation during heating of synthesized products was studied using differential scanning calorimetry (DSC). After 2.5 h of MA monophase alloys containing bcc Fe(Al, Ge) solid solutions Fe(Al, Si) are formed. Fe(Al, Si) is partially ordered B2 type and Fe(Al, Ge) is completely disordered. DSC curves of synthesized alloys displayed the presence of exothermal peaks caused by phase transformation. The metastable Fe(Al, Si) solid solution transformed into FeAl 1-x Si x (B2) and FeSi 1-x Al x (B20) equilibrium phases. The Fe(Al, Ge) solid solution transformed into equilibrium phases through intermediate stage of Fe 6 Ge 3 Al 2 metastable phase formation. The Fe 6 Ge 3 Al 2 phase dissociated into three equilibrium phases: FeAl 1-x Ge x (B2), χ-Fe 6 Ge 5 and η-Fe 13 (Ge, Al) 8 (B8 2 ). The structure of Fe 6 Ge 3 Al 2 was calculated by Rietveld method, the distribution of Al and Ge in the elementary cell and its parameters were calculated. Moessbauer study showed that Fe(Al, Si) and Fe(Al, Ge) solid solutions are paramagnetic. In the equilibrium state the alloy containing Si is also paramagnetic while the alloy with Ge showed ferromagnetic properties

Phase transition in metastable perovskite Pb(AlNb)0,5O3

International Nuclear Information System (INIS)

Zhabko, T.E.; Olekhnovich, N.M.; Shilin, A.D.

1987-01-01

Dielectric properties of metastable perovskite Pb(AlNb) 0.5 O 3 and X-ray temperature investigations of both perovskite and pyrochlore modifications of the given compound are studied. Samples with the perovskite structure are prepared from the pyrochlorephase at 4-5 GPa pressure and 1170-1270 K. Ferroelectric phase transition is shown to occur in the metastable perovskite phase Pb(AlNb) 0.5 O 3 at 170 K

Thermal decomposition of the b.c.c. β-solid solution of titanium alloy containing 6.7 at% Mo, 3 at% Zr, and 1.8 at% Sn. 1

International Nuclear Information System (INIS)

Zakharova, M.I.; Khundzhua, A.K.; Kertesz, L.; Szasz, A.

1981-01-01

Changes in the crystal structure of the titanium alloy, containing 6.7 at% Mo, 3 at% Zr, and 1.8 at% Sn, during thermal decomposition are followed by means of X-ray and electron diffraction methods. Parallel to these tests the alteration in the electron structure and chemical bonds of the alloy are investigated with the help of the soft-x-ray emission (SXES) method. Attention is focussed on the at room temperature not equilibrated b.c.c. β-solid solution, on the metastable transition phase ω, and on the equilibrium phase α. (author)

Novel criterion for formation of metastable phase from undercooled melt

International Nuclear Information System (INIS)

Kuribayashi, Kazuhiko; Nagashio, Kosuke; Niwata, Kenji; Kumar, M.S. Vijaya; Hibiya, Taketoshi

2007-01-01

Undercooling a melt facilitates the preferential nucleation of a metastable phase. In the present study, the formation of metastable phases from undercooled melts was considered from the viewpoint of the competitive nucleation criterion. The classical nucleation theory shows us that the most critical factor for forming a critical nucleus is the interface free energy σ. Furthermore, Spaepen's negentropic model on σ generated the role of the scaling factor α that depends on the polyhedral order in the liquid and solid phases prominent in simple liquids such as the melt of monoatomic metals. In ionic materials such as oxides, however, in which oxygen polyhedrons including a cation at their center are the structural units both in the solid and liquid phases, the entropy of fusion, rather than α, can be expected to become dominant in the determination of σ. In accordance with this idea, using REFeO 3 as the model material (where RE denotes rare-earth elements) the entropy-undercooling regime criterion was proposed and verified

NiFe epitaxial films with hcp and fcc structures prepared on bcc-Cr underlayers

Energy Technology Data Exchange (ETDEWEB)

Higuchi, Jumpei, E-mail: higuchi@futamoto.elect.chuo-u.ac.jp [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Ohtake, Mitsuru; Sato, Yoichi [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Kirino, Fumiyoshi [Graduate School of Fine Arts, Tokyo National University of Fine Arts and Music, 12-8 Ueno-koen, Taito-ku, Tokyo 110-8714 (Japan); Futamoto, Masaaki [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan)

2011-09-30

NiFe epitaxial films are prepared on Cr(211){sub bcc} and Cr(100){sub bcc} underlayers grown hetero-epitaxially on MgO single-crystal substrates by ultra-high vacuum rf magnetron sputtering. The film growth behavior and the crystallographic properties are studied by reflection high energy electron diffraction and pole figure X-ray diffraction. Metastable hcp-NiFe(11-bar 00) and hcp-NiFe(112-bar 0) crystals respectively nucleate on Cr(211){sub bcc} and Cr(100){sub bcc} underlayers, where the hcp-NiFe crystals are stabilized through hetero-epitaxial growth. The hcp-NiFe(11-bar 00) crystal is a single-crystal with the c-axis parallel to the substrate surface, whereas the hcp-NiFe(112-bar 0) crystal is a bi-crystal with the respective c-axes lying in plane and perpendicular each other. With increasing the film thickness, the hcp structure in the NiFe films starts to transform into more stable fcc structure by atomic displacement parallel to the hcp(0001) close packed plane. The resulting films consist of hcp and fcc crystals.

NiFe epitaxial films with hcp and fcc structures prepared on bcc-Cr underlayers

International Nuclear Information System (INIS)

Higuchi, Jumpei; Ohtake, Mitsuru; Sato, Yoichi; Kirino, Fumiyoshi; Futamoto, Masaaki

2011-01-01

NiFe epitaxial films are prepared on Cr(211) bcc and Cr(100) bcc underlayers grown hetero-epitaxially on MgO single-crystal substrates by ultra-high vacuum rf magnetron sputtering. The film growth behavior and the crystallographic properties are studied by reflection high energy electron diffraction and pole figure X-ray diffraction. Metastable hcp-NiFe(11-bar 00) and hcp-NiFe(112-bar 0) crystals respectively nucleate on Cr(211) bcc and Cr(100) bcc underlayers, where the hcp-NiFe crystals are stabilized through hetero-epitaxial growth. The hcp-NiFe(11-bar 00) crystal is a single-crystal with the c-axis parallel to the substrate surface, whereas the hcp-NiFe(112-bar 0) crystal is a bi-crystal with the respective c-axes lying in plane and perpendicular each other. With increasing the film thickness, the hcp structure in the NiFe films starts to transform into more stable fcc structure by atomic displacement parallel to the hcp(0001) close packed plane. The resulting films consist of hcp and fcc crystals.

Understanding metastable phase transformation during crystallization of RDX, HMX and CL-20: experimental and DFT studies.

Science.gov (United States)

Ghosh, Mrinal; Banerjee, Shaibal; Shafeeuulla Khan, Md Abdul; Sikder, Nirmala; Sikder, Arun Kanti

2016-09-14

Multiphase growth during crystallization severely affects deliverable output of explosive materials. Appearance and incomplete transformation of metastable phases are a major source of polymorphic impurities. This article presents a methodical and molecular level understanding of the metastable phase transformation mechanism during crystallization of cyclic nitramine explosives, viz. RDX, HMX and CL-20. Instantaneous reverse precipitation yielded metastable γ-HMX and β-CL-20 which undergo solution mediated transformation to the respective thermodynamic forms, β-HMX and ε-CL-20, following 'Ostwald's rule of stages'. However, no metastable phase, anticipated as β-RDX, was evidenced during precipitation of RDX, which rather directly yielded the thermodynamically stable α-phase. The γ→β-HMX and β→ε-CL-20 transformations took 20 and 60 minutes respectively, whereas formation of α-RDX was instantaneous. Density functional calculations were employed to identify the possible transition state conformations and to obtain activation barriers for transformations at wB97XD/6-311++G(d,p)(IEFPCM)//B3LYP/6-311G(d,p) level of theory. The computed activation barriers and lattice energies responsible for transformation of RDX, HMX and CL-20 metastable phases to thermodynamic ones conspicuously supported the experimentally observed order of phase stability. This precise result facilitated an understanding of the occurrence of a relatively more sensitive and less dense β-CL-20 phase in TNT based melt-cast explosive compositions, a persistent and critical problem unanswered in the literature. The crystalline material recovered from such compositions revealed a mixture of β- and ε-CL-20. However, similar compositions of RDX and HMX never showed any metastable phase. The relatively long stability with the highest activation barrier is believed to restrict complete β→ε-CL-20 transformation during processing. Therefore a method is suggested to overcome this issue.

Dynamics of the HCP/BCC phase transition and of the diffusion in zirconium: a model based on a tight-binding potential

International Nuclear Information System (INIS)

Willaime, F.

1991-09-01

We have developed an N-body interatomic potential, based on the second moment approximation of the tight-binding scheme, by fitting its four adjustable parameters to the cohesive energy, atomic volume, and elastic constants of hcp-Zr. We then showed that various properties of this potential compare favorably with those of zirconium in both the low temperatures hcp phase and the high temperature bcc phase. Such is the case in particular for the elastic constants, the phonon dispersion curves, the thermal expansion, and the melting temperature. We reproduced by molecular dynamics (MD) simulations on this potential the hcp/bcc phase transformation in both ways. It indeed occurs following the mechanism predicted by Burgers. We find a vibrational entropy of transformation equal to 0.13 k B . Our calculations suggest that in real zirconium the electronic contribution to the transformation entropy is important. We show that some interatomic potential lead to a higher value of the vibrational entropy in the hcp phase than in the bcc phase. We specified the dynamics of the vacancy migration in the bcc phase. The atomic jumps are almost exclusively nearest neighbour ones. The walk of the vacancy becomes strongly correlated at high temperatures. The vacancy jump frequency is very large and has a perfectly arrhenian behaviour. There is no evicence of a dynamical lowering of the vacancy migration barrier: the static and dynamic values of the vacancy migration energy are almost equal, both being unusually small (0.3 eV). The self diffusion coefficent of our model for the vacancy mechanism reproduces an anomalous fast diffusion close to that measured experimentally in bcc-Zr. In our model at high temperatures the time interval between successive jumps is almost equal to the time of flight. The migration events will therefore influence the formation of the vacancies [fr

Planktic foraminifera form their shells via metastable carbonate phases.

Science.gov (United States)

Jacob, D E; Wirth, R; Agbaje, O B A; Branson, O; Eggins, S M

2017-11-02

The calcium carbonate shells of planktic foraminifera provide our most valuable geochemical archive of ocean surface conditions and climate spanning the last 100 million years, and play an important role in the ocean carbon cycle. These shells are preserved in marine sediments as calcite, the stable polymorph of calcium carbonate. Here, we show that shells of living planktic foraminifers Orbulina universa and Neogloboquadrina dutertrei originally form from the unstable calcium carbonate polymorph vaterite, implying a non-classical crystallisation pathway involving metastable phases that transform ultimately to calcite. The current understanding of how planktic foraminifer shells record climate, and how they will fare in a future high-CO 2 world is underpinned by analogy to the precipitation and dissolution of inorganic calcite. Our findings require a re-evaluation of this paradigm to consider the formation and transformation of metastable phases, which could exert an influence on the geochemistry and solubility of the biomineral calcite.

Impact of Intragranular Substructure Parameters on the Forming Limit Diagrams of Single-Phase B.C.C. Steels

Directory of Open Access Journals (Sweden)

Gérald Franz

2013-11-01

Full Text Available An advanced elastic-plastic self-consistent polycrystalline model, accounting for intragranular microstructure development and evolution, is coupled with a bifurcation-based localization criterion and applied to the numerical investigation of the impact of microstructural patterns on ductility of single-phase steels. The proposed multiscale model, taking into account essential microstructural aspects, such as initial and induced textures, dislocation densities, and softening mechanisms, allows us to emphasize the relationship between intragranular microstructure of B.C.C. steels and their ductility. A qualitative study in terms of forming limit diagrams for various dislocation networks, during monotonic loading tests, is conducted in order to analyze the impact of intragranular substructure parameters on the formability of single-phase B.C.C. steels.

Vacancy formation enthalpies in bcc and fcc FeCo by positron annihilation

International Nuclear Information System (INIS)

Jackman, J.A.; Kim, S.M.; Buyers, W.J.L.

1982-01-01

A long slit angular correlation apparatus was used to measure the peak coincidence count rate in stoichiometric FeCo from 290 K to 1510 K. The count rate did not change significantly at the order-disorder phase transition (1008 K), but decreased sharply by 3.2% at the bcc-fcc phase transition at 1258 K. The threshold temperatures for the trapping of positrons in vacancies are measured to be 1125 K for the bcc phase and 1260 K for the fcc phase. The vacancy formation enthalpies in the bcc and fcc phases are determined to be 1.45 +- 0.05 eV and 1.63 +- 0.05 eV. The activation energies for self-diffusion have been estimated from the threshold temperatures, and are found to be 2.45 eV and 2.74 eV for the bcc and fcc phases respectively. (Auth.)

Photoelectrochemical properties of orthorhombic and metastable phase SnS nanocrystals synthesized by a facile colloidal method

Energy Technology Data Exchange (ETDEWEB)

Huang, Po-Chia [Department of Materials Science and Engineering, National Cheng Kung University, Tainan 701, Taiwan, ROC (China); Huang, Jow-Lay [Department of Materials Science and Engineering, National Cheng Kung University, Tainan 701, Taiwan, ROC (China); Department of Chemical and Materials Engineering, National University of Kaohsiung, Kaohsiung 81148, Taiwan, ROC (China); Center for Micro/Nano Science and Technology, National Cheng Kung University, Tainan 70101, Taiwan, ROC (China); Wang, Sheng-Chang; Shaikh, Muhammad Omar [Department of Mechanical Engineering, Southern Taiwan University of Science and Technology, Tainan 710, Taiwan, ROC (China); Lin, Chia-Yu [Department of Chemical Engineering, National Cheng Kung University, Tainan 701, Taiwan, ROC (China)

2015-12-01

SnS of orthorhombic (OR) and metastable (SnS) phases were synthesized by using a simple and facile colloidal method. The tin precursor was synthesized using tin oxide (SnO) and oleic acid (OA), while the sulfur precursor was prepared using sulfur powder (S) and oleyamine (OLA). The sulfur precursor was injected into the tin precursor and the prepared SnS nanocrystals were precipitated at a final reaction temperature of 180 °C. The results show that hexamethyldisilazane (HMDS) can be successfully used as a surfactant to synthesize monodisperse 20 nm metastable SnS nanoparticles, while OR phase SnS nanosheets were obtained without HMDS. The direct bandgap observed for the metastable SnS phase is higher (1.66 eV) as compared to the OR phase (1.46 eV). The large blueshift in the direct bandgap of metastable SnS is caused by the difference in crystal structure. The blueshift in the direct band gap value for OR-SnS could be explained by quantum confinement in two dimensions in the very thin nanosheets. SnS thin films used as a photo anode in a photoelectrochemical (PEC) cell were prepared by spin coating on the fluorine-doped tin oxide (FTO) substrates. The photocurrent density of the SnS (metastable SnS)/FTO and SnS (OR)/FTO are 191.8 μA/cm{sup 2} and 57.61 μA/cm{sup 2} at an applied voltage of − 1 V at 150 W, respectively. These narrow band gap and low cost nanocrystals can be used for applications in future optoelectronic devices. - Highlights: • A facile method to synthesize two different phases of SnS having different morphological and optical properties. • The phases and morphologies of SnS nanocrystal can be controlled by adding capping surfactant hexamethyldisilazane (HMDS). • As we know, this is the first metastable SnS photoanode for application in a photoelectrochemical cell.

Vacancy-mediated fcc/bcc phase separation in Fe1 -xNix ultrathin films

Science.gov (United States)

Menteş, T. O.; Stojić, N.; Vescovo, E.; Ablett, J. M.; Niño, M. A.; Locatelli, A.

2016-08-01

The phase separation occurring in Fe-Ni thin films near the Invar composition is studied by using high-resolution spectromicroscopy techniques and density functional theory calculations. Annealed at temperatures around 300 ∘C ,Fe0.70Ni0.30 films on W(110) break into micron-sized bcc and fcc domains with compositions in agreement with the bulk Fe-Ni phase diagram. Ni is found to be the diffusing species in forming the chemical heterogeneity. The experimentally determined energy barrier of 1.59 ±0.09 eV is identified as the vacancy formation energy via density functional theory calculations. Thus, the principal role of the surface in the phase separation process is attributed to vacancy creation without interstitials.

Phonon dispersion curves of BCC Ba

International Nuclear Information System (INIS)

Mizuki, J.; Stassis, C.; Zarestky, J.

1985-01-01

Ba, as well as Sr and Ca, is a divalent alkaline earth metal. At room temperature and ambient pressure, the structure of Ba is bcc, whereas that of Sr and Ca is fcc. Under pressure, the bcc phase of Ba transforms to an hcp structure at 55 kbar. Also, at 37 kbar Ba becomes a superconductor with T/sub c/ = 0.06 K. These properties are highly dependent on the position of the d bands relative to the Fermi level. Experimental investigation of the elastic and lattice dynamical properties of these metals has been hindered by difficulties in growing single crystals. However, recently the authors were able to grow several single crystals of bcc Ba of sufficient volume for inelastic neutron scattering experiments. Some of the results are summarized here

Allotropic transformation bcc in equilibrium hcp in zirconium

International Nuclear Information System (INIS)

Akhtar, A.

1976-01-01

The allotropic transformation hcp(α) in equilibrium bcc(β) was examined in crystal bar zirconium. The β → α transformation is massive type in melt grown crystals of β--Zr. Upon thermal cycling through α → β → α the bcc → hcp transformation occurs frequently through a shear process and less frequently through a massive transformation. The presence of α → β transformation substructure may favor the operation of the shear mode. The hcp → bcc phase change occurs through a massive transformation. A lack of transformation memory is associated with the process of thermal cycling. 11 fig., 3 tables

Two new Np--Ga phases: α-NpGa2 and metastable m-NpGa2

International Nuclear Information System (INIS)

Giessen, B.C.; Elliott, R.O.

1976-01-01

Following an earlier study of metastable Np-rich Np--Ga alloys, rapidly quenched Np--Ga alloys with 63 to 80 at. pct. Ga were prepared and studied. Two new NpGa 2 phases, both with an AlB 2 type structure, were found: α-NpGa 2 , with a = 4.246A, c = 4.060A, c/a = 0.956, and m-NpGa 2 , with a = 4.412A, c = 3.642A, c/a = 0.825. While m-NpGa 2 was observed only in very fast quenched (splat cooled) samples and appears to be metastable, α-NpGa 2 is probably an equilibrium phase. In a splat cooled alloy with 75 at. pct. Ga, another, unidentified, metastable phase was observed. Crystal chemical discussions of atomic volumes, interatomic distances and axial ratios are given; the volume difference between the two forms of NpGa 2 is correlated with a valence change of Np

Evolution of metastable phases in silicon during nanoindentation: mechanism analysis and experimental verification

Energy Technology Data Exchange (ETDEWEB)

Mylvaganam, K [Centre for Advanced Materials Technology, University of Sydney, NSW 2006 (Australia); Zhang, L C [School of Mechanical and Manufacturing Engineering, University of New South Wales, NSW 2052 (Australia); Eyben, P; Vandervorst, W [IMEC, Kapeldreef 75, B-3001 Leuven (Belgium); Mody, J, E-mail: k.mylvaganam@usyd.edu.a, E-mail: Liangchi.zhang@unsw.edu.a, E-mail: eyben@imec.b, E-mail: jamody@imec.b, E-mail: vdvorst@imec.b [KU Leuven, Electrical Engineering Department, INSYS, Kasteelpark Arenberg 10, B-3001 Leuven (Belgium)

2009-07-29

This paper explores the evolution mechanisms of metastable phases during the nanoindentation on monocrystalline silicon. Both the molecular dynamics (MD) and the in situ scanning spreading resistance microscopy (SSRM) analyses were carried out on Si(100) orientation, and for the first time, experimental verification was achieved quantitatively at the same nanoscopic scale. It was found that under equivalent indentation loads, the MD prediction agrees extremely well with the result experimentally measured using SSRM, in terms of the depth of the residual indentation marks and the onset, evolution and dimension variation of the metastable phases, such as {beta}-Sn. A new six-coordinated silicon phase, Si-XIII, transformed directly from Si-I was discovered. The investigation showed that there is a critical size of contact between the indenter and silicon, beyond which a crystal particle of distorted diamond structure will emerge in between the indenter and the amorphous phase upon unloading.

Metastable Amyloid Phases and their Conversion to Mature Fibrils

Science.gov (United States)

Muschol, Martin; Miti, Tatiana; Mulaj, Mentor; Schmit, Jeremy

Self-assembly of proteins into amyloid fibrils plays a key role in both functional biological responses and pathogenic disorders which include Alzheimer's disease and type II diabetes. Amyloid fibril assembly frequently generates compact oligomeric and curvilinear polymeric intermediates which are implicated to be toxic to cells. Yet, the relation between these early-stage oligomeric aggregates and late-stage rigid fibrils, which are the hallmark structure of amyloid plaques, has remained unclear. Our measurements indicate that lysozyme amyloid oligomers and their curvilinear fibrils only form after crossing a salt and protein concentration dependent threshold. These oligomeric aggregates are structurally distinct from rigid fibrils and are metastable against nucleation and growth of rigid fibrils. Our experimental transition boundaries match well with colloidal model predictions accounting for salt-modulated charge repulsion. We also report our preliminary findings on the mechanism by which these metastable oligomeric phases are converted into stable amyloid fibrils.

Multicritical phase diagrams of the Blume-Emery-Griffiths model with repulsive biquadratic coupling including metastable phases: the pair approximation and the path probability method with pair distribution

International Nuclear Information System (INIS)

Keskin, Mustafa; Erdinc, Ahmet

2004-01-01

As a continuation of the previously published work, the pair approximation of the cluster variation method is applied to study the temperature dependences of the order parameters of the Blume-Emery-Griffiths model with repulsive biquadratic coupling on a body centered cubic lattice. We obtain metastable and unstable branches of the order parameters besides the stable branches and phase transitions of these branches are investigated extensively. We study the dynamics of the model by the path probability method with pair distribution in order to make sure that we find and define the metastable and unstable branches of the order parameters completely and correctly. We present the metastable phase diagram in addition to the equilibrium phase diagram and also the first-order phase transition line for the unstable branches of the quadrupole order parameter is superimposed on the phase diagrams. It is found that the metastable phase diagram and the first-order phase boundary for the unstable quadrupole order parameter always exist at the low temperatures which are consistent with experimental and theoretical works

Phase transformations in ion-mixed metastable (GaSb)1/sub 1 -x/(Ge2)/sub x/ semiconducting alloys

International Nuclear Information System (INIS)

Cadien, K.C.; Muddle, B.C.; Greene, J.E.

1984-01-01

Low energy (75--175 eV) Ar + ion bombardment during film deposition has been used to produce well-mixed amorphous GaSb/Ge mixtures which, when annealed, transform first to single phase polycrystalline metastable (GaSb)/sub 1-x/(Ge 2 )/sub x/ alloys before eventually transforming to the equilibrium two-phase state. At 500 0 C, for example, the annealing time t/sub a/ required for the amorphous to crystalline metastable (ACM) transformation was approx.10 min, while t/sub a/ for the crystalline metastable to equilibrium (CME) transformation was >6 h. The exothermic enthalpy of crystallization and the onset temperature of the ACM transition were determined as a function of alloy composition using differential thermal analysis. The thermodynamic data was then used to calculate the surface energy per unit area sigma of the amorphous/metastable-crystal interface. sigma was found to exhibit a minimum between x = 0.3 and 0.4. The driving energy for the transition from the crystalline metastable state to the equilibrium two-phase state was of the order of 0.12 kJ cm -3 while the activation barrier was approx.19 kJ cm -3 . Thus, the metastable alloys, which had average grain sizes of 100--200 nm and a lattice constant which varied linearly with x, exhibited good thermal and temporal stability

On hyper BCC-algebras

OpenAIRE

Borzooei, R. A.; Dudek, W. A.; Koohestani, N.

2006-01-01

We study hyper BCC-algebras which are a common generalization of BCC-algebras and hyper BCK-algebras. In particular, we investigate different types of hyper BCC-ideals and describe the relationship among them. Next, we calculate all nonisomorphic 22 hyper BCC-algebras of order 3 of which only three are not hyper BCK-algebras.

On hyper BCC-algebras

Directory of Open Access Journals (Sweden)

R. A. Borzooei

2006-01-01

Full Text Available We study hyper BCC-algebras which are a common generalization of BCC-algebras and hyper BCK-algebras. In particular, we investigate different types of hyper BCC-ideals and describe the relationship among them. Next, we calculate all nonisomorphic 22 hyper BCC-algebras of order 3 of which only three are not hyper BCK-algebras.

Path-integral Monte Carlo study of phonons in the bcc phase of Helium-3

OpenAIRE

Sorkin, V.; Polturak, E.; Adler, Joan

2006-01-01

Using Path Integral Monte Carlo and the Maximum Entropy method, we calculate the dynamic structure factor of solid He-3 in the bcc phase at a finite temperature of T = 1.6 K and a molar volume of 21.5 cm^3. From the single phonon dynamic structure factor, we obtain both the longitudinal and transverse phonon branches along the main crystalline directions, [001], [011] and [111]. Our results are compared with other theoretical predictions and available experimental data.

Ab initio calculation of the bcc Fe-Al phase diagram including magnetic interactions

International Nuclear Information System (INIS)

Gonzales-Ormeno, Pablo Guillermo; Petrilli, Helena Maria; Schoen, Claudio Geraldo

2006-01-01

The metastable phase diagram of the body-centered cubic-based ordering equilibria in the Fe-Al system has been calculated by the cluster expansion method, through the combination of the full potential-linear augmented plane wave and cluster variation methods. The results are discussed with reference to the effect of including the spin polarizations of Fe in the thermodynamic model

Smarandache hyper BCC-algebra

OpenAIRE

Ahadpanah, A.; Borumand Saeid, A.

2011-01-01

In this paper, we define the Smarandache hyper BCC-algebra, and Smarandache hyper BCC-ideals of type 1, 2, 3 and 4. We state and prove some theorems in Smarandache hyper BCC -algebras, and then we determine the relationships between these hyper ideals.

On a metastable vacuum burning phenomenon

International Nuclear Information System (INIS)

Berezin, V.A.; Tkachev, I.I.; Kuzmin, V.A.; AN SSSR, Moscow. Inst. Yadernykh Issledovanij)

1983-02-01

Equations of motion of an interface between two phases with arbitrary equations of state are obtained. It is found that there may take place a process of metastable vacuum burning. It is shown that under some conditions the process of the new phase bubble expansion is described by the detonation wave equations. Possible cosmological consequences of the metastable phase burning effect are briefly discussed. (author)

Kinetics of disorder-to-fcc phase transition via an intermediate bcc state

International Nuclear Information System (INIS)

Liu Yongsheng; Nie Huifen; Bansil, Rama; Steinhart, Milos; Bang, Joona; Lodge, Timothy P.

2006-01-01

Time-resolved small-angle x-ray scattering measurements reveal that a long-lived intermediate bcc state forms when a poly(styrene-b-isoprene) diblock copolymer solution in an isoprene selective solvent is rapidly cooled from the disordered micellar fluid at high temperature to an equilibrium fcc state. The kinetics of the epitaxial growth of the [111] fcc peak from the [110] bcc peak was obtained by fitting the scattering data to a simple model of the transformation. The growth of the [111] fcc peak agrees with the Avrami model of nucleation and growth kinetics with an exponent n=1.4, as does the initial decay of the [110] bcc peak, with an exponent n=1.3. The data were also found to be in good agreement with the Cahn model of grain boundary nucleation and growth

Is there an ordered tetragonal phase in the Ti3Al-Nb system?

International Nuclear Information System (INIS)

Banerjee, D.

1994-01-01

In a recent series of papers, describing aging transformations in plasma sprayed Ti-24Al-11Nb, Hsiung and co-workers proposed a new ordered tetragonal structure as the first metastable phase to form in a series of transformations from quenched-in B2 to the equilibrium phase. They describe this new phase as a ''DO 3 like tetragonal structure'' with a composition Ti 5 Al 2 Nb, and lattice parameters, a = 0.65 nm and c/a ≅ 1.02. Their unit cell is constituted by 8 bcc unit cells, and the atomic coordinates of their structure are given in Table 1 on this basis. The symmetry of this structure is P4/mm. Though it is not the smallest possible unit cell for the structure, comparison with other bcc binary derivative structures is easily possible on this basis. The atomic coordinates for the latter, for a ternary composition Ti 2 AlNb, are also given. They note that the site occupation for the Hsiung et al. structure is quite distinct from that for a ternary DO 3 phase or any of the other possible bcc derivative structures (neglecting 2 possibilities with 128 or 432 atoms per unit cell(8) and interstitial ordering)

Melting in Two-Dimensional Lennard-Jones Systems: Observation of a Metastable Hexatic Phase

International Nuclear Information System (INIS)

Chen, K.; Kaplan, T.; Mostoller, M.

1995-01-01

Large scale molecular dynamics simulations of two-dimensional melting have been carried out using a recently revised Parrinello-Rahman scheme on massively parallel supercomputers. A metastable state is observed between the solid and liquid phases in Lennard-Jones systems of 36 864 and 102 400 atoms. This intermediate state shows the characteristics of the hexatic phase predicted by the theory of Kosterlitz, Thouless, Halperin, Nelson, and Young

Formation of stable and metastable phases in reciprocal systems PbSe + MI2 = MSe + PbI2 (M = Hg, Mn, Sn)

International Nuclear Information System (INIS)

Odin, I.N.; Grin'ko, V.V.; Kozlovskij, V.F.; Safronov, E.V.; Gapanovich, M.V.

2004-01-01

Using data of differential thermal, X-ray phase and microstructural analyses, phase diagrams of reciprocal systems PbSe + MI 2 = MSe + PbI 2 (M=Hg (1), Mn (2), Sn (3)) were constructed. It was ascertained that the HgSe-PbI 2 diagonal in system 1 is stable. Transformations leading to crystallization of metastable ternary compound formed in the system PbSe-PbI 2 and metastable polytypes of lead iodide in systems 1 and 2 in the range of temperatures from 620 to 685 K were studied. New intermediate metastable phases in systems 1, 2 and 3 were prepared by melt quenching. Crystal lattice parameters of the phases crystallizing in the CdCl 2 structural type were defined [ru

Characterization of Cr-rich Cr-Sb multilayer films: Syntheses of a new metastable phase using modulated elemental reactants

International Nuclear Information System (INIS)

Regus, Matthias; Mankovsky, Sergiy; Polesya, Svitlana; Kuhn, Gerhard; Ditto, Jeffrey; Schürmann, Ulrich; Jacquot, Alexandre; Bartholomé, Kilian; Näther, Christian; Winkler, Markus; König, Jan D.; Böttner, Harald; Kienle, Lorenz; Johnson, David C.; Ebert, Hubert; Bensch, Wolfgang

2015-01-01

The new metastable compound Cr 1+x Sb with x up to 0.6 has been prepared via a thin film approach using modulated elemental reactants and investigated by in-situ X-ray reflectivity, X-ray diffraction, differential scanning calorimetry, energy dispersive X-ray analysis as well as transmission electron microscopy and atomic force microscopy. The new Cr-rich antimonide crystallizes in a structure related to the Ni 2 In-type structure, where the crystallographic position (1/3, 2/3, 3/4) is partially occupied by excess Cr. The elemental layers of the pristine material interdiffused significantly before Cr 1+x Sb crystallized. A change in the activation energy was observed for the diffusion process when crystal growth starts. First-principles electronic structure calculations provide insight into the structural stability, magnetic properties and resistivity of Cr 1+x Sb. - Graphical abstract: 1 amorphous multilayered film 2 interdiffused amorphous film 3 metastable crystalline phase 4 thermodynamic stable phase (and by-product). - Highlights: • Interdiffusion of amorphous Cr and Sb occurs before crystallization. • Crystallization of a new metastable phase Cr 1.6 Sb in Ni 2 In-type structure. • The new Cr-rich phase shows half-metallic behavior

Microstructures and mechanical properties of two-phase alloys based on NbCr{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Chen, K.C.; Kotula, P.G.; Cady, C.M.; Mauro, M.E.; Thoma, D.J.

1999-07-01

A two-phase, NbCrTi alloy (bcc + C15 Laves phase) has been developed using several alloy design methodologies. In efforts to understand processing-microstructure-property relationships, different processing routes were employed. The resulting microstructures and mechanical properties are discussed and compared. Plasma arc melted (PAM) samples served to establish baseline, as-cast properties. In addition, a novel processing technique, involving decomposition of a supersaturated and metastable precursor phase during hot isostatic pressing (HIP), was used to produce a refined, equilibrium two-phase microstructure. Quasi-static compression tests as a function of temperature were performed on both alloy types. Different deformation mechanisms were encountered based upon temperature and microstructure.

Multicritical phase diagrams of the ferromagnetic spin-3/2 Blume-Emery-Griffiths model with repulsive biquadratic coupling including metastable phases: The cluster variation method and the path probability method with the point distribution

Energy Technology Data Exchange (ETDEWEB)

Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr; Canko, Osman [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)

2008-01-15

We study the thermal variations of the ferromagnetic spin-3/2 Blume-Emery-Griffiths (BEG) model with repulsive biquadratic coupling by using the lowest approximation of the cluster variation method (LACVM) in the absence and presence of the external magnetic field. We obtain metastable and unstable branches of the order parameters besides the stable branches and phase transitions of these branches are investigated extensively. The classification of the stable, metastable and unstable states is made by comparing the free energy values of these states. We also study the dynamics of the model by using the path probability method (PPM) with the point distribution in order to make sure that we find and define the metastable and unstable branches of the order parameters completely and correctly. We present the metastable phase diagrams in addition to the equilibrium phase diagrams in the (kT/J, K/J) and (kT/J, D/J) planes. It is found that the metastable phase diagrams always exist at the low temperatures, which are consistent with experimental and theoretical works.

Multicritical phase diagrams of the ferromagnetic spin-3/2 Blume-Emery-Griffiths model with repulsive biquadratic coupling including metastable phases: The cluster variation method and the path probability method with the point distribution

International Nuclear Information System (INIS)

Keskin, Mustafa; Canko, Osman

2008-01-01

We study the thermal variations of the ferromagnetic spin-3/2 Blume-Emery-Griffiths (BEG) model with repulsive biquadratic coupling by using the lowest approximation of the cluster variation method (LACVM) in the absence and presence of the external magnetic field. We obtain metastable and unstable branches of the order parameters besides the stable branches and phase transitions of these branches are investigated extensively. The classification of the stable, metastable and unstable states is made by comparing the free energy values of these states. We also study the dynamics of the model by using the path probability method (PPM) with the point distribution in order to make sure that we find and define the metastable and unstable branches of the order parameters completely and correctly. We present the metastable phase diagrams in addition to the equilibrium phase diagrams in the (kT/J, K/J) and (kT/J, D/J) planes. It is found that the metastable phase diagrams always exist at the low temperatures, which are consistent with experimental and theoretical works

The liquid metastable miscibility gap in Cu-based systems

DEFF Research Database (Denmark)

Curiotto, S.; Greco, R.; Pryds, Nini

2007-01-01

Some Cu-based alloys, like Cu–Co, Cu–Fe and Cu–Co–Fe, display a liquid metastable miscibility gap. When the melt is undercooled below a certain temperature depending on the alloy composition, they present a separation in two liquid phases, followed by coagulation before dendritic solidification....... In order to predict the phase equilibria and the mechanisms of microstructure formation, a determination of the metastable monotectics in the phase diagrams is essential. This paper focuses on the up-to-date findings on the Cu–Co, Cu–Fe and Cu–Co–Fe metastable miscibility gap in the liquid phase...

Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition

Science.gov (United States)

Carlesi, S.; Franchini, A.; Bortolani, V.; Martinelli, S.

1999-05-01

In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fcc structures allows us to prove that the transition from bcc to fcc structure is a first-order transition.

Transportation properties of amorphous state InSb and its metastable middle phase

International Nuclear Information System (INIS)

Cao Xiaowen

1990-09-01

The variation of the substrate temperature induces the metal-semiconductor transition in the condensation InSb films at low temperatrue. The electron conduction is dominant in the metal-type amorphous InSb and the hole in semiconductor-type one. In the metal-type amorphous InSb the electron-electron is correlated under the field above 0.1T in the temperature region of liquid nitrogen. The structure relaxation leads to not only the increase of the short range order but also the change of electron structure in metal-type amorphous InSb. The first conductance jump originates mainly from the increase of Hall mobility of the carrier, i.e. the increase of the short range order, and the system relaxes from the liquid-like to the lattice-like amorphous state. The three types of the crystallization phase transition for the metal-type amorphous InSb present obviously different transportation behaviours. Both metal-type amorphous state and metastable middle phase of InSb all are one of superconducting system with the lowest carrier concentration (n 0 ∼10 18 cm -3 ). Superconducting T c of the metastable middle phase is related to the state density near Fermi surface, i.e. the higher T c corresponds to the higher state density. The quasi-two-dimensional structure is favourable to superconductivity

Premelting hcp to bcc Transition in Beryllium

Science.gov (United States)

Lu, Y.; Sun, T.; Zhang, Ping; Zhang, P.; Zhang, D.-B.; Wentzcovitch, R. M.

2017-04-01

Beryllium (Be) is an important material with wide applications ranging from aerospace components to x-ray equipment. Yet a precise understanding of its phase diagram remains elusive. We have investigated the phase stability of Be using a recently developed hybrid free energy computation method that accounts for anharmonic effects by invoking phonon quasiparticles. We find that the hcp → bcc transition occurs near the melting curve at 0 materials.

Structural properties and stability of the bcc and omega phases in the Zr-Nb system. Pt. II. Composition dependence of the lattice parameters

International Nuclear Information System (INIS)

Grad, G.B.; Guillermet, A.F.; Pieres, J.J.; Cuello, G.J.; Consejo Nacional de Investigaciones Cientificas y Tecnicas, Buenos Aires; Universidad Nacional del Comahue

1996-01-01

For pt.I see Guillermet, A.F., J. Nucl. Mater., vol.218, p.236-46, 1995. This paper deals with the composition dependence of the lattice parameters of the bcc and omega phases of the Zr-Nb system. The experimental part of the work comprises neutron scattering experiments on a Zr-10 at.% Nb alloy in the as-quenched state and after successive aging treatments at 773 K. This new information is combined with an extensive review of the available data, and a detailed analysis is performed of the effects of composition and heat-treatment upon the lattice parameters a Ω and c Ω of the omega phase and the lattice-parameter relations between bcc and omega. A striking behaviour is detected in the variation of a Ω with composition in low-Nb alloys. (orig.)

High Temperature Magneto-Elastic Instability of Dislocations in bcc Iron

International Nuclear Information System (INIS)

Dudarev, S.; Bullough, R.; Gilbert, M.; Derlet, P.

2007-01-01

Full text of publication follows: Density functional calculations show that the low temperature structure of self-interstitial defects in iron is fundamentally different from the structure of self-interstitial defects in all the other bcc metals. The origin of this anomaly is associated with the magnetic part of the cohesive energy of iron, where the Stoner exchange term stabilizes the body centred cubic phase, and where the magnetic part of energy is strongly affected by the large strain associated with the core region of an interstitial defect. At elevated temperatures magnetic excitations erode the stability of the bcc phase, giving rise to the gradual softening of the 110 transverse acoustic phonon modes and to the α-γ bcc-fcc martensitic phase transition occurring at 912 deg. C at normal pressure. Elastic moduli of bcc iron vary as a function of temperature with c' = (C 11 - c 12 )/2 vanishing at the α-γ transition point. This has significant effects on the magnitude of both the elastic interactions between dislocations and other defects in the material and on the intrinsic structural stability of the dislocations and other defects themselves. To evaluate structural stability of defects at elevated temperatures we investigate elastic self-energies of dislocations in the continuum anisotropic elasticity approximation. We also develop atomistic models of dislocations and point defects based on a generalised form of the magnetic potential. By varying the magnetic part of the potential we are able to reproduce the experimentally observed variation of elastic moduli as a function of temperature, and assess relative stability of various types of defect structures. Our analysis shows that, in complete contrast to other straight dislocations, the elastic self-energy of straight 100 edge dislocations actually sharply decreases as we approach the α-γ transition, indicating that this surprising fact is a probable explanation of the frequent observation of the 100

Deformation mechanisms induced under high cycle fatigue tests in a metastable austenitic stainless steel

Energy Technology Data Exchange (ETDEWEB)

Roa, J.J., E-mail: joan.josep.roa@upc.edu [CIEFMA-Departament de Ciència dels Materials i Enginyeria Metallúrgica, ETSEIB, Universitat Politècnica de Catalunya, Avda. Diagonal 647, 08028 Barcelona (Spain); CRnE, Campus Diagonal Sud, Edificio C’, Universitat Politècnica de Catalunya, C/ Pascual i Vila 15, 08028 Barcelona (Spain); Fargas, G. [CIEFMA-Departament de Ciència dels Materials i Enginyeria Metallúrgica, ETSEIB, Universitat Politècnica de Catalunya, Avda. Diagonal 647, 08028 Barcelona (Spain); Jiménez-Piqué, E. [CIEFMA-Departament de Ciència dels Materials i Enginyeria Metallúrgica, ETSEIB, Universitat Politècnica de Catalunya, Avda. Diagonal 647, 08028 Barcelona (Spain); CRnE, Campus Diagonal Sud, Edificio C’, Universitat Politècnica de Catalunya, C/ Pascual i Vila 15, 08028 Barcelona (Spain); Mateo, A. [CIEFMA-Departament de Ciència dels Materials i Enginyeria Metallúrgica, ETSEIB, Universitat Politècnica de Catalunya, Avda. Diagonal 647, 08028 Barcelona (Spain)

2014-03-01

Advanced techniques were used to study the deformation mechanisms induced by fatigue tests in a metastable austenitic stainless steel AISI 301LN. Observations by Atomic Force Microscopy were carried out to study the evolution of a pre-existing martensite platelet at increasing number of cycles. The sub-superficial deformation mechanisms of the austenitic grains were studied considering the cross-section microstructure obtained by Focused Ion Beam and analysed by Scanning Electron Microscopy and Transmission Electron Microscopy. The results revealed no deformation surrounding the pre-existing martensitic platelet during fatigue tests, only the growth on height was observed. Martensite formation was associated with shear bands on austenite, mainly in the {111} plane, and with the activation of the other intersecting austenite {111}〈110〉 slip system. Furthermore, transmission electron microscopy results showed that the nucleation of ε-martensite follows a two stages phase transformation (γ{sub fcc}→ε{sub hcp}→α'{sub bcc})

A metastable HCP intermetallic phase in Cu-Al bilayer films

Energy Technology Data Exchange (ETDEWEB)

Cha, Limei

2006-07-01

obtain the temperature range in which the HCP metastable phase will be stable. According to the XRD measurements, it is found that the metastable HCP phase exists below 120 C. (orig.)

Pre-melting hcp to bcc Transition in Beryllium

OpenAIRE

Lu, Y.; Sun, T.; Zhang, Ping.; Zhang, P.; Zhang, D. -B.; Wentzcovitch, R. M.

2017-01-01

Beryllium (Be) is an important material with wide applications ranging from aerospace components to X-ray equipments. Yet a precise understanding of its phase diagram remains elusive. We have investigated the phase stability of Be using a recently developed hybrid free energy computation method that accounts for anharmonic effects by invoking phonon quasiparticles. We find that the hcp to bcc transition occurs near the melting curve at 0

Synthesis, thermal properties and recrystallization of ball-milled high Tc superconductors. (Topological stabilization of metastable phases)

International Nuclear Information System (INIS)

Schulz, R.; Lanteigne, J.; Simoneau, M.; Tessier, P.; Neste, A. van; Strom Olsen, J.O.

1995-01-01

Amorphous and nanocrystalline phases have been formed by ball-milling Y-Ba-Cu-O and Bi-Ca-Sr-Cu-O. The strong mechanical deformations induce disorder on the oxygen sublattice and on the cation sites. These order-disorder transformations often produce simple cubic perovskite structures. During recrystallization, the chemical order is restored. Small ordered regions nucleate, grow and produce particular metastable configurations which minimize the total elastic strain energy. The sequence of events giving rise to the various metastable phases has been followed by x-ray diffraction and differential scanning calorimetry and is explained in terms of free energy diagrams. The stress and strain fields associated with the Y-Ba disorder are calculated using the elastic properties of the Y-Ba-Cu-O superconductor. A simple model is proposed to explain the stability of the structures observed after thermal treatments. (orig.)

A few proofs for nonexistence of the metastable states

International Nuclear Information System (INIS)

Blazjevski, Atanas

2007-01-01

This paper is the bigger part of one until now unpublished author's work, whose title is 'A few proofs for nonexistence of the metastable states'. Because of a big volume of the work, the problems of supersaturated (metastable) steam which appears at the following of slightly, superheated, saturated or wet steam in the convergent and Laval nozzles will be discussed in the main. This steam is mentioned in the literature as one between of the strongest proofs for existence of metastable states in the substances. In this work the steam is not one -phase gaseous metastable steam, as it was thought until now, but yat it is nonequilibrium wet steam in which during the expanding process in the nozzles extreme small particles condensate, consisted of two, three or only few agglomerated molecules are formed which stay in heat, mechanical and internal nonequilibrium with the rest of the expanding gaseous phase of the steam. It means, that this steam, which is called a supersaturated or metastable steam, in fact does not exist in reality because it is nothing else but only nonequilibrium wet steam consisted of tho phases: the expanding gaseous phase of the steam in the nozzle and the mentioned small and nonequilibrium particles condensate which are formed there...

First-principles study of atomic ordering in bcc Cu-Al

Science.gov (United States)

Lanzini, F.; Gargano, P. H.; Alonso, P. R.; Rubiolo, G. H.

2011-01-01

The order-disorder transitions and phase stability in the body centered cubic structure of Cu-Al binary alloys are studied by means of theoretical methods. The total energy of different ordered compounds sharing a common bcc Bravais lattice was calculated within the framework of density functional theory. A set of effective cluster interactions was calculated through a cluster expansion (CE) of the total energies. The finite temperature phase diagram of bcc Cu-Al was obtained using the CE formalism coupled with the cluster variation method calculation of the configurational entropy. These results are confronted with a simpler semi-empirical approach based on effective pair interactions obtained from experiment. Both approaches predict a single first-order A2/DO3 transition for compositions close to Cu3Al, in agreement with the most recent experimental results.

Ti α - ω phase transformation and metastable structure, revealed by the solid-state nudged elastic band method

Science.gov (United States)

Zarkevich, Nikolai; Johnson, Duane D.

Titanium is on of the four most utilized structural metals, and, hence, its structural changes and potential metastable phases under stress are of considerable importance. Using DFT+U combined with the generalized solid-state nudged elastic band (SS-NEB) method, we consider the pressure-driven transformation between Ti α and ω phases, and find an intermediate metastable body-centered orthorhombic (bco) structure of lower density. We verify its stability, assess the phonons and electronic structure, and compare computational results to experiment. Interestingly, standard density functional theory (DFT) yields the ω phase as the Ti ground state, in contradiction to the observed α phase at low pressure and temperature. We correct this by proper consideration of the strongly correlated d-electrons, and utilize DFT+U method in the SS-NEB to obtain the relevant transformation pathway and structures. We use methods developed with support by the U.S. Department of Energy (DE-FG02-03ER46026 and DE-AC02-07CH11358). Ames Laboratory is operated for the DOE by Iowa State University under Contract DE-AC02-07CH11358.

Metastable phases freezing from melts of reciprocal systems PbX + CdI2=CdX + PbI2 (X=S, Se, Te)

International Nuclear Information System (INIS)

Odin, I.N.; Chukichev, M.V.

2001-01-01

The transformations in the mutual PbX + CdI 2 =CdX + PbI 2 (X=S, Se, Te) systems leading to the crystallization of metastable polytypical modifications of lead iodide in metastable ternary compounds are studied for the first time. Microstructural and X-ray diffraction analyses were conducted. Their phase diagrams were constructed. The luminescence properties of the stable and metastable modifications of the lead iodide and the metastable compound Pb 4 SeI 6 were investigated. The lines 504 and 512 nm are noted in the 2H-PbI 2 cathodoluminescence spectra. The close lines - 508 and 516 nm provide for the 6R-PbI 2 modification. The metastable compound Pb 4 SeI 6 is characterized by the 769 and 868 nm lines [ru

Chemically exfoliated Mo S2 layers: Spectroscopic evidence for the semiconducting nature of the dominant trigonal metastable phase

Science.gov (United States)

Pal, Banabir; Singh, Anjali; Sharada, G.; Mahale, Pratibha; Kumar, Abhinav; Thirupathaiah, S.; Sezen, H.; Amati, M.; Gregoratti, Luca; Waghmare, Umesh V.; Sarma, D. D.

2017-11-01

A metastable trigonal phase, existing only as small patches on a chemically exfoliated few-layered, thermodynamically stable 1 H phase of Mo S2 , is believed to critically influence the properties of Mo S2 -based devices. The electronic structure of this metastable phase is little understood in the absence of a direct experimental investigation of its electronic properties, complicated further by conflicting claims from theoretical investigations. We address this issue by investigating the electronic structure of this minority phase in chemically exfoliated Mo S2 few-layered systems by enhancing its contributions with the use of highly spatially resolved (≤120 nm resolution) photoemission spectroscopy and Raman spectroscopy in conjunction with state-of-the-art electronic structure calculations. Based on these results, we establish that the ground state of this phase, arrived at by the chemical exfoliation of Mo S2 using the usual Li intercalation technique, is a small gap (˜90 ±40 meV ) semiconductor in contrast to most claims in the literature; we also identify the specific trigonal structure it has among many suggested ones.

Anisotropy migration of self-point defects in dislocation stress fields in BCC Fe and FCC Cu

International Nuclear Information System (INIS)

Sivak, A.B.; Chernov, V.M.; Dubasova, N.A.; Romanov, V.A.

2007-01-01

Spatial dependence of the interaction energies of self-point defects (vacancies and self interstitial atoms in stable, metastable and saddle point configurations) with edge dislocations in slip systems {1 1 0} and {1 0 0} in BCC Fe and {1 1 1} in FCC Cu was calculated using the anisotropic theory of elasticity and molecular statics (hybrid method). The migration pathways of vacancies and SIA ( dumbbell in Fe and dumbbell in Cu) along which the migration of the defects with the lowest energy barriers were defined in the presence of the dislocation stress fields. These pathways are significantly different in the stress fields of dislocations

Beyond chemical accuracy: The pseudopotential approximation in diffusion Monte Carlo calculations of the HCP to BCC phase transition in beryllium.

Energy Technology Data Exchange (ETDEWEB)

Shulenburger, Luke [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mattsson, Thomas Kjell Rene [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Desjarlais, Michael Paul [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2015-01-01

Motivated by the disagreement between recent diffusion Monte Carlo calculations of the phase transition pressure between the ambient and beta-Sn phases of silicon and experiments, we present a study of the HCP to BCC phase transition in beryllium. This lighter element provides an opportunity for directly testing many of the approximations required for calculations on silicon and may suggest a path towards increasing the practical accuracy of diffusion Monte Carlo calculations of solids in general. We demonstrate that the single largest approximation in these calculations is the pseudopotential approximation and after removing this we find excellent agreement with experiment for the ambient HCP phase and results similar to careful calculations using density functional theory for the phase transition pressure.

Stabilization of metastable tetragonal zirconia nanocrystallites by surface modification

DEFF Research Database (Denmark)

Nielsen, Mette Skovgaard; Almdal, Kristoffer; Lelieveld, A. van

2011-01-01

Metastable tetragonal zirconia nanocrystallites were studied in humid air and in water at room temperature (RT). A stabilizing effect of different surfactants on the tetragonal phase was observed. Furthermore, the phase stability of silanized metastable tetragonal zirconia nanocrystallites was te...... exposure to humidity. Only silanes and phosphate esters of these were able to stabilize the tetragonal phase in water. Even as small amounts of silanes as 0.25 silane molecule per nm2 are able to stabilize the tetragonal phase in water at RT. Aminopropyl trimethoxy silane and γ...

A metastable liquid melted from a crystalline solid under decompression

Science.gov (United States)

Lin, Chuanlong; Smith, Jesse S.; Sinogeikin, Stanislav V.; Kono, Yoshio; Park, Changyong; Kenney-Benson, Curtis; Shen, Guoyin

2017-01-01

A metastable liquid may exist under supercooling, sustaining the liquid below the melting point such as supercooled water and silicon. It may also exist as a transient state in solid-solid transitions, as demonstrated in recent studies of colloidal particles and glass-forming metallic systems. One important question is whether a crystalline solid may directly melt into a sustainable metastable liquid. By thermal heating, a crystalline solid will always melt into a liquid above the melting point. Here we report that a high-pressure crystalline phase of bismuth can melt into a metastable liquid below the melting line through a decompression process. The decompression-induced metastable liquid can be maintained for hours in static conditions, and transform to crystalline phases when external perturbations, such as heating and cooling, are applied. It occurs in the pressure-temperature region similar to where the supercooled liquid Bi is observed. Akin to supercooled liquid, the pressure-induced metastable liquid may be more ubiquitous than we thought.

Silver nanoplates with ground or metastable structures obtained from template-free two-phase aqueous/organic synthesis

Energy Technology Data Exchange (ETDEWEB)

Zhelev, Doncho V., E-mail: dontcho.jelev@nih.gov; Zheleva, Tsvetanka S. [Army Research Laboratory, 2800 Adelphi, Maryland 20783 (United States)

2014-01-28

Silver has unique electrical, catalytic, and plasmonic characteristics and has been widely sought for fabrication of nanostructures. The properties of silver nanostructures are intimately coupled to the structure of silver crystals. Two crystal structures are known for silver: the stable (ground) state cubic face centered 3C-Ag structure and the metastable hexagonal 4H-Ag structure. Recently, Chackraborty et al. [J. Phys.: Condens. Matter 23, 325401 (2011)] discovered a low density, highly reactive metastable hexagonal 2H-Ag structure accessible during electrodeposition of silver nanowires in porous anodic alumina templates. This 2H-Ag structure has enhanced electrical and catalytic characteristics. In the present work we report template-free synthesis of silver nanoplates with the metastable 2H-Ag crystal structure, which appears together with the ground 3C-Ag and the metastable 4H-Ag structures in a two-phase solution synthesis with citric acid as the capping agent. The capacity of citric acid to stabilize both the stable and the metastable structures is explained by its preferential binding to the close packed facets of Ag crystals, which are the (111) planes for 3C-Ag and the (0001) planes for 4H-Ag and 2H-Ag. Nanoplate morphology and structure are characterized using scanning electron microscopy, X-ray diffraction, and transmission electron microscopy. The synthesized nanoplates have thickness from 15 to 17 nm and edge length from 1 to 10 μm. Transmission electron microscopy selected area electron diffraction is used to uniquely identify and distinguish between nanoplates with 2H-Ag or 4H-Ag or 3C-Ag structures.

Formation of metastable and equilibrium phases in the decomposition of the β solid solution in Zr alloys

International Nuclear Information System (INIS)

Zakharova, M.I.; Kirov, S.A.; Khundzhua, A.G.

1978-01-01

The decomposition of the β solid solution is studied in Zr-Nb alloys with adding Mo, Al, V, Fe by the methods of electron microscopy and X-ray diffraction on single crystals. The intermetallic compounds forming during crystallization of the alloys do not influence the precipitation of the ω- and α-phases during ageing. In the local regions of foils prepared by electropolishing after ageing the formation of the metastable f.c.c. phase and in some cases the inverse transformation of two phase state to the parent phase is observed. (author)

Steady state creep during metastable phase transition in Al-16 wt% Ag and Al-16 wt% Ag-0.1 wt% Zr alloys

Energy Technology Data Exchange (ETDEWEB)

Deaf, G.H.; Youssef, S.B.; Mahmoud, M.A. [Ain Shams Univ., Cairo (Egypt). Dept. of Physics

1998-08-16

The early stages of decomposition of Guinier-Preston zones (G.P. zones) in Al-16 wt% Ag and Al-16 wt% Ag-0.1 wt% Zr alloys were investigated through creep measurements and electron microscopy observations. It was found that the strengthening and softening of the alloys has been achieved during the formation of metastable phases (G.P. zones and {gamma}`-phase) in the ageing temperature range (428 to 498 K). TEM investigations confirmed that the addition of zirconium to the Al-Ag alloy accelerates the formation and coarsening of the metastable phases. The mean values of activation energy of both alloys were found to be equal to that quoted for precipitate-dislocation interactions. (orig.) 23 refs.

From phase transitions to the topological renaissance. Comment on "Topodynamics of metastable brains" by Arturo Tozzi et al.

Science.gov (United States)

Somogyvári, Zoltán; Érdi, Péter

2017-07-01

The neural topodynamics theory of Tozzi et al. [13] has two main foci: metastable brain dynamics and the topological approach based on the Borsuk-Ulam theorem (BUT). Briefly, metastable brain dynamics theory hypothesizes that temporary stable synchronization and desynchronization of large number of individual dynamical systems, formed by local neural circuits, are responsible for coding of complex concepts in the brain and sudden changes of these synchronization patterns correspond to operational steps. But what dynamical network could form the substrate for this metastable dynamics, capable of entering into a combinatorially high number of metastable synchronization patterns and exhibit rapid transient changes between them? The general problem is related to the discrimination between ;Black Swans; and ;Dragon Kings;. While BSs are related to the theory of self-organized criticality, and suggests that high-impact extreme events are unpredictable, Dragon-kings are associated with the occurrence of a phase transition, whose emergent organization is based on intermittent criticality [9]. Widening the limits of predictability is one of the big open problems in the theory and practice of complex systems (Sect. 9.3 of Érdi [2]).

Energy barriers between metastable states in first-order quantum phase transitions

Science.gov (United States)

Wald, Sascha; Timpanaro, André M.; Cormick, Cecilia; Landi, Gabriel T.

2018-02-01

A system of neutral atoms trapped in an optical lattice and dispersively coupled to the field of an optical cavity can realize a variation of the Bose-Hubbard model with infinite-range interactions. This model exhibits a first-order quantum phase transition between a Mott insulator and a charge density wave, with spontaneous symmetry breaking between even and odd sites, as was recently observed experimentally [Landig et al., Nature (London) 532, 476 (2016), 10.1038/nature17409]. In the present paper, we approach the analysis of this transition using a variational model which allows us to establish the notion of an energy barrier separating the two phases. Using a discrete WKB method, we then show that the local tunneling of atoms between adjacent sites lowers this energy barrier and hence facilitates the transition. Within our simplified description, we are thus able to augment the phase diagram of the model with information concerning the height of the barrier separating the metastable minima from the global minimum in each phase, which is an essential aspect for the understanding of the reconfiguration dynamics induced by a quench across a quantum critical point.

Fabry-Perot magnonic ballistic coherent transport across ultrathin ferromagnetic lamellar bcc Ni nanostructures between Fe leads

Science.gov (United States)

Khater, A.; Saim, L.; Tigrine, R.; Ghader, D.

2018-06-01

We propose thermodynamically stable systems of ultrathin lamellar bcc Ni nanostructures between bcc Fe leads, sbnd Fe[Ni(n)]Fesbnd , based on the available literature for bcc Ni overlayers on Fe(001) surfaces, and establish the necessary criteria for their structural and ferromagnetic order, for thicknesses n ≤ 6 bcc Ni monatomic layers. The system is globally ferromagnetic. A theoretical model is presented to investigate and understand the ballistic coherent scattering of Fe spin-waves, incident from the leads, at the ferromagnetic bcc Ni nanostructure. The Nisbnd Ni and Nisbnd Fe exchange are computed using the Ising effective field theory (EFT), and the magnetic ground state of the system is constructed in the Heisenberg representation. We compute the spin-wave eigenmodes localized on the bcc Ni nanostructure, using the phase field matching theory (PFMT), illustrating the effects of symmetry breaking on the confinement of localized spin excitations. The reflection and transmission scattering properties of spin-waves incident from the Fe leads, across the embedded Ni nanostructures are investigated within the framework of the same PFMT methodology. A highly refined Fabry-Perot magnonic ballistic coherent transmission spectra is observed for these sbnd Fe[Ni(n)]Fesbnd systems.

Nucleation and growth of a BCC Fe phase deposited on a single crystal (001) Cu film

International Nuclear Information System (INIS)

Koike, J.

1991-01-01

As a thin film overlayer grows on a substrate with a different structure, the overlayer initially adopts the substrate structure and subsequently transforms to an equilibrium bulk structure. such a growth characteristic has been extensively studied in Fe/Cu bicrystals. An Fe overlayer grown on a Cu substrate is known to have the fcc structure up to a thickness of 2 nm, whereas a thicker Fe overlayer consists of submicrometer grains of the bcc-Cu has been reported in a relatively thick Fe film and was found to consist of the Nishiyama (N), Kurdjumov-Sacks (KS), or Pitsch (P), depending on the orientation of the substrate surface. However, previous studies have not explained how the bcc structure nucleates or how the observed submicrometer polycrystalline grains form. The paper provides an understanding of these two points. Transmission electron microscopy (TEM) was used to study Fe/Cu bicrystals as the Fe thickness was varied systematically. Analysis of moire fringes, which are caused by superposition of different structures, enabled us to determine the orientation relationship between the very thin Fe layer and the Cu substrate. We show that a single variant of the P orientation relationship, which accompanies atomic rearrangement parallel to the interface, predominates at the nucleation stage of the bcc structure. Nucleation of other variants of P, N, and KS occurs with increasing Fe thickness and causes the formation of the submicrometer bcc grains

Calculated temperature dependence of elastic constants and phonon dispersion of hcp and bcc beryllium

Science.gov (United States)

Hahn, Steven; Arapan, Sergiu; Harmon, Bruce; Eriksson, Olle

2011-03-01

Conventional first principle methods for calculating lattice dynamics are unable to calculate high temperature thermophysical properties of materials containing modes that are entropically stabilized. In this presentation we use a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD) to study the hcp to bcc transition (1530 K) in beryllium. The SCAILD method goes beyond the harmonic approximation to include phonon-phonon interactions and produces a temperature-dependent phonon dispersion. In the high temperature bcc structure, phonon-phonon interactions dynamically stabilize the N-point phonon. Fits to the calculated phonon dispersion were used to determine the temperature dependence of the elastic constants in the hcp and bcc phases. Work at the Ames Laboratory was supported by the Department of Energy-Basic Energy Sciences under Contract No. DE-AC02-07CH11358.

Pivotal ERIVANCE basal cell carcinoma (BCC) study: 12-month update of efficacy and safety of vismodegib in advanced BCC.

Science.gov (United States)

Sekulic, Aleksandar; Migden, Michael R; Lewis, Karl; Hainsworth, John D; Solomon, James A; Yoo, Simon; Arron, Sarah T; Friedlander, Philip A; Marmur, Ellen; Rudin, Charles M; Chang, Anne Lynn S; Dirix, Luc; Hou, Jeannie; Yue, Huibin; Hauschild, Axel

2015-06-01

Primary analysis from the pivotal ERIVANCE BCC study resulted in approval of vismodegib, a Hedgehog pathway inhibitor indicated for treatment of adults with metastatic or locally advanced basal cell carcinoma (BCC) that has recurred after surgery or for patients who are not candidates for surgery or radiation. An efficacy and safety analysis was conducted 12 months after primary analysis. This was a multinational, multicenter, nonrandomized, 2-cohort study in patients with measurable and histologically confirmed locally advanced or metastatic BCC taking oral vismodegib (150 mg/d). Primary outcome measure was objective response rate (complete and partial responses) assessed by independent review facility. After 12 months of additional follow-up, median duration of exposure to vismodegib was 12.9 months. Objective response rate increased from 30.3% to 33.3% in patients with metastatic disease, and from 42.9% to 47.6% in patients with the locally advanced form. Median duration of response in patients with locally advanced BCC increased from 7.6 to 9.5 months. No new safety signals emerged with extended treatment duration. Limitations include low prevalence of advanced BCC and challenges of designing a study with heterogenous manifestations. The 12-month update of the study confirms the efficacy and safety of vismodegib in management of advanced BCC. Copyright © 2015 American Academy of Dermatology, Inc. Published by Elsevier Inc. All rights reserved.

A novel series of isoreticular metal organic frameworks: Realizing metastable structures by liquid phase epitaxy

KAUST Repository

Liu, Jinxuan; Lukose, Binit; Shekhah, Osama; Arslan, Hasan Kemal; Weidler, Peter; Gliemann, Hartmut; Brä se, Stefan; Grosjean, Sylvain; Godt, Adelheid; Feng, Xinliang; Mü llen, Klaus; Magdau, Ioan-Bogdan; Heine, Thomas; Wö ll, Christof

2012-01-01

A novel class of metal organic frameworks (MOFs) has been synthesized from Cu-acetate and dicarboxylic acids using liquid phase epitaxy. The SURMOF-2 isoreticular series exhibits P4 symmetry, for the longest linker a channel-size of 3 3 nm2 is obtained, one of the largest values reported for any MOF so far. High quality, ab-initio electronic structure calculations confirm the stability of a regular packing of (Cu++) 2-carboxylate paddle-wheel planes with P4 symmetry and reveal, that the SURMOF-2 structures are in fact metastable, with a fairly large activation barrier for the transition to the bulk MOF-2 structures exhibiting a lower, twofold (P2 or C2) symmetry. The theoretical calculations also allow identifying the mechanism for the low-temperature epitaxial growth process and to explain, why a synthesis of this highly interesting, new class of high-symmetry, metastable MOFs is not possible using the conventional solvothermal process.

A novel series of isoreticular metal organic frameworks: Realizing metastable structures by liquid phase epitaxy

KAUST Repository

Liu, Jinxuan

2012-12-04

A novel class of metal organic frameworks (MOFs) has been synthesized from Cu-acetate and dicarboxylic acids using liquid phase epitaxy. The SURMOF-2 isoreticular series exhibits P4 symmetry, for the longest linker a channel-size of 3 3 nm2 is obtained, one of the largest values reported for any MOF so far. High quality, ab-initio electronic structure calculations confirm the stability of a regular packing of (Cu++) 2-carboxylate paddle-wheel planes with P4 symmetry and reveal, that the SURMOF-2 structures are in fact metastable, with a fairly large activation barrier for the transition to the bulk MOF-2 structures exhibiting a lower, twofold (P2 or C2) symmetry. The theoretical calculations also allow identifying the mechanism for the low-temperature epitaxial growth process and to explain, why a synthesis of this highly interesting, new class of high-symmetry, metastable MOFs is not possible using the conventional solvothermal process.

Nature of metastable amorphous-to-crystalline reversible phase transformations in GaSb

Energy Technology Data Exchange (ETDEWEB)

Kalkan, B. [Advanced Light Source, Lawrence Berkeley Laboratory, Berkeley, California 20015 (United States); Edwards, T. G.; Sen, S. [Department of Chemical Engineering and Materials Science, University of California, Davis, California 95616 (United States); Raoux, S. [IBM T. J. Watson Research Center, Yorktown Heights, New York 10598 (United States)

2013-08-28

The structural, thermodynamic, and kinetic aspects of the transformations between the metastable amorphous and crystalline phases of GaSb are investigated as a function of pressure at ambient temperature using synchrotron x-ray diffraction experiments in a diamond anvil cell. The results are consistent with the hypothesis that the pressure induced crystallization of amorphous GaSb into the β-Sn crystal structure near ∼5 GPa is possibly a manifestation of an underlying polyamorphic phase transition between a semiconducting, low density and a metallic, high density amorphous (LDA and HDA, respectively) phases. In this scenario, the large differences in the thermal crystallization kinetics between amorphous GaSb deposited in thin film form by sputtering and that prepared by laser melt quenching may be related to the relative location of the glass transition temperature of the latter in the pressure-temperature (P-T) space with respect to the location of the critical point that terminate the LDA ↔ HDA transition. The amorphous →β-Sn phase transition is found to be hysteretically reversible as the β-Sn phase undergoes decompressive amorphization near ∼2 GPa due to the lattice instabilities that give rise to density fluctuations in the crystal upon decompression.

Nature of metastable amorphous-to-crystalline reversible phase transformations in GaSb

Science.gov (United States)

Kalkan, B.; Edwards, T. G.; Raoux, S.; Sen, S.

2013-08-01

The structural, thermodynamic, and kinetic aspects of the transformations between the metastable amorphous and crystalline phases of GaSb are investigated as a function of pressure at ambient temperature using synchrotron x-ray diffraction experiments in a diamond anvil cell. The results are consistent with the hypothesis that the pressure induced crystallization of amorphous GaSb into the β-Sn crystal structure near ˜5 GPa is possibly a manifestation of an underlying polyamorphic phase transition between a semiconducting, low density and a metallic, high density amorphous (LDA and HDA, respectively) phases. In this scenario, the large differences in the thermal crystallization kinetics between amorphous GaSb deposited in thin film form by sputtering and that prepared by laser melt quenching may be related to the relative location of the glass transition temperature of the latter in the pressure-temperature (P-T) space with respect to the location of the critical point that terminate the LDA ↔ HDA transition. The amorphous → β-Sn phase transition is found to be hysteretically reversible as the β-Sn phase undergoes decompressive amorphization near ˜2 GPa due to the lattice instabilities that give rise to density fluctuations in the crystal upon decompression.

Nature of metastable amorphous-to-crystalline reversible phase transformations in GaSb

International Nuclear Information System (INIS)

Kalkan, B.; Edwards, T. G.; Sen, S.; Raoux, S.

2013-01-01

The structural, thermodynamic, and kinetic aspects of the transformations between the metastable amorphous and crystalline phases of GaSb are investigated as a function of pressure at ambient temperature using synchrotron x-ray diffraction experiments in a diamond anvil cell. The results are consistent with the hypothesis that the pressure induced crystallization of amorphous GaSb into the β-Sn crystal structure near ∼5 GPa is possibly a manifestation of an underlying polyamorphic phase transition between a semiconducting, low density and a metallic, high density amorphous (LDA and HDA, respectively) phases. In this scenario, the large differences in the thermal crystallization kinetics between amorphous GaSb deposited in thin film form by sputtering and that prepared by laser melt quenching may be related to the relative location of the glass transition temperature of the latter in the pressure-temperature (P-T) space with respect to the location of the critical point that terminate the LDA ↔ HDA transition. The amorphous →β-Sn phase transition is found to be hysteretically reversible as the β-Sn phase undergoes decompressive amorphization near ∼2 GPa due to the lattice instabilities that give rise to density fluctuations in the crystal upon decompression

Atomic displacements in bcc dilute alloys

Indian Academy of Sciences (India)

We present here a systematic investigation of the atomic displacements in bcc transition metal (TM) dilute alloys. We have calculated the atomic displacements in bcc (V, Cr, Fe, Nb, Mo, Ta and W) transition metals (TMs) due to 3d, 4d and 5d TMs at the substitutional site using the Kanzaki lattice static method. Wills and ...

Metastability in spin polarised Fermi gases and quasiparticle decays

DEFF Research Database (Denmark)

Sadeghzadeh, Kayvan; Bruun, Georg; Lobo, Carlos

2011-01-01

We investigate the metastability associated with the first order transition from normal to superfluid phases in the phase diagram of two-component polarised Fermi gases.We begin by detailing the dominant decay processes of single quasiparticles.Having determined the momentum thresholds of each...... the interaction strength at which a polarised phase of molecules becomes the groundstate, to the one at which the single quasiparticle groundstate changes character from polaronic to molecular. Our argument in terms of a Fermi sea of polarons naturally suggests their use as an experimental probe. We propose...... experiments to observe the threshold of the predicted region of metastability, the interaction strength at which the quasiparticle groundstate changes character, and the decay rate of polarons....

Cyclic cosmology, conformal symmetry and the metastability of the Higgs

Science.gov (United States)

Bars, Itzhak; Steinhardt, Paul J.; Turok, Neil

2013-10-01

Recent measurements at the LHC suggest that the current Higgs vacuum could be metastable with a modest barrier (height ( GeV)4) separating it from a ground state with negative vacuum density of order the Planck scale. We note that metastability is problematic for standard bang cosmology but is essential for cyclic cosmology in order to end one cycle, bounce, and begin the next. In this Letter, motivated by the approximate scaling symmetry of the standard model of particle physics and the primordial large-scale structure of the universe, we use our recent formulation of the Weyl-invariant version of the standard model coupled to gravity to track the evolution of the Higgs in a regularly bouncing cosmology. We find a band of solutions in which the Higgs field escapes from the metastable phase during each big crunch, passes through the bang into an expanding phase, and returns to the metastable vacuum, cycle after cycle after cycle. We show that, due to the effect of the Higgs, the infinitely cycling universe is geodesically complete, in contrast to inflation.

Cyclic cosmology, conformal symmetry and the metastability of the Higgs

International Nuclear Information System (INIS)

Bars, Itzhak; Steinhardt, Paul J.; Turok, Neil

2013-01-01

Recent measurements at the LHC suggest that the current Higgs vacuum could be metastable with a modest barrier (height (10 10–12 GeV) 4 ) separating it from a ground state with negative vacuum density of order the Planck scale. We note that metastability is problematic for standard bang cosmology but is essential for cyclic cosmology in order to end one cycle, bounce, and begin the next. In this Letter, motivated by the approximate scaling symmetry of the standard model of particle physics and the primordial large-scale structure of the universe, we use our recent formulation of the Weyl-invariant version of the standard model coupled to gravity to track the evolution of the Higgs in a regularly bouncing cosmology. We find a band of solutions in which the Higgs field escapes from the metastable phase during each big crunch, passes through the bang into an expanding phase, and returns to the metastable vacuum, cycle after cycle after cycle. We show that, due to the effect of the Higgs, the infinitely cycling universe is geodesically complete, in contrast to inflation

Microstructural study on gamma phase stability in U-9 wt% Mo alloy system

International Nuclear Information System (INIS)

Saify, M.T.; Jha, S.K.; Hussain, M.M.; Singh, R.P.; Neogy, S.; Srivastava, D.; Dey, G.K.

2009-01-01

Uranium exists in three polymorphic forms viz., orthorhombic α phase - stable up to 667 deg C, tetragonal β phase - stable between 667 deg C and 771 deg C and bcc γ phase - stable above 771 deg C. When alloying of uranium is done, the alloying additions alter the temperature ranges over which the α, β and γ phases are stable. In addition, they frequently retard the rates at which phase transformations occur. As a result, a number of metastable phases can be obtained in uranium alloys. It has been well known among reactor designers that a pure uranium metal is not suitable for power reactor fuel mainly because of (i) phase changes occurring at lower temperatures and (ii) poor irradiation behavior of α phase. γ phase uranium alloys containing small amount of another metal to stabilize the γ-U solid solution provides good prospects in this respect. U-Mo alloy is one of the prospective materials for low enrichment uranium fuel with high U loading because a solid solution of Mo in the γ-U phase possesses acceptable irradiation and mechanical properties and is formed over a wide range of Mo concentration. In the present work vacuum induction melted and cast U-9 wt% Mo alloy was subjected to different thermo mechanical processing to investigate the stability of the γ phase. The as cast alloy was rolled at 550 deg C and then homogenized at 1000 deg C in the γ phase field for 24 hours followed by (i) water quenching and (ii) furnace cooling to generate two different starting conditions. Two of the water-quenched samples were aged at 500 deg C for 5 days and 14 days and one as-rolled sample was aged at 500 deg C for 5 days. The as-cast, as-rolled, homogenized and aged samples were subjected to optical microscopy and X-ray Diffraction (XRD) investigations. All the samples were also subjected to microhardness measurements. The as cast sample contained predominantly the gamma phase along with inclusions. After homogenizing the alloy at 1000 deg C and quenching in

Strain ordering in BCC metals and the associated anelasticity

International Nuclear Information System (INIS)

Dattagupta, S.; Ranganathan, R.; Balakrishnan, R.

1982-01-01

The BCC to BCT transformation is thought to occur as a consequence of strain ordering due to the interaction between impurity interstitials. A Hamiltonian is given, which involves the interaction energies between the strain fields of the interstitials belonging to three distinct sublattices. In the BCT phase, one of the sublattices is preferentially occupied. The free energy of the system is calculated in the mean field approximation. In this, the BCC to BCT transformation is found to be a first-order transition at a temperature Tsub(p) that is proportional to the concentration of the interstitials and certain basic interaction parameters. The anelastic behaviour of the interacting interstitials is then studied in the region T > Tsub(p). From the anelastic strain, which is proportional to the order parameter associated with the phase transition, the static compliance is obtained. The latter obeys a Curie-Weiss type of law. The creep function, which determines the response to a constant applied stress, is found to exhibit viscous behaviour near Tsub(p). From the creep function, the frequency-dependent compliance and the internal friction are evaluated. The results predict a shift and a broadening of the internal friction peak as Tsub(p) is approached from above. The features show qualitative resemblance with the recent data on Ta-O. (author)

Alloying behavior and deformation twinning in a CoNiFeCrAl0.6Ti0.4 high entropy alloy processed by spark plasma sintering

International Nuclear Information System (INIS)

Fu, Zhiqiang; Chen, Weiping; Fang, Sicong; Zhang, Dayue; Xiao, Huaqiang; Zhu, Dezhi

2013-01-01

Highlights: ► CoNiFeCrAl 0.6 Ti 0.4 high entropy alloy has been synthesized via MA and SPS. ► Deformation twinning possibly occurred during MA or SPS. ► This alloy exhibits excellent mechanical properties. ► The fracture mechanism of this alloy is intergranular fracture and plastic fracture. -- Abstract: Inequi-atomic CoNiFeCrAl 0.6 Ti 0.4 high entropy alloy has been designed and fabricated by mechanical alloying (MA) and spark plasma sintering (SPS). Alloying behavior, microstructure, phase evolution and mechanical properties of CoNiFeCrAl 0.6 Ti 0.4 alloy were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscope (TEM), as well as by an Instron testing system. During MA, a supersaturated solid solution consisting of a FCC phase and a metastable BCC phase was formed. Two FCC phases (named FCC1 and FCC2) and a new BCC phase were observed after SPS. During SPS, the metastable BCC phase transformed into the FCC2 phase and the new BCC phase. Meanwhile, the FCC1 phase was the initial FCC phase which was formed during MA. Moreover, nanoscale twins obviously presented only in partial FCC1 phase after SPS. Deformation twinning may be occurred during MA or SPS. The sintered alloy with a high relative density of 98.83% exhibits excellent comprehensive mechanical properties. The yield stress, compressive strength, compression ratio and Vickers hardness of the alloy are 2.08, 2.52 GPa, 11.5% and 573 H V , respectively. The fracture mechanism of CoNiFeCrAl 0.6 Ti 0.4 high entropy alloy is mainly performed at intergranular fracture and plastic fracture mode

Evidence of eutectic crystallization and transient nucleation in Al89La6Ni5 amorphous alloy

DEFF Research Database (Denmark)

Zhuang, Yanxin; Jiang, Jianzhong; Lin, Z. G.

2001-01-01

The phase evolution with the temperature and time in the process of crystallization of Al89La6Ni5 amorphous alloy has been investigated by in situ high-temperature and high-pressure x-ray powder diffraction using synchrotron radiation. Two crystalline phases, fcc-Al and a metastable bcc-(AlNi)(11...

Calculation of thermodynamic equilibrium between bcc disordered solid solutions U and Mo

International Nuclear Information System (INIS)

Alonso, Paula R.; Rubiolo, Gerardo H.

2003-01-01

There is actually an interest to develop a new fuel with higher density for research reactors. Fuel plates would be obtained by dispersion, a method that requires both a very dense fuel dispersant (>15.0 g U/cm 3 ) and a very high volume loading of the dispersant (>55%). Dispersants based in gamma (BCC) stabilized uranium alloys are being investigated, as they are able to reach uranium densities of 17.0 g U/cm 3 . Among them, we focus in U(Mo) bcc solid solutions with the addition of ternary elements to stabilize gamma phase. Transition metals, 4d and 5d, of groups VII and VIII are good candidates for the ternary alloy U - Mo - X. Their relative power to stabilize gamma phase seems to be in close relation with bonding energies between atoms in the alloy. A first approach to the calculation of these energies has been performed by the semi empiric method of Miedema where only bonds between pairs are considered, neglecting ternary and quaternary bonds. There is also a lack of information concerning solubilities of the ternary elements in the ternary cubic phase. In this work we aim to calculate bonding energies between atoms in the alloy using a cluster expansion of the formation energy (T=0 K) of a series of bcc ordered compounds in the systems U-Mo-X. Then the calculation of the equilibrium phase diagram by the Cluster Variation Method will be done (CVM). We show here the first part of the investigation devoted to calculation of phases equilibria in the U Mo system Formation energies of the ordered compounds were obtained by the first principles methods TB-LMTO-ASA and FP-LAPW. Another set of bonding energies was calculated in order to fit the known experimental diagram and new formation energies for the ordered compounds were derived from them. Discrepancies between both sets are discussed. (author)

Searching for high magnetization density in bulk Fe: the new metastable Fe-6 phase

Energy Technology Data Exchange (ETDEWEB)

Umemoto, K; Himmetoglu, B; Wang, JP; Wentzcovitch, RM; Cococcioni, M

2014-11-26

We report the discovery of a new allotrope of iron by first principles calculations. This phase has Pmn2(1) symmetry, a six-atom unit cell (hence the name Fe-6), and the highest magnetization density (M-s) among all the known crystalline phases of iron. Obtained from the structural optimizations of the Fe3C-cementite crystal upon carbon removal, Pmn2(1) Fe-6 is shown to result from the stabilization of a ferromagnetic FCC phase, further strained along the Bain path. Although metastable from 0 to 50 GPa, the new phase is more stable at low pressures than the other well-known HCP and FCC allotropes and smoothly transforms into the FCC phase under compression. If stabilized to room temperature, for example, by interstitial impurities, Fe-6 could become the basis material for high M-s rare-earth-free permament magnets and high-impact applications such as light-weight electric engine rotors or high-density recording media. The new phase could also be key to explaining the enigmatic high M-s of Fe16N2, which is currently attracting intense research activity.

Metastability at the Yield-Stress Transition in Soft Glasses

Directory of Open Access Journals (Sweden)

Matteo Lulli

2018-05-01

Full Text Available We study the solid-to-liquid transition in a two-dimensional fully periodic soft-glassy model with an imposed spatially heterogeneous stress. The model we consider consists of droplets of a dispersed phase jammed together in a continuous phase. When the peak value of the stress gets close to the yield stress of the material, we find that the whole system intermittently tunnels to a metastable “fluidized” state, which relaxes back to a metastable “solid” state by means of an elastic-wave dissipation. This macroscopic scenario is studied through the microscopic displacement field of the droplets, whose time statistics displays a remarkable bimodality. Metastability is rooted in the existence, in a given stress range, of two distinct stable rheological branches, as well as long-range correlations (e.g., large dynamic heterogeneity developed in the system. Finally, we show that a similar behavior holds for a pressure-driven flow, thus suggesting possible experimental tests.

Metastability at the Yield-Stress Transition in Soft Glasses

Science.gov (United States)

Lulli, Matteo; Benzi, Roberto; Sbragaglia, Mauro

2018-04-01

We study the solid-to-liquid transition in a two-dimensional fully periodic soft-glassy model with an imposed spatially heterogeneous stress. The model we consider consists of droplets of a dispersed phase jammed together in a continuous phase. When the peak value of the stress gets close to the yield stress of the material, we find that the whole system intermittently tunnels to a metastable "fluidized" state, which relaxes back to a metastable "solid" state by means of an elastic-wave dissipation. This macroscopic scenario is studied through the microscopic displacement field of the droplets, whose time statistics displays a remarkable bimodality. Metastability is rooted in the existence, in a given stress range, of two distinct stable rheological branches, as well as long-range correlations (e.g., large dynamic heterogeneity) developed in the system. Finally, we show that a similar behavior holds for a pressure-driven flow, thus suggesting possible experimental tests.

Enhanced moments in bcc Co{sub 1−x}Mn{sub x} on MgO(001)

Energy Technology Data Exchange (ETDEWEB)

Snow, R.J.; Bhatkar, H. [Department of Physics, Montana State University, Bozeman, MT 59715 (United States); N' Diaye, A.T.; Arenholz, E. [Advanced Light Source, Lawrence Berkeley Nat. Labs, Berkeley, CA 94720 (United States); Idzerda, Y.U., E-mail: Idzerda@montana.edu [Department of Physics, Montana State University, Bozeman, MT 59715 (United States)

2016-12-01

A 40% enhancement of the Co magnetic moment has been found for thin films of bcc Co{sub 1−x}Mn{sub x} grown by molecular beam epitaxy on a 2 nm bcc Fe buffer layer on MgO(001). Although the bcc phase cannot be stabilized in the bulk, we confirm that it is stable as an epitaxial film in the composition range x=0–0.7. Using X-ray absorption spectroscopy and X-ray magnetic circular dichroism, we show that the Co moment is a maximum of 2.38 μ{sub B} at x=0.24, while the net Mn moment remains roughly constant until x=0.24, then drops steadily. Mn is found to align parallel with Co for all ferromagnetic concentrations, up to x=0.7, where the total moment of the film abruptly collapses to zero, most likely due to the onset of the observed structural instability. - Highlights: • Stabilization of bcc Co{sub 1−x}Mn{sub x} films in the composition range of x=0 to 0.7. • Enhancement of Co moment by 40% from pure bcc Co. • Parallel alignment of Mn moment and Co moment. • Measured the elemental moment of Co and Mn as a function of composition.

A new approach to establish both stable and metastable phase equilibria for fcc ordered/disordered phase transition: application to the Al–Ni and Ni–Si systems

International Nuclear Information System (INIS)

Yuan Xiaoming; Zhang Lijun; Du Yong; Xiong Wei; Tang Ying; Wang Aijun; Liu Shuhong

2012-01-01

Both two-sublattice (2SL) and four-sublattice (4SL) models in the framework of the compound energy formalism can be used to describe the fcc ordered/disordered transitions. When transferring the parameters of 2SL disregarding the metastable ordered states into those of 4SL, inconsistence in either stable or metastable phase diagrams could appear, as detected in both Al–Ni and Ni–Si systems. To avoid such a kind of drawback, this behavior was analyzed and investigated in the Ni–Si and Al–Ni systems with the aid of first–principle calculations. Furthermore, a new approach considering both the stable and metastable fcc ordered phase equilibria deduced from the first–principles calculations was proposed to perform a reliable thermodynamic modeling for the fcc ordered/disordered transition. The Ni–Si system was then thermodynamically assessed using the presently proposed approach. The good agreement between the calculation and experiments demonstrates the reliability of the proposed approach. It is expected that the approach is valid for other systems showing complex ordered/disordered transitions. - Highlights: ► We discuss the drawbacks of order/disorder modeling in the Ni–Si and Al–Ni systems. ► We perform ab initio calculation of thermodynamic properties in the Ni–Si system. ► A CALPHAD–type approach is proposed to model the fcc ordered/disordered transition. ► The Ni–Si system was thermodynamically assessed using the new approach.

Quantum mechanical look at the radioactive-like decay of metastable dark energy

Energy Technology Data Exchange (ETDEWEB)

Szydlowski, Marek [Jagiellonian University, Astronomical Observatory, Krakow (Poland); Jagiellonian University, Mark Kac Complex Systems Research Centre, Krakow (Poland); Stachowski, Aleksander [Jagiellonian University, Astronomical Observatory, Krakow (Poland); Urbanowski, Krzysztof [University of Zielona Gora, Institute of Physics, Zielona Gora (Poland)

2017-12-15

We derive the Shafieloo, Hazra, Sahni and Starobinsky (SHSS) phenomenological formula for the radioactive-like decay of metastable dark energy directly from the principles of quantum mechanics. To this aim we use the Fock-Krylov theory of quantum unstable states. We obtain deeper insight on the decay process as having three basic phases: the phase of radioactive decay, the next phase of damping oscillations, and finally the phase of power-law decay. We consider the cosmological model with matter and dark energy in the form of decaying metastable dark energy and study its dynamics in the framework of non-conservative cosmology with an interacting term determined by the running cosmological parameter. We study the cosmological implications of metastable dark energy and estimate the characteristic time of ending of the radioactive-like decay epoch to be 2.2 x 10{sup 4} of the present age of the Universe. We also confront the model with astronomical data which show that the model is in good agreement with the observations. Our general conclusion is that we are living in the epoch of the radioactive-like decay of metastable dark energy which is a relict of the quantum age of the Universe. (orig.)

Persistence of metastable vortex lattice domains in MgB2 in the presence of vortex motion.

Science.gov (United States)

Rastovski, C; Schlesinger, K J; Gannon, W J; Dewhurst, C D; DeBeer-Schmitt, L; Zhigadlo, N D; Karpinski, J; Eskildsen, M R

2013-09-06

Recently, extensive vortex lattice metastability was reported in MgB2 in connection with a second-order rotational phase transition. However, the mechanism responsible for these well-ordered metastable vortex lattice phases is not well understood. Using small-angle neutron scattering, we studied the vortex lattice in MgB2 as it was driven from a metastable to the ground state through a series of small changes in the applied magnetic field. Our results show that metastable vortex lattice domains persist in the presence of substantial vortex motion and directly demonstrate that the metastability is not due to vortex pinning. Instead, we propose that it is due to the jamming of counterrotated vortex lattice domains which prevents a rotation to the ground state orientation.

Metastable Phase Separation and Concomitant Solute Redistribution of Liquid Fe-Cu-Sn Ternary Alloy

International Nuclear Information System (INIS)

Xiao-Mei, Zhang; Wei-Li, Wang; Ying, Ruan; Bing-Bo, Wei

2010-01-01

Liquid Fe-Cu-Sn ternary alloys with lower Sn contents are usually assumed to display a peritectic-type solidification process under equilibrium condition. Here we show that liquid Fe 47.5 Cu 47.5 Sn 5 ternary alloy exhibits a metastable immiscibility gap in the undercooling range of 51–329 K (0.19T L ). Macroscopic phase separation occurs once undercooling exceeds 196 K and causes the formation of a floating Fe-rich zone and a descending Cu-rich zone. Solute redistribution induces the depletion of Sn concentration in the Fe-rich zone and its enrichment in the Cu-rich zone. The primary Fe phase grows dendritically and its growth velocity increases with undercooling until the appearance of notable macrosegregation, but will decrease if undercooling further increases beyond 236 K. The microsegregation degrees of both solutes in Fe and Cu phases vary only slightly with undercooling. (condensed matter: structure, mechanical and thermal properties)

Constitutive modeling of metastable austenitic stainless steel (CD-rom)

NARCIS (Netherlands)

Perdahcioglu, Emin Semih; Geijselaers, Hubertus J.M.; Huetink, Han; Boisse, P.

2008-01-01

A stress-update algorithm is developed for austenitic metastable steels which undergo phase evolution during deformation. The material initially comprises only the soft and ductile austenite phase which due to the phenomenon of mechanically induced martensitic transformation, transforms completely

Stability limit of liquid water in metastable equilibrium with subsaturated vapors.

Science.gov (United States)

Wheeler, Tobias D; Stroock, Abraham D

2009-07-07

A pure liquid can reach metastable equilibrium with its subsaturated vapor across an appropriate membrane. This situation is analogous to osmotic equilibrium: the reduced chemical potential of the dilute phase (the subsaturated vapor) is compensated by a difference in pressure between the phases. To equilibrate with subsaturated vapor, the liquid phase assumes a pressure that is lower than its standard vapor pressure, such that the liquid phase is metastable with respect to the vapor phase. For sufficiently subsaturated vapors, the liquid phase can even assume negative pressures. The appropriate membrane for this metastable equilibrium must provide the necessary mechanical support to sustain the difference in pressure between the two phases, limit nonhomogeneous mechanisms of cavitation, and resist the entry of the dilutant (gases) into the pure phase (liquid). In this article, we present a study of the limit of stability of liquid water--the degree of subsaturation at which the liquid cavitates--in this metastable state within microscale voids embedded in hydrogel membranes. We refer to these structures as vapor-coupled voids (VCVs). In these VCVs, we observed that liquid water cavitated when placed in equilibrium with vapors of activity aw,vapairhumiditynucleation theory or molecular simulations (Pcav=-140 to -180 MPa). To determine the cause of the disparity between the observed and predicted stability limit, we examine experimentally the likelihood of several nonhomogeneous mechanisms of nucleation: (i) heterogeneous nucleation caused by hydrophobic patches on void walls, (ii) nucleation caused by the presence of dissolved solute, (iii) nucleation caused by the presence of pre-existing vapor nuclei, and (iv) invasion of air through the hydrogel membrane into the voids. We conclude that, of these possibilities, (i) and (ii) cannot be discounted, whereas (iii) and (iv) are unlikely to play a role in determining the stability limit.

Strain hardening of cold-rolled lean-alloyed metastable ferritic-austenitic stainless steels

Energy Technology Data Exchange (ETDEWEB)

Papula, Suvi [Aalto University School of Engineering, Department of Mechanical Engineering, P.O. Box 14200, FI-00076 Aalto (Finland); Anttila, Severi [Centre for Advanced Steels Research, University of Oulu, P.O. Box 4200, 90014 Oulu (Finland); Talonen, Juho [Outokumpu Oyj, P.O. Box 245, FI-00181 Helsinki (Finland); Sarikka, Teemu; Virkkunen, Iikka; Hänninen, Hannu [Aalto University School of Engineering, Department of Mechanical Engineering, P.O. Box 14200, FI-00076 Aalto (Finland)

2016-11-20

Mechanical properties and strain hardening of two pilot-scale lean-alloyed ferritic-austenitic stainless steels having metastable austenite phase, present at 0.50 and 0.30 volume fractions, have been studied by means of tensile testing and nanoindentation. These ferritic-austenitic stainless steels have high strain-hardening capacity, due to the metastable austenite phase, which leads to an improved uniform elongation and higher tensile strength in comparison with most commercial lean duplex stainless steels. According to the results, even as low as 0.30 volume fraction of austenite seems efficient for achieving nearly 40% elongation. The austenite phase is initially the harder phase, and exhibits more strain hardening than the ferrite phase. The rate of strain hardening and the evolution of the martensite phase were found to depend on the loading direction: both are higher when strained in the rolling direction as compared to the transverse direction. Based on the mechanical testing, characterization of the microstructure by optical/electron microscopy, magnetic balance measurements and EBSD texture analysis, this anisotropy in mechanical properties of the cold-rolled metastable ferritic-austenitic stainless steels can be explained by the elongated dual-phase microstructure, fiber reinforcement effect of the harder austenite phase and the presence and interplay of rolling textures in the two phases.

Experimental observations elucidating the mechanisms of structural bcc-hcp transformations in ?-Ti alloys

NARCIS (Netherlands)

Van Bohemen, S.M.C.; Sietsma, J.; Van der Zwaag, S.

2006-01-01

The formation mechanisms of two hcp ? phase morphologies in Ti-4.5Fe-6.8Mo-1.5Al have been investigated by optical microscopy (OM), atomic force microscopy (AFM), electron probe microanalysis (EPMA) and dilatometry. At relatively high temperatures primary ? forms predominantly on prior bcc ? grain

Cyclic cosmology, conformal symmetry and the metastability of the Higgs

Energy Technology Data Exchange (ETDEWEB)

Bars, Itzhak [Department of Physics and Astronomy, University of Southern California, Los Angeles, CA 90089-0484 (United States); Steinhardt, Paul J., E-mail: steinh@princeton.edu [California Institute of Technology, Pasadena, CA 91125 (United States); Department of Physics and Princeton Center for Theoretical Physics, Princeton University, Princeton, NJ 08544 (United States); Turok, Neil [Perimeter Institute for Theoretical Physics, Waterloo, ON N2L 2Y5 (Canada)

2013-10-07

Recent measurements at the LHC suggest that the current Higgs vacuum could be metastable with a modest barrier (height (10{sup 10–12} GeV){sup 4}) separating it from a ground state with negative vacuum density of order the Planck scale. We note that metastability is problematic for standard bang cosmology but is essential for cyclic cosmology in order to end one cycle, bounce, and begin the next. In this Letter, motivated by the approximate scaling symmetry of the standard model of particle physics and the primordial large-scale structure of the universe, we use our recent formulation of the Weyl-invariant version of the standard model coupled to gravity to track the evolution of the Higgs in a regularly bouncing cosmology. We find a band of solutions in which the Higgs field escapes from the metastable phase during each big crunch, passes through the bang into an expanding phase, and returns to the metastable vacuum, cycle after cycle after cycle. We show that, due to the effect of the Higgs, the infinitely cycling universe is geodesically complete, in contrast to inflation.

Consitutive modeling of metastable austenitic stainless steel

NARCIS (Netherlands)

Perdahcioglu, Emin Semih; Perdahcioglu, Emin Semih

2008-01-01

Metastable austenitic stainless steels combine high formability and high strength, which are generally opposing properties in materials. This property is a consequence of the martensitic phase transformation that takes place during deformation. This transformation is purely mechanically induced

Numerical transfer-matrix study of a model with competing metastable states

DEFF Research Database (Denmark)

Fiig, T.; Gorman, B.M.; Rikvold, P.A.

1994-01-01

transition. A recently developed transfer-matrix formalism is applied to the model to obtain complex-valued ''constrained'' free-energy densities f(alpha). For particular eigenvectors of the transfer matrix, the f(alpha) exhibit finite-rangescaling behavior in agreement with the analytically continued...... 'metastable free-energy density This transfer-matrix approach gives a free-energy cost of nucleation that supports the proportionality relation for the decay rate of the metastable phase T proportional to\\Imf alpha\\, even in cases where two metastable states compete. The picture that emerges from this study...

Nucleation of metastable aragonite CaCO3 in seawater.

Science.gov (United States)

Sun, Wenhao; Jayaraman, Saivenkataraman; Chen, Wei; Persson, Kristin A; Ceder, Gerbrand

2015-03-17

Predicting the conditions in which a compound adopts a metastable structure when it crystallizes out of solution is an unsolved and fundamental problem in materials synthesis, and one which, if understood and harnessed, could enable the rational design of synthesis pathways toward or away from metastable structures. Crystallization of metastable phases is particularly accessible via low-temperature solution-based routes, such as chimie douce and hydrothermal synthesis, but although the chemistry of the solution plays a crucial role in governing which polymorph forms, how it does so is poorly understood. Here, we demonstrate an ab initio technique to quantify thermodynamic parameters of surfaces and bulks in equilibrium with an aqueous environment, enabling the calculation of nucleation barriers of competing polymorphs as a function of solution chemistry, thereby predicting the solution conditions governing polymorph selection. We apply this approach to resolve the long-standing "calcite-aragonite problem"--the observation that calcium carbonate precipitates as the metastable aragonite polymorph in marine environments, rather than the stable phase calcite--which is of tremendous relevance to biomineralization, carbon sequestration, paleogeochemistry, and the vulnerability of marine life to ocean acidification. We identify a direct relationship between the calcite surface energy and solution Mg:Ca [corrected] ion concentrations, showing that the calcite nucleation barrier surpasses that of metastable aragonite in solutions with Mg:Ca ratios consistent with modern seawater, allowing aragonite to dominate the kinetics of nucleation. Our ability to quantify how solution parameters distinguish between polymorphs marks an important step toward the ab initio prediction of materials synthesis pathways in solution.

Metastable growth of pure wurtzite InGaAs microstructures.

Science.gov (United States)

Ng, Kar Wei; Ko, Wai Son; Lu, Fanglu; Chang-Hasnain, Connie J

2014-08-13

III-V compound semiconductors can exist in two major crystal phases, namely, zincblende (ZB) and wurtzite (WZ). While ZB is thermodynamically favorable in conventional III-V epitaxy, the pure WZ phase can be stable in nanowires with diameters smaller than certain critical values. However, thin nanowires are more vulnerable to surface recombination, and this can ultimately limit their performances as practical devices. In this work, we study a metastable growth mechanism that can yield purely WZ-phased InGaAs microstructures on silicon. InGaAs nucleates as sharp nanoneedles and expand along both axial and radial directions simultaneously in a core-shell fashion. While the base can scale from tens of nanometers to over a micron, the tip can remain sharp over the entire growth. The sharpness maintains a high local surface-to-volume ratio, favoring hexagonal lattice to grow axially. These unique features lead to the formation of microsized pure WZ InGaAs structures on silicon. To verify that the WZ microstructures are truly metastable, we demonstrate, for the first time, the in situ transformation from WZ to the energy-favorable ZB phase inside a transmission electron microscope. This unconventional core-shell growth mechanism can potentially be applied to other III-V materials systems, enabling the effective utilization of the extraordinary properties of the metastable wurtzite crystals.

Hydrogen storage in TiCr1.2(FeV)x BCC solid solutions

International Nuclear Information System (INIS)

Santos, Sydney F.; Huot, Jacques

2009-01-01

The Ti-V-based BCC solid solutions have been considered attractive candidates for hydrogen storage due to their relatively large hydrogen absorbing capacities near room temperature. In spite of this, improvements of some issues should be achieved to allow the technological applications of these alloys. Higher reversible hydrogen storage capacity, decreasing the hysteresis of PCI curves, and decrease in the cost of the raw materials are needed. In the case of vanadium-rich BCC solid solutions, which usually have large hydrogen storage capacities, the search for raw materials with lower cost is mandatory since pure vanadium is quite expensive. Recently, the substitutions of vanadium in these alloys have been tried and some interesting results were achieved by replacing vanadium by commercial ferrovanadium (FeV) alloy. In the present work, this approach was also adopted and TiCr 1.2 (FeV) x alloy series was investigated. The XRD patterns showed the co-existence of a BCC solid solution and a C14 Laves phase in these alloys. SEM analysis showed the alloys consisted of dendritic microstructure and C14 colonies. The amount of C14 phase increases when the amount of (FeV) decreases in these alloys. Concerning the hydrogen storage, the best results were obtained for the TiCr 1.2 (FeV) 0.4 alloy, which achieved 2.79 mass% of hydrogen storage capacity and 1.36 mass% of reversible hydrogen storage capacity

Isothermal α″ formation in β metastable titanium alloys

International Nuclear Information System (INIS)

Aeby-Gautier, E.; Settefrati, A.; Bruneseaux, F.; Appolaire, B.; Denand, B.; Dehmas, M.; Geandier, G.; Boulet, P.

2013-01-01

Highlights: ► Isothermal kinetics of orthorhombic α″ formation is characterized by HEXRD. ► Cell parameters of parent and product phases are obtained. ► Partitioning of solutes during the transformation and the ageing is discussed. -- Abstract: Thanks to time resolved high energy X-ray diffraction, isothermal decomposition of β metastable phase was studied, directly after solution treatment in the β temperature range, for temperatures ranging from 300 to 450 °C for two beta metastable alloys (Ti 17 and Ti 5553). The formation of an orthorhombic α″ phase is clearly identified at the beginning of the transformation whatever the alloy studied. If transformation occurs at the higher temperature an evolution of α″ is observed toward the hexagonal α phase. The phase amounts and the mean cell parameters of each phase were quantified by the Rietveld refinement method. The obtained cell parameters evolutions and the orthorhombicity of α″ are discussed. Moreover, the orthorhombicity of α″ compared to that obtained for stress induced martensite may indicate a slight partitioning of solutes in isothermal α″

Isothermal α″ formation in β metastable titanium alloys

Energy Technology Data Exchange (ETDEWEB)

Aeby-Gautier, E., E-mail: Elisabeth.Gautier@mines.inpl-nancy.fr [Institut Jean Lamour, UMR CNRS Nancy Université, UPVM 7198, Nancy (France); Settefrati, A. [Institut Jean Lamour, UMR CNRS Nancy Université, UPVM 7198, Nancy (France); Airbus Operations, Materials and Processes, Toulouse (France); Bruneseaux, F. [Institut Jean Lamour, UMR CNRS Nancy Université, UPVM 7198, Nancy (France); Appolaire, B. [Laboratoire d’Etudes des Microstructures ONERA – CNRS Chatillon (France); Denand, B.; Dehmas, M.; Geandier, G.; Boulet, P. [Institut Jean Lamour, UMR CNRS Nancy Université, UPVM 7198, Nancy (France)

2013-11-15

Highlights: ► Isothermal kinetics of orthorhombic α″ formation is characterized by HEXRD. ► Cell parameters of parent and product phases are obtained. ► Partitioning of solutes during the transformation and the ageing is discussed. -- Abstract: Thanks to time resolved high energy X-ray diffraction, isothermal decomposition of β metastable phase was studied, directly after solution treatment in the β temperature range, for temperatures ranging from 300 to 450 °C for two beta metastable alloys (Ti 17 and Ti 5553). The formation of an orthorhombic α″ phase is clearly identified at the beginning of the transformation whatever the alloy studied. If transformation occurs at the higher temperature an evolution of α″ is observed toward the hexagonal α phase. The phase amounts and the mean cell parameters of each phase were quantified by the Rietveld refinement method. The obtained cell parameters evolutions and the orthorhombicity of α″ are discussed. Moreover, the orthorhombicity of α″ compared to that obtained for stress induced martensite may indicate a slight partitioning of solutes in isothermal α″.

Investigation of the structural and hydrogenation properties of disordered Ti-V-Cr-Mo BCC solid solutions

International Nuclear Information System (INIS)

Raufast, C.; Planté, D.; Miraglia, S.

2014-01-01

Highlights: • Materials synthesis and structural analysis of selected compositions of TiVCr(Mo) bcc samples. • Extraction of the thermodynamics relevant parameters for hydride formation and dissociation state of Ti 0.3 V 1.7 Cr 0.7 Mo 0.3 sample. • Discussion of the hydrides practicability. - Abstract: Selected compositions in the Ti-Cr-V-Mo system (with the BCC structure-type) have been synthesized and characterized for structural (crystalline structure, solidification microstructure) and thermodynamic properties (equilibrium and reversible hydrogen storage capacity). We present as well the effect of co-melting with a so-called activating phase that results in a secondary phase development and a subsequent enhancement of the hydrogen sorption kinetics. Ageing properties and applicability of such materials for hybrid hydrogen storage systems are also discussed

A model for metastable magnetism in the hidden-order phase of URu2Si2

Science.gov (United States)

Boyer, Lance; Yakovenko, Victor M.

2018-01-01

We propose an explanation for the experiment by Schemm et al. (2015) where the polar Kerr effect (PKE), indicating time-reversal symmetry (TRS) breaking, was observed in the hidden-order (HO) phase of URu2Si2. The PKE signal on warmup was seen only if a training magnetic field was present on cool-down. Using a Ginzburg-Landau model for a complex order parameter, we show that the system can have a metastable ferromagnetic state producing the PKE, even if the HO ground state respects TRS. We predict that a strong reversed magnetic field should reset the PKE to zero.

Modelling the material behaviour of metastable stainless

NARCIS (Netherlands)

Datta, K.; Geijselaers, Hubertus J.M.; Post, J.; Beyer, J.; Huetink, Han; Cesar de Sa, Jose M.A.; Santos, Abel D.

2007-01-01

Metastable austenitic stainless steels are designed to be thermodynamically unstable such that deformation even at room temperatures can bring about a change in the phase of face centred cubic austenite to either hexagonal close packed martensite and/or to body centred cubic martensite. This solid

Magnetism of CrO overlayers on Fe(001)bcc surface: first principles calculations

Science.gov (United States)

Félix-Medina, Raúl Enrique; Leyva-Lucero, Manuel Andrés; Meza-Aguilar, Salvador; Demangeat, Claude

2018-04-01

Riva et al. [Surf. Sci. 621, 55 (2014)] as well as Calloni et al. [J. Phys.: Condens. Matter 26, 445001 (2014)] have studied the oxydation of Cr films deposited on Fe(001)bcc through low-energy electron diffraction, Auger electron spectroscopy and scanning tunneling microscopy. In the present work we perform a density functional approach within Quantum Expresso code in order to study structural and magnetic properties of CrO overlayers on Fe(001)bcc. The calculations are performed using DFT+U. The investigated systems include O/Cr/Fe(001)bcc, Cr/O/Fe(001)bcc, Cr0.25O0.75/Fe(001)bcc, as well as the O coverage Ox/Cr/Fe(001)bcc (x = 0.25; 0.50). We have found that the ordered CrO overlayer presents an antiferromagnetic coupling between Cr and Fe atoms. The O atoms are located closer to the Fe atoms of the surface than the Cr atoms. The ground state of the systems O/Cr/Fe(001)bcc and Cr/O/Fe(001)bcc corresponds to the O/Cr/Fe(001)bcc system with a magnetic coupling c(2 × 2). The effect of the O monolayer on Cr/Fe(001)bcc changes the ground state from p(1 × 1) ↓ to c(2 × 2) and produces an enhancement of the magnetic moments. The Ox overlayer on Cr/Fe(001)bcc produces an enhancement of the Cr magnetic moments.

Stable and metastable phases in reciprocal systems PbSe + Ag2I2 Ag2Se + PbI2 and PbSe + CdI2 = CdSe + PbI2

International Nuclear Information System (INIS)

Odin, I.N.; Grin'ko, V.V.; Kozlovskij, V.F.; Safronov, E.V.

2005-01-01

Mutual system PbSe + Ag 2 I 2 = Ag 2 Se + PbI 2 is investigated. It is shown that diagonal Ag 2 Se-PbI 2 is stable. Liquidus surface and isothermal section at 633 K of phase diagram of PbSe-Ag 2 Se-PbI 2 system are built. Transformations directing to crystallization metastable ternary compound forming in PbSe-PbI 2 system and metastable polytype modifications of lead iodide in PbSe-Ag 2 Se-PbI 2 system at 620-685 K are studied. By hardening from molten state (1150-1220 K) new interstitial metastable phases crystallizing in CdCl 2 structural type are obtained in PbSe-Ag 2 Se-PbI 2 and PbSe + CdI 2 = CdSe + PbI 2 systems [ru

Stress induced martensitic transformation from bcc to fcc in Ag-Zn

International Nuclear Information System (INIS)

Takezawa, K.; Akamatsu, R.; Marukawa, K.

1995-01-01

The martensitic transformation in Ag-Zn alloys of low-Zn content has been studied by optical and electron microscopic observations and by tensile tests. The β 1 phase of B2 structure transforms to the thermo-elastic martensite having 9R structure similar to Cu-based alloys upon cooling to temperature below Ms. When the β 1 phase is stretched at room temperature, the slip deformation occurs at first and then the stress-induced martensite(SIM) of wedge-like morphology forms. The SIM has the ordered fcc structure containing micro-twins. This direct transformation from bcc to fcc is a unique feature in Ag-Zn alloys. In Cu alloys, martensites of fcc structure appear only after the second transformation from the first transformation product of 9R structure. The critical stress for the martensitic transformation and a degree of order of SIM decrease as the deformation temperature rises. In Ag-Zn alloys, the martensite of disordered fcc is thermally produced also by up-quenching to a higher temperature. In the present study, the relation between martensites of ordered and disordered fcc is discussed through thermodynamical calculations. The condition for the direct transformation from bcc to fcc is also examined. (orig.)

Capability of X-ray diffraction for the study of microstructure of metastable thin films

Directory of Open Access Journals (Sweden)

David Rafaja

2014-11-01

Full Text Available Metastable phases are often used to design materials with outstanding properties, which cannot be achieved with thermodynamically stable compounds. In many cases, the metastable phases are employed as precursors for controlled formation of nanocomposites. This contribution shows how the microstructure of crystalline metastable phases and the formation of nanocomposites can be concluded from X-ray diffraction experiments by taking advantage of the high sensitivity of X-ray diffraction to macroscopic and microscopic lattice deformations and to the dependence of the lattice deformations on the crystallographic direction. The lattice deformations were determined from the positions and from the widths of the diffraction lines, the dependence of the lattice deformations on the crystallographic direction from the anisotropy of the line shift and the line broadening. As an example of the metastable system, the supersaturated solid solution of titanium nitride and aluminium nitride was investigated, which was prepared in the form of thin films by using cathodic arc evaporation of titanium and aluminium in a nitrogen atmosphere. The microstructure of the (Ti,AlN samples under study was tailored by modifying the [Al]/[Ti] ratio in the thin films and the surface mobility of the deposited species.

Suppression of metastable-phase inclusion in N-polar (0001¯) InGaN/GaN multiple quantum wells grown by metalorganic vapor phase epitaxy

International Nuclear Information System (INIS)

Shojiki, Kanako; Iwabuchi, Takuya; Kuboya, Shigeyuki; Choi, Jung-Hun; Tanikawa, Tomoyuki; Hanada, Takashi; Katayama, Ryuji; Matsuoka, Takashi; Usami, Noritaka

2015-01-01

The metastable zincblende (ZB) phase in N-polar (0001 ¯ ) (−c-plane) InGaN/GaN multiple quantum wells (MQWs) grown by metalorganic vapor phase epitaxy is elucidated by the electron backscatter diffraction measurements. From the comparison between the −c-plane and Ga-polar (0001) (+c-plane), the −c-plane MQWs were found to be suffered from the severe ZB-phase inclusion, while ZB-inclusion is negligible in the +c-plane MQWs grown under the same growth conditions. The ZB-phase inclusion is a hurdle for fabricating the −c-plane light-emitting diodes because the islands with a triangular shape appeared on a surface in the ZB-phase domains. To improve the purity of stable wurtzite (WZ)-phase, the optimum conditions were investigated. The ZB-phase is dramatically eliminated with decreasing the V/III ratio and increasing the growth temperature. To obtain much-higher-quality MQWs, the thinner InGaN wells and the hydrogen introduction during GaN barriers growth were tried. Consequently, MQWs with almost pure WZ phase and with atomically smooth surface have been demonstrated

Decadal variability and metastability in the Southern Hemisphere

Science.gov (United States)

O'Kane, Terence; Risbey, James; Franzke, Christian; Horenko, Illia; Monselesan, Didier

2014-05-01

An examination of systematic changes in the metastability of the southern hemisphere 500hPa circulation is performed using both cluster analysis techniques and split flow blocking indices. The cluster methodology is a purely data-driven approach for parametrisation whereby a multi-scale approximation to non-stationary dynamical processes is achieved through optimal sequences of locally stationary fast Vector Auto-Regressive Factor (VARX) processes and some slow (or persistent) hidden process switching between them. Comparison is made with blocking indices commonly used in weather forecasting and climate analysis to identify dynamically relevant metastable regimes in the 500hPa circulation in both reanalysis and AMIP model data sets. Our analysis characterises the metastable regime in both reanalysis and model data sets prior to 1978 as positive and negative phases of a hemispheric mid-latitude blocking state with the Southern Annular Mode (SAM) associated with a transition state. Post 1978, SAM emerges as a true metastable state replacing the negative phase of the hemispheric blocking pattern. The hidden state frequency of occurrences exhibits strong trends. The blocking pattern dominates in the early 1980s then gradually decreases. There is a corresponding increase in the SAM frequency of occurrence. This trend is largely evident in the reanalysis summer and spring but was not evident in the AMIP data set. Non-stationary cluster analysis was then further used to identify the Southern Oceans response to the systematic changes in the mid-latitude atmospheric circulation and identify dynamical regimes associated with subsurface thermocline anomalies which were found to teleconnect the Pacific and Atlantic regions of the Antarctic Circumpolar Current (ACC).

Preparation of meta-stable phases of barium titanate by Sol-hydrothermal method

Directory of Open Access Journals (Sweden)

Mahalakshmi Selvaraj

2015-11-01

Full Text Available Two low-cost chemical methods of sol–gel and the hydrothermal process have been strategically combined to fabricate barium titanate (BaTiO3 nanopowders. This method was tested for various synthesis temperatures (100 °C to 250 °C employing barium dichloride (BaCl2 and titanium tetrachloride (TiCl4 as precursors and sodium hydroxide (NaOH as mineralizer for synthesis of BaTiO3 nanopowders. The as-prepared BaTiO3 powders were investigated for structural characteristics using x-ray diffraction (XRD, scanning electron microscopy (SEM and transmission electron microscopy (TEM. The overall analysis indicates that the hydrothermal conditions create a gentle environment to promote the formation of crystalline phase directly from amorphous phase at the very low processing temperatures investigated. XRD analysis showed phase transitions from cubic - tetragonal - orthorhombic - rhombohedral with increasing synthesis temperature and calculated grain sizes were 34 – 38 nm (using the Scherrer formula. SEM and TEM analysis verified that the BaTiO3 nanopowders synthesized by this method were spherical in shape and about 114 - 170 nm in size. The particle distribution in both SEM and TEM shows that as the reaction temperature increases from 100 °C to 250 °C, the particles agglomerate. Selective area electron diffraction (SAED shows that the particles are crystalline in nature. The study shows that choosing suitable precursor and optimizing pressure and temperature; different meta-stable (ferroelectric phases of undoped BaTiO3 nanopowders can be stabilized by the sol-hydrothermal method.

On Weak-BCC-Algebras

Science.gov (United States)

Thomys, Janus; Zhang, Xiaohong

2013-01-01

We describe weak-BCC-algebras (also called BZ-algebras) in which the condition (x∗y)∗z = (x∗z)∗y is satisfied only in the case when elements x, y belong to the same branch. We also characterize ideals, nilradicals, and nilpotent elements of such algebras. PMID:24311983

Localization of metastable atom beams with optical standing waves: nanolithography at the heisenberg limit

Science.gov (United States)

Johnson; Thywissen; Dekker; Berggren; Chu; Younkin; Prentiss

1998-06-05

The spatially dependent de-excitation of a beam of metastable argon atoms, traveling through an optical standing wave, produced a periodic array of localized metastable atoms with position and momentum spreads approaching the limit stated by the Heisenberg uncertainty principle. Silicon and silicon dioxide substrates placed in the path of the atom beam were patterned by the metastable atoms. The de-excitation of metastable atoms upon collision with the surface promoted the deposition of a carbonaceous film from a vapor-phase hydrocarbon precursor. The resulting patterns were imaged both directly and after chemical etching. Thus, quantum-mechanical steady-state atom distributions can be used for sub-0.1-micrometer lithography.

Short-range order clustering in BCC Fe-Mn alloys induced by severe plastic deformation

Science.gov (United States)

Shabashov, V. A.; Kozlov, K. A.; Sagaradze, V. V.; Nikolaev, A. L.; Lyashkov, K. A.; Semyonkin, V. A.; Voronin, V. I.

2018-03-01

The effect of severe plastic deformation, namely, high-pressure torsion (HPT) at different temperatures and ball milling (BM) at different time intervals, has been investigated by means of Mössbauer spectroscopy in Fe100-xMnx (x = 4.1, 6.8, 9) alloys. Deformation affects the short-range clustering (SRC) in BCC lattice. Two processes occur: destruction of SRC by moving dislocations and enhancement of the SRC by migration of non-equilibrium defects. Destruction of SRC prevails during HPT at 80-293 K; whereas enhancement of SRC dominates at 473-573 K. BM starts enhancing the SRC formation at as low as 293 K due to local heating at impacts. The efficiency of HPT in terms of enhancing SRC increases with increasing temperature. The authors suppose that at low temperatures, a significant fraction of vacancies are excluded from enhancing SRC because of formation of mobile bi- and tri-vacancies having low efficiency of enhancing SRC as compared to that of mono vacancies. Milling of BCC Fe100-xMnx alloys stabilises the BCC phase with respect to α → γ transition at subsequent isothermal annealing because of a high degree of work hardening and formation of composition inhomogeneity.

First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al-TM (TM = Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods

International Nuclear Information System (INIS)

Ghosh, G.; Walle, A. van de; Asta, M.

2008-01-01

The thermodynamic properties of solid solutions with body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures in the Al-TM (TM = Ti, Zr and Hf) systems are calculated from first-principles using cluster expansion (CE), Monte-Carlo simulation and supercell methods. The 32-atom special quasirandom structure (SQS) supercells are employed to compute properties at 25, 50 and 75 at.% TM compositions, and 64-atom supercells have been employed to compute properties of alloys in the dilute concentration limit (one solute and 63 solvent atoms). In general, the energy of mixing (Δ m E) calculated by CE and dilute supercells agree very well. In the concentrated region, the Δ m E values calculated by CE and SQS methods also agree well in many cases; however, noteworthy discrepancies are found in some cases, which we argue originate from inherent elastic and dynamic instabilities of the relevant parent lattice structures. The importance of short-range order on the calculated values of Δ m E for hcp Al-Ti alloys is demonstrated. We also present calculated results for the composition dependence of the atomic volumes in random solid solutions with bcc, fcc and hcp structures. The properties of solid solutions reported here may be integrated within the CALPHAD formalism to develop reliable thermodynamic databases in order to facilitate: (i) calculations of stable and metastable phase diagrams of binary and multicomponent systems, (ii) alloy design, and (iii) processing of Al-TM-based alloys

Reconstructive structural phase transitions in dense Mg

International Nuclear Information System (INIS)

Yao Yansun; Klug, Dennis D

2012-01-01

The question raised recently about whether the high-pressure phase transitions of Mg follow a hexagonal close-packed (hcp) → body centered cubic (bcc) or hcp → double hexagonal close-packed (dhcp) → bcc sequence at room temperature is examined by the use of first principles density functional methods. Enthalpy calculations show that the bcc structure replaces the hcp structure to become the most stable structure near 48 GPa, whereas the dhcp structure is never the most stable structure in the pressure range of interest. The characterized phase-transition mechanisms indicate that the hcp → dhcp transition is also associated with a higher enthalpy barrier. At room temperature, the structural sequence hcp → bcc is therefore more energetically favorable for Mg. The same conclusion is also reached from the simulations of the phase transitions using metadynamics methods. At room temperature, the metadynamics simulations predict the onset of a hcp → bcc transition at 40 GPa and the transition becomes more prominent upon further compression. At high temperatures, the metadynamics simulations reveal a structural fluctuation among the hcp, dhcp, and bcc structures at 15 GPa. With increasing pressure, the structural evolution at high temperatures becomes more unambiguous and eventually settles to a bcc structure once sufficient pressure is applied. (paper)

Equation of state and thermodynamic properties of BCC metals

Directory of Open Access Journals (Sweden)

Vu Van Hung, N.T. Hoa

2017-10-01

Full Text Available The moment method in statistical dynamics is used to study the equation of state and thermodynamic properties of the bcc metals taking into account the anharmonicity effects of the lattice vibrations and hydrostatic pressures. The explicit expressions of the lattice constant, thermal expansion  oefficient, and the specific heats of the bcc metals are derived within the fourth order moment approximation. The termodynamic quantities of W, Nb, Fe,and Ta metals are calculated as a function of the pressure, and they are in good agreement with the corresponding results obtained from the first principles calculations and experimental results. The effective pair potentials work well for the calculations of bcc metals.

The development of BCC

International Nuclear Information System (INIS)

He Xiaoping; Yang Hailiang; Sun Jianfeng; Ren Shuqing; Zhang Jiasheng; Shi Lei; Peng Jianchang; Li Hongyu; Qiu Aici; Tang Junping; Xi'an Jiaotong Univ., Xi'an

2004-01-01

An analysis of principle of a BCC for measuring ion beam density and the main reasons related to the measuring accuracy were presented. An array of 13 biased charge collecrors was designed for the measurement of ion beam density of 'FLASH-II' high power ion beam source, and the data of experiments was analyzed. (authors)

Uhlenbeck-Ford model: Phase diagram and corresponding-states analysis

Science.gov (United States)

Paula Leite, Rodolfo; Santos-Flórez, Pedro Antonio; de Koning, Maurice

2017-09-01

Using molecular dynamics simulations and nonequilibrium thermodynamic-integration techniques we compute the Helmholtz free energies of the body-centered-cubic (bcc), face-centered-cubic (fcc), hexagonal close-packed, and fluid phases of the Uhlenbeck-Ford model (UFM) and use the results to construct its phase diagram. The pair interaction associated with the UFM is characterized by an ultrasoft, purely repulsive pair potential that diverges logarithmically at the origin. We find that the bcc and fcc are the only thermodynamically stable crystalline phases in the phase diagram. Furthermore, we report the existence of two reentrant transition sequences as a function of the number density, one featuring a fluid-bcc-fluid succession and another displaying a bcc-fcc-bcc sequence near the triple point. We find strong resemblances to the phase behavior of other soft, purely repulsive systems such as the Gaussian-core model (GCM), inverse-power-law, and Yukawa potentials. In particular, we find that the fcc-bcc-fluid triple point and the phase boundaries in its vicinity are in good agreement with the prediction supplied by a recently proposed corresponding-states principle [J. Chem. Phys. 134, 241101 (2011), 10.1063/1.3605659; Europhys. Lett. 100, 66004 (2012), 10.1209/0295-5075/100/66004]. The particularly strong resemblance between the behavior of the UFM and GCM models are also discussed.

Structure and creep of Russian reactor steels with a BCC structure

Science.gov (United States)

Sagaradze, V. V.; Kochetkova, T. N.; Kataeva, N. V.; Kozlov, K. A.; Zavalishin, V. A.; Vil'danova, N. F.; Ageev, V. S.; Leont'eva-Smirnova, M. V.; Nikitina, A. A.

2017-05-01

The structural phase transformations have been revealed and the characteristics of the creep and long-term strength at 650, 670, and 700°C and 60-140 MPa have been determined in six Russian reactor steels with a bcc structure after quenching and high-temperature tempering. Creep tests were carried out using specially designed longitudinal and transverse microsamples, which were fabricated from the shells of the fuel elements used in the BN-600 fast neutron reactor. It has been found that the creep rate of the reactor bcc steels is determined by the stability of the lath martensitic and ferritic structures in relation to the diffusion processes of recovery and recrystallization. The highest-temperature oxide-free steel contains the maximum amount of the refractory elements and carbides. The steel strengthened by the thermally stable Y-Ti nanooxides has a record high-temperature strength. The creep rate at 700°C and 100 MPa in the samples of this steel is lower by an order of magnitude and the time to fracture is 100 times greater than that in the oxide-free reactor steels.

Collisional interaction between metastable neon atoms

International Nuclear Information System (INIS)

Drunen, Wouter Johannes van

2008-01-01

In this thesis, the study of cold gases of neon atoms in different metastable states is described. It contains measurements of the collisional parameters for both the 3s[3/2] 2 and the 3s'[1/2] 0 metastable state and the dependence of the inelastic loss on external fields. Furthermore, the investigation of frequency dependent laser-induced collisions, and the possibility to excite photoassociation resonances is presented. For the measurements described here, neon atoms have been confined in a magnetooptical trap, in a magnetostatic trap, or in an optical dipole trap, respectively. By laser cooling inside the magnetic trap, atomic samples with more than 95 percent occupation of the magnetic substate m J = +2 could be prepared. They have a typical temperature of 0.5 mK, central densities up to 10 11 cm -3 , and a central phase-space density of up to 2.2.10 -7 . After loading the optical dipole trap from the magnetic trap, 2.5.10 6 atoms with typical temperatures of 0.1 mK, and central densities up to 5.10 10 cm -3 were trapped. By evaporative cooling of the atoms in the magnetic trap we could increase the phase-space density by a factor of 200 to 5.10 -5 . Investigating the frequency dependence of laser-induced collisions did not reveal an experimental signature for the excitation of photoassociation resonances. For the 3 D 3 line a frequency dependence of laser enhanced Penning ionization was observed. Measurement of the two-body loss coefficient as function of the magnetic field showed a field dependence of the inelastic loss. These losses increase towards both small and large offset fields. The implementation of an optical dipole trap allowed us to trap the 3 P 0 metastable state. From the trap loss measurements we determined the two-body loss coefficient of the 3 P 0 metastable state for both bosonic isotopes 20 Ne and 22 Ne. For 20 Ne we obtained β=6 +5 -4 .10 -10 cm 3 /s and for 22 Ne β = 11 +7 -6 .10 -10 cm 3 /s. (orig.)

Pre-melting hcp to bcc Transition in Beryllium: A Study by First-Principles Phonon Quasiparticle Approach

Science.gov (United States)

Zhang, D. B., Sr.

2017-12-01

Beryllium (Be) is an important material with wide applications ranging from aerospace components to X-ray equipments. Yet a precise understanding of its phase diagram remains elusive. We have investigated the phase stability of Be using a recently developed hybrid free energy computation method that accounts for anharmonic effects by invoking phonon quasiparticles. We find that the hcp to bcc transition occurs near the melting curve at 0

Phase Transformation of Metastable Austenite in Steel during Nano indentation

International Nuclear Information System (INIS)

Ahn, Taehong; Lee, Sung Bo; Han, Heung Nam; Park, Kyungtae

2013-01-01

These can produce geometrical softening accompanied by a sudden displacement excursion during load-controlled nanoindentation, which referred to in the literature as a pop-in. In this study, phase transformation of metastable austenite to stress-induced ε martensite which causes pop-ins during nanoindentation of steel will be reported and discussed. This study investigated the relationship between pop-in behavior of austenite in the early stage of nanoindentation and formation of ε martensite based on microstructural analyses. The load-displacement curve obtained from nanoindentation revealed stepwise pop-ins in the early stage of plastic deformation. From analyses of high resolution TEM images, a cluster of banded structure under the indent turned out a juxtaposition of (111) planes of γ austenite and (0001) planes of ε martensite. The calculation of displacement along indentation axis for (111) slip system by formation of ε martensite showed that geometrical softening can also occur by ε martensite formation when considering that the stress-induced ε martensite transformation is the predominant deformation mode in the early stage of plastic deformation and its monopartial nature as well. These microstructural investigations strongly suggest that the pop-in behavior in the early stage of plastic deformation of austenite is closely related to the formation of ε martensite

Phase Transformation of Metastable Austenite in Steel during Nano indentation

Energy Technology Data Exchange (ETDEWEB)

Ahn, Taehong [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Lee, Sung Bo; Han, Heung Nam [Seoul National Univ., Seoul (Korea, Republic of); Park, Kyungtae [Hanbat National Univ., Daejeon (Korea, Republic of)

2013-05-15

These can produce geometrical softening accompanied by a sudden displacement excursion during load-controlled nanoindentation, which referred to in the literature as a pop-in. In this study, phase transformation of metastable austenite to stress-induced ε martensite which causes pop-ins during nanoindentation of steel will be reported and discussed. This study investigated the relationship between pop-in behavior of austenite in the early stage of nanoindentation and formation of ε martensite based on microstructural analyses. The load-displacement curve obtained from nanoindentation revealed stepwise pop-ins in the early stage of plastic deformation. From analyses of high resolution TEM images, a cluster of banded structure under the indent turned out a juxtaposition of (111) planes of γ austenite and (0001) planes of ε martensite. The calculation of displacement along indentation axis for (111) slip system by formation of ε martensite showed that geometrical softening can also occur by ε martensite formation when considering that the stress-induced ε martensite transformation is the predominant deformation mode in the early stage of plastic deformation and its monopartial nature as well. These microstructural investigations strongly suggest that the pop-in behavior in the early stage of plastic deformation of austenite is closely related to the formation of ε martensite.

Stable and metastable equilibria in PbSe + SnI2=SnSe + PbI2

International Nuclear Information System (INIS)

Odin, I.N.; Grin'ko, V.V.; Kozlovskij, V.F.; Demidova, E.D.

2003-01-01

T-x-y phase diagrams of the PbSe + SnI 2 =SnSe + PbI 2 mutual system (stable states) are plotted for the first time. It is shown that melt, solid solutions on the base of components of the mutual system and phase on the base of Sn 2 SeI 4 take part in phase equilibria. Transformations in the PbSe + SnI 2 =SnSe + PbI 2 mutual system leading to crystallization of metastable polytype modifications of lead iodides and metastable ternary compound forming in PbSe-PbI 2 system are investigated for the first time [ru

Hydrothermal synthesis and characterization of a two-dimensional piperazinium cobalt–zinc phosphate via a metastable one-dimensional phase

International Nuclear Information System (INIS)

Torre-Fernández, Laura; Khainakova, Olena A.; Espina, Aránzazu; Amghouz, Zakariae; Khainakov, Sergei A.; Alfonso, Belén F.; Blanco, Jesús A.; García, José R.; García-Granda, Santiago

2015-01-01

A two-dimensional piperazinium cobalt–zinc phosphate, formulated as (C 4 N 2 H 12 ) 1.5 (Co 0.6 Zn 0.4 ) 2 (HPO 4 ) 2 (PO 4 )·H 2 O (2D), was synthesized under hydrothermal conditions. The crystal structure was determined using single-crystal X-ray diffraction data (monoclinic P2 1 /c, a=8.1165(3) Å, b=26.2301(10) Å, c=8.3595(4) Å, and β=110.930(5)°) and the hydrogen atom positions were optimized by DFT calculations. A single-crystal corresponding to one-dimensional metastable phase, (C 4 N 2 H 12 )Co 0.3 Zn 0.7 (HPO 4 ) 2 ·H 2 O (1D), was also isolated and the crystal structure was determined (monoclinic P2 1 /c, a=8.9120(6) Å, b=14.0290(1) Å, c=12.2494(5) Å, and β=130.884(6)°). The bulk was characterized by chemical (C–H–N) analysis, powder X-ray diffraction (PXRD), powder X-ray thermodiffractometry (HT-XRD), transmission electron microscopy (STEM(DF)-EDX and EFTEM), and thermal analysis (TG/SDTA-MS), including activation energy data of its thermal decomposition. The magnetic susceptibility and magnetization measurements show no magnetic ordering down to 4 K. - Graphical abstract: Hydrothermal synthesis and structural characterization of a two-dimensional piperazinium cobalt–zinc phosphate, (C 4 N 2 H 12 ) 1.5 (Co 0.6 Zn 0.4 ) 2 (HPO 4 ) 2 (PO 4 )·H 2 O (2D), have been reported. The crystal structure of a one-dimensional piperazinium cobalt–zinc phosphate, (C 4 N 2 H 12 )Co 0.3 Zn 0.7 (HPO 4 ) 2 ·H 2 O (1D) a metastable phase during the hydrothermal synthesis, was also determined. The thermal behavior of 2D compound is strongly dependent on the selected heating rate and the magnetic susceptibility and magnetization measurements show no magnetic ordering down to 4 K. - Highlights: • A 2D piperazinium cobalt–zinc phosphate has been synthesized and characterized. • Crystal structure of 1D metastable phase was also determined. • Thermal behavior of 2D compound is strongly dependent on the selected heating rate. • Magnetic

The incidence of metastatic basal cell carcinoma (mBCC) in Denmark, 1997-2010.

Science.gov (United States)

Nguyen-Nielsen, Mary; Wang, Lisa; Pedersen, Lars; Olesen, Anne Braae; Hou, Jeannie; Mackey, Howard; McCusker, Margaret; Basset-Seguin, Nicole; Fryzek, Jon; Vyberg, Mogens

2015-01-01

Few data exist on the occurrence of metastatic basal cell carcinoma (mBCC). To identify all cases of mBCC in Denmark over a 14-year period. We searched the Danish National Patient Registry covering all Danish hospitals, the Danish Cancer Registry, the National Pathology Registry and the Causes of Death Registry during the period 1997 to 2010 for potential cases of mBCC registered according to the International classification of diseases ICD-10 and the International Systemized Nomenclature of Medicine (SNOMED). We identified 126,627 patients with a history of primary basal cell carcinoma (BCC) in the registries during the 14-year study period. Using case identifications from the four registries, a total of 170 potential mBCC cases were identified. However, after a pathology review, only five cases could be confirmed, of which three were basosquamous carcinomas. The 14-year cumulative incidence proportion of mBCC was 0.0039% (95% CI 0.0016-0.0083) among individuals with a history of previous BCC (n = 126,627) and 0.0001% (95% CI 0.0000-0.0002) in the general population. MBCC is a rare disease and only a small proportion of potential cases identified in automated clinical databases or registries can be confirmed by pathology and medical record review.

Untitled

Indian Academy of Sciences (India)

The solid solubility of Coin Alcan be increased to at least 1.7% by melt spinning. 2. The as-solidified structure is not completely homogeneous. Clustering effects and formation of D12-type ordered regions are observed in localized regions. 3. Two metastable crystalline phases, (a) b.c.c. with a = 0.286mm and (b) fc.c. with.

Electrically induced metastability in SI-GaAs studied by positron lifetime spectroscopy

International Nuclear Information System (INIS)

Luo, Y.L.; Beling, C.D.; Fung, S.; Ling, C.C.; Lui, M.K.; Mui, W.K.

2001-01-01

Recently, a room temperature electrically induced metastability in semi-insulating (SI)-GaAs has been reported in which the normally high resistance state of SI-GaAs converts into a low resistance state when breakdown electric fields are applied to the metal/Si-GaAs/metal system. The low resistance state persists when the electric field is lowered below the breakdown bias and as such may thus be considered as metastable state of the material. To clarify whether the high field breakdown has its origins in some atomic configurational change induced through high energy electron collisions we have employed positron lifetime spectroscopy. Lifetime spectra that have been taken at the same bias in both the high current and low current phases show that the positron lifetime in the metastable state has no change within the experimental error from that of the normal state, thus suggesting that the metastability is most likely of purely electronic origin. (orig.)

Phase selection during pulsed laser annealing of Fe-V alloys

International Nuclear Information System (INIS)

Perepezko, J.H.; Follstaedt, D.M.; Peercy, P.S.

1987-01-01

Pulsed laser melting of the low-temperature σ (tetragonal, D8/sub b/) phase has been used to generate a liquid undercooled with respect to the melting point of the higher-temperature, equilibrium α (bcc) solid solution in equiatomic Fe-V alloys. From calculations based on reported thermodynamic data and equilibrium transformation temperatures, the metastable melting point of the σ phase is about 1720 K for an Fe-50 at.% V alloy, which is 54 K below the melting temperature of the α phase. During rapid heating of well-annealed σ-phase material with a 30 ns laser pulse to above melt threshold, the σ → α reaction is suppressed, so that the melt zone is undercooled by -- 54 K with respect to the equilibrium α phase. The α phase nucleates from the undercooled molten surface layer and is retained during the subsequent rapid cooling (-- 10/sup 10/ K/s) because of the relatively sluggish α → σ transformation. X-ray diffraction (Read camera) and TEM identified the σ phase in the near-surface after melting σ with incident laser energies (1.0-1.41 J/cm/sup 2/) which are well above the melt threshold as determined by changes in reflectivity (-- 0.7 J/cm/sup 2/). The α phase nucleated from the undercooled liquid within -- 20 ns

Metastability in Field Theory and Statistical Mechanics

International Nuclear Information System (INIS)

Carvalho, C.A. de.

1984-01-01

After a phase transition analysis which can occur in the framework of a scalar field theory, at finite temperature and in presence of a external field, possibles metastable situations are studied and also how is their relationship with the transitions. In both cases it is used a semiclassical approximation to the theory which, in Statistical Mechanics, corresponds to the droplet-bubble model. (L.C.) [pt

Formation of metastable tetragonal zirconia nanoparticles: Competitive influence of the dopants and surface state

Energy Technology Data Exchange (ETDEWEB)

Gorban, Oksana, E-mail: matscidep@aim.com [Donetsk Institute for Physics and Engineering named after A.A. Galkin of the NAS of Ukraine, Nauki av. 46, Kyiv 03680 (Ukraine); Synyakina, Susanna; Volkova, Galina; Gorban, Sergey; Konstantiova, Tetyana [Donetsk Institute for Physics and Engineering named after A.A. Galkin of the NAS of Ukraine, Nauki av. 46, Kyiv 03680 (Ukraine); Lyubchik, Svetlana, E-mail: s_lyubchik@yahoo.com [REQUIMTE, Universida de Nova de Lisboa, 2829-516 Caparica (Portugal)

2015-12-15

The effect of the surface modification of the nanoparticles of amorphous and crystalline partially stabilized zirconia by fluoride ions on stability of the metastable tetragonal phase was investigated. Based on the DSC, titrimetry and FTIR spectroscopy data it was proven that surface modification of the xerogel resulted from an exchange of the fluoride ions with the basic OH groups. The effect of the powder pre-calcination temperature before modification on the formation of metastable tetragonal phase in partially stabilized zirconia was investigated. It was shown that the main factor of tetragonal zirconia stabilization is the state of nanoparticles surface at pre-crystallization temperatures.

Determination of the magnetocaloric entropy change in the presence of phase separation and metastability: The case of Eu0.58Sr0.42MnO3

International Nuclear Information System (INIS)

Guillou, F.; Hardy, V.; Fruchart, D.; Zawilski, B.

2014-01-01

The magnetocaloric effect (MCE) in the manganite Eu 0.58 Sr 0.42 MnO 3 was derived by different methods, in a field range very sensitive to the phenomenon of phase separation. It turns out that a strong scatter in the MCE features was observed. When the applied field is less than the field required to complete the transition, it is found that the MCE can be strongly overestimated by “standard” indirect measurements. A way to properly estimate the MCE around a first order transition in the presence of phase separation and metastability is proposed. - Highlights: • The entropy change was investigated in an oxide with pronounced metastable effects. • A strong scatter is observed among results derived from several indirect methods. • It is found that even the calorimetric approach can be proned to artefacts. • A method is proposed to evaluate a “real” magnetocaloric entropy change

Lattice dynamical study of omega phase formation in Zr-Al system

International Nuclear Information System (INIS)

Ghosh, P.S.; Arya, A.; Kulkarni, U.D.; Dey, G.K.

2011-01-01

The hexagonal ω phase occurs in the alloys in which the high temperature β phase (bcc) is stabilized with respect to the martensitic β -> ω transformation. The compositional ranges over which the ω phase can be stabilized is the characteristic of the alloy system under consideration. The formation of ordered ω (B8 2 -Zr 2 Al) phase, having space group P6 3 /mmc has been viewed in terms of a superimposition of displacive and replacive components of phase transformation. While the lattice collapse mechanism of β -> ω transformation is displacive in nature; a replacive transformation involving diffusion is required for decorating different sublattice sites by different atomic species. Although, the extent of overlap of these transformations in the formation of ordered ω phase has not been established so far; attempts have been made to explore this aspect by examining the sequential formation of several intermediate stable/metastable phases. The partial collapse of 2nd - 3rd and 5th - 6th planes along (111) direction leads to intermediate trigonal ω ' phase upto which the transformation is purely displacive in nature. A chemical ordering sets in after this step leading to B82 structure via ω'' structure. Density functional plane wave based calculations using the projector augmented wave (PAW) potentials are employed under the generalized gradient approximation to exchange and correlation to study (a) relative ground state stabilities of these phases, (b) variation of total energy as a function of displacement (z, z = 0 to 1/12) and (c) Frozen-phonon calculations for 2/3 longitudinal phonon along (111) direction. The energy-displacement curve for the B2 structure shows nearly harmonic behavior for small displacements but shows strong anharmonic behavior for large displacements making trigonal ω ' structure metastable with respect to this kind of transformations. The phonon dispersion of B2 structure exhibits imaginary frequencies along (111) making it a

A metastable helium trap for atomic collision physics

International Nuclear Information System (INIS)

Colla, M.; Gulley, R.; Uhlmann, L.; Hoogerland, M.D.; Baldwin, K.G.H.; Buckman, S.J.

1999-01-01

Full text: Metastable helium in the 2 3 S state is an important species for atom optics and atomic collision physics. Because of its large internal energy (20eV), long lifetime (∼8000s) and large collision cross section for a range of processes, metastable helium plays an important role in atmospheric physics, plasma discharges and gas laser physics. We have embarked on a program of studies on atom-atom and electron-atom collision processes involving cold metastable helium. We confine metastable helium atoms in a magneto-optic trap (MOT), which is loaded by a transversely collimated, slowed and 2-D focussed atomic beam. We employ diode laser tuned to the 1083 nm (2 3 S 1 - 2 3 P2 1 ) transition to generate laser cooling forces in both the loading beam and the trap. Approximately 10 million helium atoms are trapped at temperatures of ∼ 1mK. We use phase modulation spectroscopy to measure the trapped atomic density. The cold, trapped atoms can collide to produce either atomic He + or molecular He 2 + ions by Penning Ionisation (PI) or Associative Ionisation (AI). The rate of formation of these ions is dependant upon the detuning of the trapping laser from resonance. A further laser can be used to connect the 2 3 S 1 state to another higher lying excited state, and variation of the probe laser detuning used to measure interatomic collision potential. Electron-atom collision processes are studied using a monochromatic electron beam with a well defined spatial current distribution. The total trap loss due to electron collisions is measured as a function of electron energy. Results will be presented for these atomic collision physics measurements involving cold, trapped metastable helium atoms. Copyright (1999) Australian Optical Society

Collisional interaction between metastable neon atoms

Energy Technology Data Exchange (ETDEWEB)

Drunen, Wouter Johannes van

2008-07-07

In this thesis, the study of cold gases of neon atoms in different metastable states is described. It contains measurements of the collisional parameters for both the 3s[3/2]{sub 2} and the 3s'[1/2]{sub 0} metastable state and the dependence of the inelastic loss on external fields. Furthermore, the investigation of frequency dependent laser-induced collisions, and the possibility to excite photoassociation resonances is presented. For the measurements described here, neon atoms have been confined in a magnetooptical trap, in a magnetostatic trap, or in an optical dipole trap, respectively. By laser cooling inside the magnetic trap, atomic samples with more than 95 percent occupation of the magnetic substate m{sub J} = +2 could be prepared. They have a typical temperature of 0.5 mK, central densities up to 10{sup 11} cm{sup -3}, and a central phase-space density of up to 2.2.10{sup -7}. After loading the optical dipole trap from the magnetic trap, 2.5.10{sup 6} atoms with typical temperatures of 0.1 mK, and central densities up to 5.10{sup 10} cm{sup -3} were trapped. By evaporative cooling of the atoms in the magnetic trap we could increase the phase-space density by a factor of 200 to 5.10{sup -5}. Investigating the frequency dependence of laser-induced collisions did not reveal an experimental signature for the excitation of photoassociation resonances. For the {sup 3}D{sub 3} line a frequency dependence of laser enhanced Penning ionization was observed. Measurement of the two-body loss coefficient as function of the magnetic field showed a field dependence of the inelastic loss. These losses increase towards both small and large offset fields. The implementation of an optical dipole trap allowed us to trap the {sup 3}P{sub 0} metastable state. From the trap loss measurements we determined the two-body loss coefficient of the {sup 3}P{sub 0} metastable state for both bosonic isotopes {sup 20}Ne and {sup 22}Ne. For {sup 20}Ne we obtained {beta}=6{sup +5}{sub

Heterophase fluctuation of omega phase and X-ray diffuse scattering from dual phase structure

International Nuclear Information System (INIS)

Farjami, Susan; Kubo, Hiroshi

2003-01-01

Heterophase fluctuation of athermal omega embryos has been analyzed by assuming a dual phase structure of omega embryos composed of omega and bcc matrix phase. The two-dimensional modulation of dual phase was suggested from the quantitative estimation of coherent free energy of omega embryos using microscopic theory of elasticity and the Landau anharmonic theory for phase transformation. The X-ray diffraction theory was developed in connection to the formation of omega embryos having the dual phase structure. The offset of the diffuse peak position from the ideal omega point in the X-ray diffraction pattern is attributed to the dual phase (incommensurate phase) of omega embryos. It was also shown that the ellipsoidal shape of the diffuse intensity tailing toward the fundamental spot of the matrix phase is originated from the equilibrium shape of the omega embryo. The quantitative estimation of elastic energy modulus (EEM) in the disordered bcc matrix and in the ordered bcc matrix indicates a difference in the deviation amount of the minimum point k(q m ) from the ideal omega point k(q ω ) and a difference in the elliptical shape of embryos

About oxide dispersion particles chemical compatibility with areas coherent dissipation/sub-grains of bcc-alloys in Fe - (Cr, V, Mo, W systems

Directory of Open Access Journals (Sweden)

Udovsky A.

2016-01-01

Full Text Available A concept of partial magnetic moments (PMM of the iron atoms located in the first ч four coordination spheres (1÷4 CS for bcc lattice have been introduced based on analysis of results obtained by quantum-mechanical calculations (QMC for volume dependence of the average magnetic moment ferromagnetic (FM Fe. The values of these moments have been calculated for pure bcc Fe and bcc - Fe-Cr alloys. This concept has been used to formulate a three sub-lattice model for binary FM alloys of the Fe-M systems (M is an alloying paramagnetic element. Physical reason for sign change dependence of the short-range order and mixing enthalpy obtained by QMCs for Fe-(Cr, V bcc phases has been found. Using this model it has been predicted that static displacements of Fe - atoms in alloy matrix increase with increasing the of CS number and result in reducing of the area of coherent dissipation (ACD size with growth of the dimension factor (DF in the Fe-(Cr, V, Mo, W systems in agreement with the X-ray experiments. It has been shown theoretically that anisotropy of spin- density in bcc lattice Fe and DF in binary Fe - (Cr, V, Mo, W systems is main factor for origins of segregations on small angle boundaries of ACD and sub-grains boundaries To prevent the coagulation of both ACD and sub-grains, and to increase the strength of alloys, it is advisable to add oxide dispersion particles into ferrite steel taking into account their chemical compatibility and coherent interfacing with the crystalline lattice of a ferrite matrix. Application of phase diagrams for binary and ternary the Fe-(Y, Zr-O systems to verify chemical compatibility of oxide dispersion particles with ferrite matrix have been discussed

Metastable states of plasma particles close to a charged surface

Energy Technology Data Exchange (ETDEWEB)

Shavlov, A. V., E-mail: shavlov@ikz.ru [The Institute of the Earth Cryosphere, RAS Siberian branch, 625000, P.O. 1230, Tyumen (Russian Federation); Tyumen State Oil and Gas University, 38, Volodarskogo St., 625000, Tyumen (Russian Federation); Dzhumandzhi, V. A. [The Institute of the Earth Cryosphere, RAS Siberian branch, 625000, P.O. 1230, Tyumen (Russian Federation)

2015-09-15

The free energy of the plasma particles and the charged surface that form an electroneutral system is calculated on the basis of the Poisson-Boltzmann equation. It is shown that, owing to correlation of light plasma particles near the charged surface and close to heavy particles of high charge, there can be metastable states in plasma. The corresponding phase charts of metastable states of the separate components of plasma, and plasma as a whole, are constructed. These charts depend on temperature, the charge magnitude, the size of the particles, and the share of the charge of the light carriers out of the total charge of the plasma particles.

Hydrothermal synthesis and characterization of a two-dimensional piperazinium cobalt–zinc phosphate via a metastable one-dimensional phase

Energy Technology Data Exchange (ETDEWEB)

Torre-Fernández, Laura; Khainakova, Olena A. [Departamentos de Química Física y Analítica y Química Orgánica e Inorgánica, Universidad de Oviedo-CINN, 33006 Oviedo (Spain); Espina, Aránzazu [Servicios Científico Técnicos, Universidad de Oviedo, 33006 Oviedo (Spain); Amghouz, Zakariae, E-mail: amghouz.uo@uniovi.es [Servicios Científico Técnicos, Universidad de Oviedo, 33006 Oviedo (Spain); Khainakov, Sergei A. [Servicios Científico Técnicos, Universidad de Oviedo, 33006 Oviedo (Spain); Alfonso, Belén F.; Blanco, Jesús A. [Departamento de Física, Universidad de Oviedo, 33007 Oviedo (Spain); García, José R.; García-Granda, Santiago [Departamentos de Química Física y Analítica y Química Orgánica e Inorgánica, Universidad de Oviedo-CINN, 33006 Oviedo (Spain)

2015-05-15

A two-dimensional piperazinium cobalt–zinc phosphate, formulated as (C{sub 4}N{sub 2}H{sub 12}){sub 1.5}(Co{sub 0.6}Zn{sub 0.4}){sub 2}(HPO{sub 4}){sub 2}(PO{sub 4})·H{sub 2}O (2D), was synthesized under hydrothermal conditions. The crystal structure was determined using single-crystal X-ray diffraction data (monoclinic P2{sub 1}/c, a=8.1165(3) Å, b=26.2301(10) Å, c=8.3595(4) Å, and β=110.930(5)°) and the hydrogen atom positions were optimized by DFT calculations. A single-crystal corresponding to one-dimensional metastable phase, (C{sub 4}N{sub 2}H{sub 12})Co{sub 0.3}Zn{sub 0.7}(HPO{sub 4}){sub 2}·H{sub 2}O (1D), was also isolated and the crystal structure was determined (monoclinic P2{sub 1}/c, a=8.9120(6) Å, b=14.0290(1) Å, c=12.2494(5) Å, and β=130.884(6)°). The bulk was characterized by chemical (C–H–N) analysis, powder X-ray diffraction (PXRD), powder X-ray thermodiffractometry (HT-XRD), transmission electron microscopy (STEM(DF)-EDX and EFTEM), and thermal analysis (TG/SDTA-MS), including activation energy data of its thermal decomposition. The magnetic susceptibility and magnetization measurements show no magnetic ordering down to 4 K. - Graphical abstract: Hydrothermal synthesis and structural characterization of a two-dimensional piperazinium cobalt–zinc phosphate, (C{sub 4}N{sub 2}H{sub 12}){sub 1.5}(Co{sub 0.6}Zn{sub 0.4}){sub 2}(HPO{sub 4}){sub 2}(PO{sub 4})·H{sub 2}O (2D), have been reported. The crystal structure of a one-dimensional piperazinium cobalt–zinc phosphate, (C{sub 4}N{sub 2}H{sub 12})Co{sub 0.3}Zn{sub 0.7}(HPO{sub 4}){sub 2}·H{sub 2}O (1D) a metastable phase during the hydrothermal synthesis, was also determined. The thermal behavior of 2D compound is strongly dependent on the selected heating rate and the magnetic susceptibility and magnetization measurements show no magnetic ordering down to 4 K. - Highlights: • A 2D piperazinium cobalt–zinc phosphate has been synthesized and characterized. • Crystal

Formation of metastable cubic phase in Ce{sub 100−x}Al{sub x} (x=45, 50) alloys and their thermal and magnetic properties

Energy Technology Data Exchange (ETDEWEB)

Idzikowski, Bogdan, E-mail: idzi@ifmpan.poznan.pl [Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław (Poland); Śniadecki, Zbigniew [Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław (Poland); Puźniak, Roman [Institute of Physics, Polish Academy of Sciences, Aleja Lotników 32/46, 02-668 Warszawa (Poland); Kaczorowski, Dariusz [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wrocław (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław (Poland)

2017-01-01

Ce{sub 100−x}Al{sub x} (x=45 and 50) alloys were synthesized by rapid quenching technique in the form of ribbons composed of nanocrystalline phase of CeAl with the ClCs-type structure (Pm-3m space group) embedded in an amorphous matrix. The cubic CeAl phase is known as metastable with random distribution of Ce and Al atoms in the unit cell. The crystalline volume fraction is about 7.5% in Ce{sub 55}Al{sub 45} and 3% in Ce{sub 50}Al{sub 50}. The alloy Ce{sub 55}Al{sub 45} shows better thermal stability than Ce{sub 50}Al{sub 50}, indicated by higher effective activation energy and higher crystallization temperature. Small off-stoichiometry in Ce{sub 55}Al{sub 45} results in degrading the glass forming ability and promotes formation of the cubic CeAl phase, as confirmed by magnetic measurements. In both alloys, the Ce ions are in stable trivalent state and order magnetically near 20 K. Another magnetic phase transition close to 10 K was found for Ce{sub 50}Al{sub 50} and was attributed to the presence of the well-known stable orthorhombic CeAl phase. To the best of our knowledge, the magnetic behavior of the CeAl cubic phase is reported here for the first time. - Highlights: • Synthesis of metastable cubic CeAl phase by rapid quenching. • The Ce ions in Ce{sub 55}Al{sub 45} and Ce{sub 50}Al{sub 50} are in stable trivalent state. • Magnetic transition near 10 K connected with the orthorhombic CeAl phase. • Phase transition at about 20 K originates from the cubic CeAl phase.

Phase Composition of a CrMo0.5NbTa0.5TiZr High Entropy Alloy: Comparison of Experimental and Simulated Data

Directory of Open Access Journals (Sweden)

Fan Zhang

2013-09-01

Full Text Available Microstructure and phase composition of a CrMo0.5NbTa0.5TiZr high entropy alloy were studied in the as-solidified and heat treated conditions. In the as-solidified condition, the alloy consisted of two disordered BCC phases and an ordered cubic Laves phase. The BCC1 phase solidified in the form of dendrites enriched with Mo, Ta and Nb, and its volume fraction was 42%. The BCC2 and Laves phases solidified by the eutectic-type reaction, and their volume fractions were 27% and 31%, respectively. The BCC2 phase was enriched with Ti and Zr and the Laves phase was heavily enriched with Cr. After hot isostatic pressing at 1450 °C for 3 h, the BCC1 dendrites coagulated into round-shaped particles and their volume fraction increased to 67%. The volume fractions of the BCC2 and Laves phases decreased to 16% and 17%, respectively. After subsequent annealing at 1000 °C for 100 h, submicron-sized Laves particles precipitated inside the BCC1 phase, and the alloy consisted of 52% BCC1, 16% BCC2 and 32% Laves phases. Solidification and phase equilibrium simulations were conducted for the CrMo0.5NbTa0.5TiZr alloy using a thermodynamic database developed by CompuTherm LLC. Some discrepancies were found between the calculated and experimental results and the reasons for these discrepancies were discussed.

Solid phase stability of molybdenum under compression: Sound velocity measurements and first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xiulu [Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, P.O. Box 919-102, 621900 Mianyang, Sichuan (China); Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, 621010 Mianyang, Sichuan (China); Liu, Zhongli [Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, P.O. Box 919-102, 621900 Mianyang, Sichuan (China); College of Physics and Electric Information, Luoyang Normal University, 471022 Luoyang, Henan (China); Jin, Ke; Xi, Feng; Yu, Yuying; Tan, Ye; Dai, Chengda; Cai, Lingcang [Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, P.O. Box 919-102, 621900 Mianyang, Sichuan (China)

2015-02-07

The high-pressure solid phase stability of molybdenum (Mo) has been the center of a long-standing controversy on its high-pressure melting. In this work, experimental and theoretical researches have been conducted to check its solid phase stability under compression. First, we performed sound velocity measurements from 38 to 160 GPa using the two-stage light gas gun and explosive loading in backward- and forward-impact geometries, along with the high-precision velocity interferometry. From the sound velocities, we found no solid-solid phase transition in Mo before shock melting, which does not support the previous solid-solid phase transition conclusion inferred from the sharp drops of the longitudinal sound velocity [Hixson et al., Phys. Rev. Lett. 62, 637 (1989)]. Then, we searched its structures globally using the multi-algorithm collaborative crystal structure prediction technique combined with the density functional theory. By comparing the enthalpies of body centered cubic structure with those of the metastable structures, we found that bcc is the most stable structure in the range of 0–300 GPa. The present theoretical results together with previous ones greatly support our experimental conclusions.

Stable and metastable equilibrium states of the Zr-O system

International Nuclear Information System (INIS)

Versaci, R.A.; Abriata, J.P.; Garces, J.; Comision Nacional de Energia Atomica, San Carlos de Bariloche

1987-01-01

The precise knowledge of the phase diagrams is of fundamental importance for the comprehension of processes like soldering and thermal treatment. The Zr-O diagram has been widely studied, mainly in the zone corresponding to ZrO 2 . A critical analysis of the existing information about this diagram is presented. Furthermore, a lot of information about the phase equilibrium, metastable phase, crystal structure, thermodynamic properties and a possible diagram for pressures higher than one atmosphere is presented. (M.E.L.) [es

Fast production of Bose-Einstein condensates of metastable helium

Science.gov (United States)

Bouton, Q.; Chang, R.; Hoendervanger, A. L.; Nogrette, F.; Aspect, A.; Westbrook, C. I.; Clément, D.

2015-06-01

We report on the Bose-Einstein condensation of metastable 4He atoms using a hybrid approach, consisting of a magnetic quadrupole and an optical dipole trap. In our setup we cross the phase transition with 2 ×106 atoms, and we obtain pure condensates of 5 ×105 atoms in the optical trap. This approach to cooling 4He provides enhanced cycle stability, large optical access to the atoms and results in the production of a condensate every 6 s—a factor 2 faster than the state of the art. This speed-up will significantly reduce the data acquisition time needed for the measurement of many particle correlations, made possible by the ability of metastable helium atoms to be detected individually.

A systematic study on the interfacial energy of O-line interfaces in fcc/bcc systems

International Nuclear Information System (INIS)

Dai, Fuzhi; Zhang, Wenzheng

2013-01-01

Habit planes between face-centered cubic (fcc)/body-centered cubic (bcc) phases usually exhibit irrational orientations, which often agree with the O-line criterion. Previously, energy calculation was made to test whether the habit planes were energetically favorable, but the values of the energy were found very sensitive to the initial atomic configuration in an irrationally orientated interface. In this paper, under the O-line condition, simple selection criteria are proposed to define and remove interfacial interstitials and vacancies in the initial atomic configuration. The criteria are proved to be effective in obtaining robust energy results. Interfacial energies of two types of O-line interfaces in fcc/bcc systems are calculated following the criteria. The observed transformation crystallography of precipitates in Ni–Cr and Cu–Cr systems can be explained consistently as the irrational habit plane in each system is associated with the lowest energy O-line interface. (paper)

Approaching the Type-II Dirac Point and Concomitant Superconductivity in Pt-doping Stabilized Metastable 1T-phase IrTe2

OpenAIRE

Fei, Fucong; Bo, Xiangyan; Wang, Pengdong; Ying, Jianghua; Chen, Bo; Liu, Qianqian; Zhang, Yong; Sun, Zhe; Qu, Fanming; Zhang, Yi; Li, Jian; Song, Fengqi; Wan, Xiangang; Wang, Baigeng; Wang, Guanghou

2017-01-01

Topological semimetal is a topic of general interest in material science. Recently, a new kind of topological semimetal called type-II Dirac semimetal with tilted Dirac cones is discovered in PtSe2 family. However, the further investigation is hindered due to the huge energy difference from Dirac points to Fermi level and the irrelevant conducting pockets at Fermi surface. Here we characterize the optimized type-II Dirac dispersions in a metastable 1T phase of IrTe2. Our strategy of Pt doping...

Magnetic properties of cyclically deformed austenite

Energy Technology Data Exchange (ETDEWEB)

Das, Arpan, E-mail: dasarpan1@yahoo.co.in

2014-06-01

In meta-stable austenitic stainless steels, low cycle fatigue deformation is accompanied by a partial stress/strain-induced solid state phase transformation of paramagnetic γ(fcc) austenite phase to ferromagnetic α{sup /}(bcc) martensite. The measured characteristic of magnetic properties, which are the saturation magnetization, susceptibility, coercivity, retentivity, and the area under the magnetic hysteresis loop are sensitive to the total strain amplitude imposed and the corresponding material behaviour. The morphologies and nucleation characteristics of deformation induced martensites (i.e., ϵ(hcp), α{sup /}(bcc)) have been investigated through analytical transmission electron microscope. It has been observed that deformation induced martensites can nucleate at a number of sites (i.e., shear band intersections, isolated shear bands, shear band–grain boundary intersection, grain boundary triple points, etc.) through multiple transformation sequences: γ(fcc)→ϵ(hcp), γ(fcc)→ϵ(hcp)→α{sup /}(bcc), γ(fcc)→ deformation twin →α{sup /}(bcc) and γ(fcc)→α{sup /}(bcc). - Highlights: • LCF tests were done at various strain amplitudes of 304LNSS. • Quantification of martensite was done through ferritecope. • Magnetic properties were characterised through VSM. • Correlation of magnetic properties with the cyclic plastic response was done. • TEM was done to investigate the transformation micro-mechanisms.

Pressure-induced structural phase transformation and superconducting properties of titanium mononitride

Science.gov (United States)

Li, Qian; Guo, Yanan; Zhang, Miao; Ge, Xinlei

2018-03-01

In this work, we have systematically performed the first-principles structure search on titanium mononitride (TiN) within Crystal Structure AnaLYsis by Particle Swarm Optimization (CALYPSO) methodology at high pressures. Here, we have confirmed a phase transition from cubic rock-salt (fcc) phase to CsCl (bcc) phase of TiN at ∼348 GPa. Further simulations reveal that the bcc phase is dynamically stable, and could be synthesized experimentally in principle. The calculated elastic anisotropy decreases with the phase transformation from fcc to bcc structure under high pressures, and the material changes from ductile to brittle simultaneously. Moreover, we found that both structures are superconductive with the superconducting critical temperature of 2-12 K.

Ab initio theory of noble gas atoms in bcc transition metals.

Science.gov (United States)

Jiang, Chao; Zhang, Yongfeng; Gao, Yipeng; Gan, Jian

2018-06-18

Systematic ab initio calculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe). Our charge density analysis indicates that the strong polarization of nearest-neighbor metal atoms by noble gas interstitials is the electronic origin of their high formation energies. Such polarization becomes more significant with an increasing gas atom size and interstitial charge density in the host bcc metal, which explains the similar trend followed by the unrelaxed formation energies of noble gas interstitials. Upon allowing for local relaxation, nearby metal atoms move farther away from gas interstitials in order to decrease polarization, albeit at the expense of increasing the elastic strain energy. Such atomic relaxation is found to play an important role in governing both the energetics and site preference of noble gas atoms in bcc metals. Our most notable finding is that the fully relaxed formation energies of noble gas interstitials are strongly correlated with the elastic shear modulus of the bcc metal, and the physical origin of this unexpected correlation has been elucidated by our theoretical analysis based on the effective-medium theory. The kinetic behavior of noble gas atoms and their interaction with pre-existing vacancies in bcc transition metals have also been discussed in this work.

Nuclear dynamics in the metastable phase of the solid acid caesium hydrogen sulfate.

Science.gov (United States)

Krzystyniak, Maciej; Drużbicki, Kacper; Fernandez-Alonso, Felix

2015-12-14

High-resolution spectroscopic measurements using thermal and epithermal neutrons and first-principles calculations within the framework of density-functional theory are used to investigate the nuclear dynamics of light and heavy species in the metastable phase of caesium hydrogen sulfate. Within the generalised-gradient approximation, extensive calculations show that both 'standard' and 'hard' formulations of the Perdew-Burke-Ernzerhof functional supplemented by Tkatchenko-Scheffler dispersion corrections provide an excellent description of the known structure, underlying vibrational density of states, and nuclear momentum distributions measured at 10 and 300 K. Encouraged by the agreement between experiment and computational predictions, we provide a quantitative appraisal of the quantum contributions to nuclear motions in this solid acid. From this analysis, we find that only the heavier caesium atoms reach the classical limit at room temperature. Contrary to naïve expectation, sulfur exhibits a more pronounced quantum character relative to classical predictions than the lighter oxygen atom. We interpret this hitherto unexplored nuclear quantum effect as arising from the tighter binding environment of this species in this technologically relevant material.

The role of edge dislocations in the deformation of BCC metals

International Nuclear Information System (INIS)

Lung, C.W.

1994-08-01

It was widely accepted that the screw dislocation is responsible for the strong temperature dependence of the yield stresses observed in bcc metals. In this paper, we show the role of edge dislocations in the deformation of bcc metals and point out that in some cases, its main contribution to the yield stress cannot be ignored. (author). 15 refs, 2 figs, 1 tab

Crystal nucleation and dendrite growth of metastable phases in undercooled melts

International Nuclear Information System (INIS)

Herlach, Dieter

2011-01-01

Research highlights: → Homogenous nucleation. → Effects of convection on dendrite growth kinetics. → Description of disorder trapping validated by experiment. - Abstract: An undercooled melt possesses an enhanced free enthalpy that opens up the possibility to crystallize metastable crystalline solids in competition with their stable counterparts. Crystal nucleation selects the crystallographic phase whereas the growth dynamics controls microstructure evolution. We apply containerless processing techniques such as electromagnetic and electrostatic levitation to containerlesss undercool and solidify metallic melts. Owing to the complete avoidance of heterogeneous nucleation on container-walls a large undercooling range becomes accessible with the extra benefit that the freely suspended drop is direct accessible for in situ observation of crystallization far away from equilibrium. Results of investigations of maximum undercoolability on pure zirconium are presented showing the limit of maximum undercoolability set by the onset of homogeneous nucleation. Rapid dendrite growth is measured as a function of undercooling by a high-speed camera and analysed within extended theories of non-equilibrium solidification. In such both supersaturated solid solutions and disordered superlattice structure of intermetallics are formed at high growth velocities. A sharp interface theory of dendrite growth is capable to describe the non-equilibrium solidification phenomena during rapid crystallization of deeply undercooled melts. Eventually, anomalous growth behaviour of Al-rich Al-Ni alloys is presented, which may be caused by forced convection.

Accelerated Metastable Solid-liquid Interdiffusion Bonding with High Thermal Stability and Power Handling

Science.gov (United States)

Huang, Ting-Chia; Smet, Vanessa; Kawamoto, Satomi; Pulugurtha, Markondeya R.; Tummala, Rao R.

2018-01-01

Emerging high-performance systems are driving the need for advanced packaging solutions such as 3-D integrated circuits (ICs) and 2.5-D system integration with increasing performance and reliability requirements for off-chip interconnections. Solid-liquid interdiffusion (SLID) bonding resulting in all-intermetallic joints has been proposed to extend the applicability of solders, but faces fundamental and manufacturing challenges hindering its wide adoption. This paper introduces a Cu-Sn SLID interconnection technology, aiming at stabilization of the microstructure in the Cu6Sn5 metastable phase rather than the usual stable Cu3Sn phase. This enables formation of a void-free interface yielding higher mechanical strength than standard SLID bonding, as well as significantly reducing the transition time. The metastable SLID technology retains the benefits of standard SLID with superior I/O pitch scalability, thermal stability and current handling capability, while advancing assembly manufacturability. In the proposed concept, the interfacial reaction is controlled by introducing Ni(P) diffusion barrier layers, designed to effectively isolate the metastable Cu6Sn5 phase preventing any further transformation. Theoretical diffusion and kinetic models were applied to design the Ni-Cu-Sn interconnection stack to achieve the targeted joint composition. A daisy chain test vehicle was used to demonstrate this technology as a first proof of concept. Full transition to Cu6Sn5 was successfully achieved within a minute at 260°C as confirmed by scanning electron microscope (SEM) and x-ray energy dispersive spectroscopy (XEDS) analysis. The joint composition was stable through 10× reflow, with outstanding bond strength averaging 90 MPa. The metastable SLID interconnections also showed excellent electromigration performance, surviving 500 h of current stressing at 105 A/cm2 at 150°C.

Deep Metastable Eutectic Nanometer-Scale Particles in the MgO-Al2O3-SiO2 System

Science.gov (United States)

Reitmeijer, Frans J. M.; Nash, J. A., III

2011-01-01

Laboratory vapor phase condensation experiments systematically yield amorphous, homogeneous, nanoparticles with unique deep metastable eutectic compositions. They formed during the nucleation stage in rapidly cooling vapor systems. These nanoparticles evidence the complexity of the nucleation stage. Similar complex behavior may occur during the nucleation stage in quenched-melt laboratory experiments. Because of the bulk size of the quenched system many of such deep metastable eutectic nanodomains will anneal and adjust to local equilibrium but some will persist metastably depending on the time-temperature regime and melt/glass transformation.

Metastable gravity on classical defects

International Nuclear Information System (INIS)

Ringeval, Christophe; Rombouts, Jan-Willem

2005-01-01

We discuss the realization of metastable gravity on classical defects in infinite-volume extra dimensions. In dilatonic Einstein gravity, it is found that the existence of metastable gravity on the defect core requires violation of the dominant energy condition for codimension N c =2 defects. This is illustrated with a detailed analysis of a six-dimensional hyperstring minimally coupled to dilaton gravity. We present the general conditions under which a codimension N c >2 defect admits metastable modes, and find that they differ from lower codimensional models in that, under certain conditions, they do not require violation of energy conditions to support quasilocalized gravity

First-principles study of ternary bcc alloys using special quasi-random structures

International Nuclear Information System (INIS)

Jiang Chao

2009-01-01

Using a combination of exhaustive enumeration and Monte Carlo simulated annealing, we have developed special quasi-random structures (SQSs) for ternary body-centered cubic (bcc) alloys with compositions of A 1 B 1 C 1 , A 2 B 1 C 1 , A 6 B 1 C 1 and A 2 B 3 C 3 , respectively. The structures possess local pair and multisite correlation functions that closely mimic those of the random bcc alloy. We employed the SQSs to predict the mixing enthalpies, nearest neighbor bond length distributions and electronic density of states of bcc Mo-Nb-Ta and Mo-Nb-V solid solutions. Our convergence tests indicate that even small-sized SQSs can give reliable results. Based on the SQS energetics, the predicting powers of the existing empirical ternary extrapolation models were assessed. The present results suggest that it is important to take into account the ternary interaction parameter in order to accurately describe the thermodynamic behaviors of ternary alloys. The proposed SQSs are quite general and can be applied to other ternary bcc alloys.

Interactions between coherent twin boundaries and phase transition of iron under dynamic loading and unloading

Science.gov (United States)

Wang, Kun; Chen, Jun; Zhang, Xueyang; Zhu, Wenjun

2017-09-01

Phase transitions and deformation twins are constantly reported in many BCC metals under high pressure, whose interactions are of fundamental importance to understand the strengthening mechanism of these metals under extreme conditions. However, the interactions between twins and phase transition in BCC metals remain largely unexplored. In this work, interactions between coherent twin boundaries and α ↔ ɛ phase transition of iron are investigated using both non-equilibrium molecular dynamics simulations and the nudged elastic band method. Mechanisms of both twin-assisted phase transition and reverse phase transition are studied, and orientation relationships between BCC and HCP phases are found to be ⟨"separators="|11 1 ¯ ⟩ B C C||⟨"separators="|1 ¯2 1 ¯ 0 ⟩ H C P and ⟨"separators="|1 1 ¯ 0 ⟩ B C C||⟨"separators="|0001 ⟩ H C P for both cases. The twin boundary corresponds to {"separators="|10 1 ¯ 0 } H C P after the phase transition. It is amazing that the reverse transition seems to be able to "memorize" and recover the initial BCC twins. The memory would be partly lost when plastic slips take place in the HCP phase before the reverse transition. In the recovered initial BCC twins, three major twin spacings are observed, which are well explained in terms of energy barriers of transition from the HCP phase to the BCC twin. Besides, the variant selection rule of the twin assisted phase transition is also discussed. The results of present work could be expected to give some clues for producing ultra-fine grain structures in materials exhibiting martensitic phase transition.

Topodynamics of metastable brains

Science.gov (United States)

Tozzi, Arturo; Peters, James F.; Fingelkurts, Andrew A.; Fingelkurts, Alexander A.; Marijuán, Pedro C.

2017-07-01

The brain displays both the anatomical features of a vast amount of interconnected topological mappings as well as the functional features of a nonlinear, metastable system at the edge of chaos, equipped with a phase space where mental random walks tend towards lower energetic basins. Nevertheless, with the exception of some advanced neuro-anatomic descriptions and present-day connectomic research, very few studies have been addressing the topological path of a brain embedded or embodied in its external and internal environment. Herein, by using new formal tools derived from algebraic topology, we provide an account of the metastable brain, based on the neuro-scientific model of Operational Architectonics of brain-mind functioning. We introduce a ;topodynamic; description that shows how the relationships among the countless intertwined spatio-temporal levels of brain functioning can be assessed in terms of projections and mappings that take place on abstract structures, equipped with different dimensions, curvatures and energetic constraints. Such a topodynamical approach, apart from providing a biologically plausible model of brain function that can be operationalized, is also able to tackle the issue of a long-standing dichotomy: it throws indeed a bridge between the subjective, immediate datum of the naïve complex of sensations and mentations and the objective, quantitative, data extracted from experimental neuro-scientific procedures. Importantly, it opens the door to a series of new predictions and future directions of advancement for neuroscientific research.

Direct Measurements of Quantum Kinetic Energy Tensor in Stable and Metastable Water near the Triple Point: An Experimental Benchmark.

Science.gov (United States)

Andreani, Carla; Romanelli, Giovanni; Senesi, Roberto

2016-06-16

This study presents the first direct and quantitative measurement of the nuclear momentum distribution anisotropy and the quantum kinetic energy tensor in stable and metastable (supercooled) water near its triple point, using deep inelastic neutron scattering (DINS). From the experimental spectra, accurate line shapes of the hydrogen momentum distributions are derived using an anisotropic Gaussian and a model-independent framework. The experimental results, benchmarked with those obtained for the solid phase, provide the state of the art directional values of the hydrogen mean kinetic energy in metastable water. The determinations of the direction kinetic energies in the supercooled phase, provide accurate and quantitative measurements of these dynamical observables in metastable and stable phases, that is, key insight in the physical mechanisms of the hydrogen quantum state in both disordered and polycrystalline systems. The remarkable findings of this study establish novel insight into further expand the capacity and accuracy of DINS investigations of the nuclear quantum effects in water and represent reference experimental values for theoretical investigations.

Strong, Ductile, and Thermally Stable bcc-Mg Nanolaminates.

Science.gov (United States)

Pathak, Siddhartha; Velisavljevic, Nenad; Baldwin, J Kevin; Jain, Manish; Zheng, Shijian; Mara, Nathan A; Beyerlein, Irene J

2017-08-15

Magnesium has attracted attention worldwide because it is the lightest structural metal. However, a high strength-to-weight ratio remains its only attribute, since an intrinsic lack of strength, ductility and low melting temperature severely restricts practical applications of Mg. Through interface strains, the crystal structure of Mg can be transformed and stabilized from a simple hexagonal (hexagonal close packed hcp) to body center cubic (bcc) crystal structure at ambient pressures. We demonstrate that when introduced into a nanocomposite bcc Mg is far more ductile, 50% stronger, and retains its strength after extended exposure to 200 C, which is 0.5 times its homologous temperature. These findings reveal an alternative solution to obtaining lightweight metals critically needed for future energy efficiency and fuel savings.

Biological changes of APA-BCC analgesic microcapsule in cerebrospinal fluid of patients with carcinomatous pain

International Nuclear Information System (INIS)

Luo Yun; Li Yanling; Xue Yilong; Guo Shulong; Gao Yuhong; Cui Xin

2005-01-01

To explore the changes of alginate-polylysine-alginate microcapsulated bovine adrenal medullary chromaffin cells (APA-BCC microcapsules) in morphology, survival rate and leucine- enkephalin secretion after they were transplanted into CSF of cancerpain patients, the APA- BCC microcapsules were Implanted into cavitas subarachnoidealis of cancer-pain patients by conventional lumbar puncture. After 7 or 8 days, cerebrospinal fluid was collected and the morphology of the APA-BCC microcapsule, the survival rate of cells were observed and secretory volume of leucine-enkephalin was assayed by radioimmunity method. Seven days after trans- plantation, the mean VAS decreased from 8.8 to 2.4, the survival rate of cells averagely reduced from 91.2% to 89.1%, morphology of APA-BCC microcapsules did not change obviously and secretory volume of leucine-enkephalin went up 1.65 times compared with that at pretrans- plantation. In conclusion, APA-BCC can survive, secret leucine-enkephalin and produce analgesic effect after transplanted into CSF of cancer-patients. (authors)

Desensitization of metastable intermolecular composites

Science.gov (United States)

Busse, James R [South Fork, CO; Dye, Robert C [Los Alamos, NM; Foley, Timothy J [Los Alamos, NM; Higa, Kelvin T [Ridgecrest, CA; Jorgensen, Betty S [Jemez Springs, NM; Sanders, Victor E [White Rock, NM; Son, Steven F [Los Alamos, NM

2011-04-26

A method to substantially desensitize a metastable intermolecular composite material to electrostatic discharge and friction comprising mixing the composite material with an organic diluent and removing enough organic diluent from the mixture to form a mixture with a substantially putty-like consistency, as well as a concomitant method of recovering the metastable intermolecular composite material.

Punishment in public goods games leads to meta-stable phase transitions and hysteresis

Science.gov (United States)

Hintze, Arend; Adami, Christoph

2015-07-01

The evolution of cooperation has been a perennial problem in evolutionary biology because cooperation can be undermined by selfish cheaters who gain an advantage in the short run, while compromising the long-term viability of the population. Evolutionary game theory has shown that under certain conditions, cooperation nonetheless evolves stably, for example if players have the opportunity to punish cheaters that benefit from a public good yet refuse to pay into the common pool. However, punishment has remained enigmatic because it is costly and difficult to maintain. On the other hand, cooperation emerges naturally in the public goods game if the synergy of the public good (the factor multiplying the public good investment) is sufficiently high. In terms of this synergy parameter, the transition from defection to cooperation can be viewed as a phase transition with the synergy as the critical parameter. We show here that punishment reduces the critical value at which cooperation occurs, but also creates the possibility of meta-stable phase transitions, where populations can ‘tunnel’ into the cooperating phase below the critical value. At the same time, cooperating populations are unstable even above the critical value, because a group of defectors that are large enough can ‘nucleate’ such a transition. We study the mean-field theoretical predictions via agent-based simulations of finite populations using an evolutionary approach where the decisions to cooperate or to punish are encoded genetically in terms of evolvable probabilities. We recover the theoretical predictions and demonstrate that the population shows hysteresis, as expected in systems that exhibit super-heating and super-cooling. We conclude that punishment can stabilize populations of cooperators below the critical point, but it is a two-edged sword: it can also stabilize defectors above the critical point.

Metastable dark energy

Directory of Open Access Journals (Sweden)

Ricardo G. Landim

2017-01-01

Full Text Available We build a model of metastable dark energy, in which the observed vacuum energy is the value of the scalar potential at the false vacuum. The scalar potential is given by a sum of even self-interactions up to order six. The deviation from the Minkowski vacuum is due to a term suppressed by the Planck scale. The decay time of the metastable vacuum can easily accommodate a mean life time compatible with the age of the universe. The metastable dark energy is also embedded into a model with SU(2R symmetry. The dark energy doublet and the dark matter doublet naturally interact with each other. A three-body decay of the dark energy particle into (cold and warm dark matter can be as long as large fraction of the age of the universe, if the mediator is massive enough, the lower bound being at intermediate energy level some orders below the grand unification scale. Such a decay shows a different form of interaction between dark matter and dark energy, and the model opens a new window to investigate the dark sector from the point-of-view of particle physics.

Growth of metastable fcc Mn thin film on GaAs(001) and its electronic structure studied by photoemission with synchrotron radiation

International Nuclear Information System (INIS)

Chen Yan; Dong Guosheng; Zhang Ming

1995-01-01

The epitaxial growth of metastable fcc Mn thin films on GaAs(001) surface has been achieved at a substrate temperature of 400 K. The development of the fcc Mn thin films as a function of coverage is studied by photoemission with synchrotron radiation. The electron density of states below the Fermi edge of the fcc Mn phase is measured. A significant difference of the electronic structures is observed between the metastable fcc Mn phase and the thermodynamically stable α-Mn phase. Possible mechanisms are proposed to interpret the experimental result

Complexity, Metastability and Nonextensivity

Science.gov (United States)

Beck, C.; Benedek, G.; Rapisarda, A.; Tsallis, C.

Work and heat fluctuations in systems with deterministic and stochastic forces / E. G. D. Cohen and R. Van Zon -- Is the entropy S[symbol] extensive or nonextensive? / C. Tsallis -- Superstatistics: recent developments and applications / C. Beck -- Two stories outside Boltzmann-Gibbs statistics: Mori's Q-phase transitions and glassy dynamics at the onset of chaos / A. Robledo, F. Baldovin and E. Mayoral -- Time-averages and the heat theorem / A. Carati -- Fundamental formulae and numerical evidences for the central limit theorem in Tsallis statistics / H. Suyari -- Generalizing the Planck distribution / A. M. C. Soma and C. Tsallis -- The physical roots of complexity: renewal or modulation? / P. Grigolini -- Nonequivalent ensembles and metastability / H. Touchette and R. S. Ellis -- Statistical physics for cosmic structures / L. Pietronero and F. Sylos Labini -- Metastability and anomalous behavior in the HMF model: connections to nonextensive thermodynamics and glassy dynamics / A. Pluchino, A. Rapisarda and V. Latora -- Vlasov analysis of relaxation and meta-equilibrium / C. Anteneodo and R. O. Vallejos -- Weak chaos in large conservative systems - infinite-range coupled standard maps / L. G. Moyano, A. P. Majtey and C. Tsallis -- Deterministc aging / E. Barkai -- Edge of chaos of the classical kicked top map: sensitivity to initial conditions / S. M. Duarte Queirós and C. Tsallis -- What entropy at the edge of chaos? / M. Lissia, M. Coraddu and R. Tonelli -- Fractal growth of carbon schwarzites / G. Benedek ... [et al.] -- Clustering and interface propagation in interacting particle dynamics / A. Provata and V. K. Noussiou -- Resonant activation and noise enhanced stability in Josephson junctions / A. L. Pankratov and B. Spagnolo -- Symmetry breaking induced directed motions / C.-H. Chang and T. Y. Tsong -- General theory of Galilean-invariant entropic lattic Boltzmann models / B. M. Boghosian -- Unifying approach to the jamming transition in granular media and

Phase formation in contact of dissimilar metals

Energy Technology Data Exchange (ETDEWEB)

Savvin, V S; Kazachkova, Yu A; Povzner, A A [Ural State Technical University-UPI, Mira st., 19, A-203, Yekaterinburg 620002 (Russian Federation)], E-mail: savvin-vs@yandex.ru

2008-02-15

Formation and growth of intermediate phases in contact of the crystalline samples forming a two-component eutectic system is considered. It is shown that during the competition to a growing liquid phase the intermediate solid phases cannot grow by diffusion. The alternative is formation of metastable areas of a liquid phase. Measurements of liquid layers extent in Pb-Bi and In-Bi systems have allowed to define the composition of liquid on interface where formation of metastable liquid is possible. The results show that the concentration interval of a liquid layer corresponds to a stable constitution diagram. In order to explain the experimental results the hypothesis according to which the intermediate solid phases are formed as a result of precipitation from metastable melt is considered. The experimental confirmation of formation and crystallization of a metastable liquid is the fact that intergrowth of the samples forming system with an intermetallic phase at temperatures below the temperature of fusion of the most low-melting eutectic is observed. The possibility of the processes concerned with the occurrence of metastable areas of a liquid is showed by means of computer imitation.

Metastable and equilibrium phase diagrams of unconjugated bilirubin IXα as functions of pH in model bile systems: Implications for pigment gallstone formation

Science.gov (United States)

Berman, Marvin D.

2014-01-01

Metastable and equilibrium phase diagrams for unconjugated bilirubin IXα (UCB) in bile are yet to be determined for understanding the physical chemistry of pigment gallstone formation. Also, UCB is a molecule of considerable biomedical importance because it is a potent antioxidant and an inhibitor of atherogenesis. We employed principally a titrimetric approach to obtain metastable and equilibrium UCB solubilities in model bile systems composed of taurine-conjugated bile salts, egg yolk lecithin (mixed long-chain phosphatidylcholines), and cholesterol as functions of total lipid concentration, biliary pH values, and CaCl2 plus NaCl concentrations. Metastable and equilibrium precipitation pH values were obtained, and average pKa values of the two carboxyl groups of UCB were calculated. Added lecithin and increased temperature decreased UCB solubility markedly, whereas increases in bile salt concentrations and molar levels of urea augmented solubility. A wide range of NaCl and cholesterol concentrations resulted in no specific effects, whereas added CaCl2 produced large decreases in UCB solubilities at alkaline pH values only. UV-visible absorption spectra were consistent with both hydrophobic and hydrophilic interactions between UCB and bile salts that were strongly influenced by pH. Reliable literature values for UCB compositions of native gallbladder biles revealed that biles from hemolytic mice and humans with black pigment gallstones are markedly supersaturated with UCB and exhibit more acidic pH values, whereas biles from nonstone control animals and patients with cholesterol gallstone are unsaturated with UCB. PMID:25359538

Impacts of Interface Energies and Transformation Strain from BCC to FCC on Massive-like δ-γ Transformation in Steel

International Nuclear Information System (INIS)

Yoshiya, M; Sato, M; Watanabe, M; Nakajima, K; Yokoi, T; Ueshima, N; Nagira, T; Yasuda, H

2015-01-01

Interface energies of δ/γ, γ/γ, δ/δ, L/δ, and L/γ interfaces, at first, as a function of misorientation were evaluated with an aid of atomistic simulations with embedded atom method. Then, under geometric constraints where grains or interfaces compete each other to minimize overall free energy, effective interface energies for those interfaces were quantified. It is found that neither the minimum nor effective δ/γ interface energies, 0.41 or 0.56 J/m 2 , respectively, is significantly higher than those of other interfaces including liquid/solid interfaces, but the δ/γ interface energy is significantly high for the small entropy change upon δ-γ massive-like transformation, resulting in significantly higher undercooling required for γ nucleation in the δ phase matrix than in solidification. Detachment of δ-phase dendrite tips away from γ-phase dendrite trunks can be explained only from a viewpoint of interface energy if small misorientationis introduced at the δ/γ interface from the perfect lattice matching between BCC and FCC crystal structures. Examining the BCC-to-FCC transformation strain on the γ nucleation in the massive-like transformation, the γ nucleation is prohibited 170 K or more undercooling is achieved unless any relaxation mechanism for the transformation strain is taken into account. (paper)

Microstructural studies of hydrogen and deuterium in bcc refractory metals. Final technical report

International Nuclear Information System (INIS)

Moss, S.C.

1984-04-01

Research was conducted on the microstructural atomic arrangements in alloys of hydrogen and deuterium with bcc refractory metals with emphasis on V and Nb. Because these are interstitial phases in which the host metal lattice is substantially deformed by the incorporation of the H(D) atoms, there are pronounced x-ray scattering effects. X-ray diffraction was used, with neutron scattering providing useful corollary data. One objective was to determine the phase relations, solid solution structures and phase transitions in metal-hydride alloys which depend upon the hydrogen-hydrogen interaction via the displacement field of the metal atoms. This has often included the elucidation of subtle thermodynamic properties (as in critical wetting) which are revealed in structural studies. Crystals were supplied for positron annihilation studies of the Fermi surface of H-Ta alloys which have revealed significant electronic trends. Work on alkali-graphite intercalates was initiated

Interaction of rare gas metastable atoms

International Nuclear Information System (INIS)

Wang, A.Z.F.

1977-11-01

The physical and chemical properties of metastable rare gas atoms are discussed and summarized. This is followed by a detailed examination of the various possible pathways whereby the metastable's excess electronic energy can be dissipated. The phenomenon of chemi-ionization is given special emphasis, and a theoretical treatment based on the use of complex (optical) potential is presented. This is followed by a discussion on the unique advantages offered by elastic differential cross section measurements in the apprehension of the fundamental forces governing the ionization process. The methodology generally adopted to extract information about the interaction potential for scattering data is also systematically outlined. Two widely studied chemi-ionization systems are then closely examined in the light of accurate differential cross section measurements obtained in this work. The first system is He(2 3 S) + Ar for which one can obtain an interaction potential which is in good harmony with the experimental results of other investigators. The validity of using the first-order semiclassical approximation for the phase shifts calculation in the presence of significant opacities is also discussed. The second reaction studied is He*+D 2 for which measurements were made on both spin states of the metastable helium. A self-consistent interaction potential is obtained for the triplet system, and reasons are given for not being able to do likewise for the singlet system. The anomalous hump proposed by a number of laboratories is analyzed. Total elastic and ionization cross sections as well as rate constants are calculated for the triplet case. Good agreement with experimental data is found. Finally, the construction and operation of a high power repetitively pulsed nitrogen laser pumped dye laser system is described in great details. Details for the construction and operation of a flashlamp pumped dye laser are likewise given

Phase equilibria and stability of the B2 phase in the Ni-Mn-Al and Co-Mn-Al systems

International Nuclear Information System (INIS)

Kainuma, R.; Ise, M.; Ishikawa, K.; Ohnuma, I.; Ishida, K.

1998-01-01

The phase equilibria and ordering reactions in the composition region up to 50 at.% Al have been investigated in the Ni-Mn-Al and Co-Mn-Al systems at temperatures in the interval 850-1200 C mainly by the diffusion couple method. The compositions of the γ (A1: fcc-Ni, -Co, γ-Mn), γ' (L1 2 : Ni 3 Al), β (B2: NiAl, CoAl, NiMn), β-Mn (A13: β-Mn type), δ-Mn (A2: bcc-Mn) and ε (A3: hcp-(Mn, Al)) phases in equilibrium and the critical boundaries of the A2/B2 continuous ordering transition in the bcc phase region have been determined. It is shown that in the Mn-rich portion of the ternary systems both continuous and discontinuous A2 to B2 ordering transitions exist. The A2+B2 two-phase region in the isothermal sections has a lenticular shape and exists over a wide temperature range. The phase equilibria between the γ, γ', β, β-Mn, δ-Mn and ε phases are presented and the stability of the ordered bcc aluminides is discussed. (orig.)

Diffusion of titanium and niobium in b.c.c. Ti--Nb alloys

International Nuclear Information System (INIS)

Pontau, A.E.

1978-01-01

The diffusion coefficients for titanium and niobium radioactive tracers were simultaneously measured in Ti, Ti 94 6 Nb 5 4 , Ti 80 4 Nb 19 6 , and Ti 64 3 Nb 35 . 7 over the temperature range from 950 0 C to 1511 0 C using standard lathe sectioning techniques. The samples were initially heat treated by annealing above the α-β phase transition temperature and then either cooling slowly to room temperature or quenching. The room temperature crystal morphology was then examined using x-ray diffraction. Alloy concentrations were chosen both to suppress the β-α transition and to obtain the metastable ω-phase

Limitations of BCC_CSM's ability to predict summer precipitation over East Asia and the Northwestern Pacific

Science.gov (United States)

Gong, Zhiqiang; Dogar, Muhammad Mubashar Ahmad; Qiao, Shaobo; Hu, Po; Feng, Guolin

2017-09-01

This study examines the ability of the Beijing Climate Center Climate System Model (BCC_CSM) to predict the meridional pattern of summer precipitation over East Asia-Northwest Pacific (EA-NWP) and its East Asia-Pacific (EAP) teleconnection. The differences of summer precipitation modes of the empirical orthogonal function and the bias of atmospheric circulations over EA-NWP are analyzed to determine the reason for the precipitation prediction errors. Results indicate that the BCC_CSM could not reproduce the positive-negative-positive meridional tripole pattern from south to north that differs markedly from that observed over the last 20 years. This failure can be attributed to the bias of the BCC_CSM hindcasts of the summer EAP teleconnection and the low predictability of 500 hPa at the mid-high latitude lobe of the EAP. Meanwhile, the BCC_CSM hindcasts' deficiencies of atmospheric responses to SST anomalies over the Indonesia maritime continent (IMC) resulted in opposite and geographically shifted geopotential anomalies at 500 hPa as well as wind and vorticity anomalies at 850 hPa, rendering the BCC_CSM unable to correctly reproduce the EAP teleconnection pattern. Understanding these two problems will help further improve BCC_CSM's summer precipitation forecasting ability over EA-NWP.

Limitations of BCC_CSM's ability to predict summer precipitation over East Asia and the Northwestern Pacific

KAUST Repository

Gong, Zhiqiang

2017-04-05

This study examines the ability of the Beijing Climate Center Climate System Model (BCC_CSM) to predict the meridional pattern of summer precipitation over East Asia-Northwest Pacific (EA-NWP) and its East Asia-Pacific (EAP) teleconnection. The differences of summer precipitation modes of the empirical orthogonal function and the bias of atmospheric circulations over EA-NWP are analyzed to determine the reason for the precipitation prediction errors. Results indicate that the BCC_CSM could not reproduce the positive-negative-positive meridional tripole pattern from south to north that differs markedly from that observed over the last 20 years. This failure can be attributed to the bias of the BCC_CSM hindcasts of the summer EAP teleconnection and the low predictability of 500 hPa at the mid-high latitude lobe of the EAP. Meanwhile, the BCC_CSM hindcasts\\' deficiencies of atmospheric responses to SST anomalies over the Indonesia maritime continent (IMC) resulted in opposite and geographically shifted geopotential anomalies at 500 hPa as well as wind and vorticity anomalies at 850 hPa, rendering the BCC_CSM unable to correctly reproduce the EAP teleconnection pattern. Understanding these two problems will help further improve BCC_CSM\\'s summer precipitation forecasting ability over EA-NWP.

Stabilization of iron and molybdenum amorphous state with interstitials under high rates of cooling

International Nuclear Information System (INIS)

Barmin, Yu.V.; Vavilova, V.V.; Verevkin, A.G.; Gertsen, A.T.; Kovneristyj, Yu.K.; Kotyurgin, E.A.; Mirkin, B.V.; Palij, N.A.

1993-01-01

Amorphous solidification of iron and molybdenum is investigated in thin films and on surface laser irradiated on air at 10 12 and 10 8 /Ks cooling rates correspondingly. Amorphous solidification occurs during ion plasma spraying in thin films of 50 nm at saturation of carbon and oxygen atoms in the ratio of C:0=2.3, but amorphous state is absent at room temperature. Metastable fcc phase, among bcc, is formed by crystallization

Metastable hydrogen

International Nuclear Information System (INIS)

Dose, V.

1982-01-01

This paper deals with the basic physical properties of the metastable 2 2 sub(1/2) state of atomic hydrogen. Applications relying on its special properties, including measurement of the Lamb shift, production of spin-polarized protons and the measurement of molecular electric moments, are discussed. (author)

Metastable and equilibrium phase diagrams of unconjugated bilirubin IXα as functions of pH in model bile systems: Implications for pigment gallstone formation.

Science.gov (United States)

Berman, Marvin D; Carey, Martin C

2015-01-01

Metastable and equilibrium phase diagrams for unconjugated bilirubin IXα (UCB) in bile are yet to be determined for understanding the physical chemistry of pigment gallstone formation. Also, UCB is a molecule of considerable biomedical importance because it is a potent antioxidant and an inhibitor of atherogenesis. We employed principally a titrimetric approach to obtain metastable and equilibrium UCB solubilities in model bile systems composed of taurine-conjugated bile salts, egg yolk lecithin (mixed long-chain phosphatidylcholines), and cholesterol as functions of total lipid concentration, biliary pH values, and CaCl2 plus NaCl concentrations. Metastable and equilibrium precipitation pH values were obtained, and average pKa values of the two carboxyl groups of UCB were calculated. Added lecithin and increased temperature decreased UCB solubility markedly, whereas increases in bile salt concentrations and molar levels of urea augmented solubility. A wide range of NaCl and cholesterol concentrations resulted in no specific effects, whereas added CaCl2 produced large decreases in UCB solubilities at alkaline pH values only. UV-visible absorption spectra were consistent with both hydrophobic and hydrophilic interactions between UCB and bile salts that were strongly influenced by pH. Reliable literature values for UCB compositions of native gallbladder biles revealed that biles from hemolytic mice and humans with black pigment gallstones are markedly supersaturated with UCB and exhibit more acidic pH values, whereas biles from nonstone control animals and patients with cholesterol gallstone are unsaturated with UCB. Copyright © 2015 the American Physiological Society.

In situ Investigation of Magnetism in Metastable Phases of Levitated {\mathrm{Fe}}_{83}{{B}}_{17} During Solidification

Energy Technology Data Exchange (ETDEWEB)

Quirinale, D.G.; Messina, D.; Rustan, G.E.; Kreyssig, A.; Prozorov, R.; Goldman, A.I. (Ames); (Iowa State)

2017-11-01

In situ measurements of structure, density, and magnetization on samples of Fe 83 B 17 using an electrostatic levitation furnace allow us to identify and correlate the magnetic and structural transitions in this system during its complex solidification process. In particular, we identify magnetic ordering in the metastable Fe 23 B 6 / fcc Fe coherently grown structures and primitive tetragonal Fe 3 B metastable phase in addition to characterizing the equilibrium Fe 2 B phase. Our measurements demonstrate that the incorporation of a tunnel-diode oscillator circuit within an electrostatic levitation furnace enables investigations of the physical properties of high-temperature metastable structures.

Nonequilibrium phase formation in oxides prepared at low temperature: Fergusonite-related phases

International Nuclear Information System (INIS)

Mather, S.A.; Davies, P.K.

1995-01-01

Sol-gel methods have been developed to prepare YNbO 4 , YTaO 4 , and other rare-earth niobates and tantalates with fergusonite-related crystal structures. At low temperatures, all of the fergusonites, with the exception of SmTaO 4 , crystallize in a metastable tetragonal (T') structure similar to that of tetragonal zirconia. Although all of the equilibrium forms of these oxides adopt a crystal structure containing an ordered distribution of the trivalent and pentavalent cations, a random cation distribution is obtained in the metastable T' phase. Metastable phase formation is often ascribed solely to kinetically limited topotactic crystallization. However, the changes in the grain size and unit-cell volumes that accompany the metastable-to-equilibrium fergusonite conversions imply that other physical phenomena induced by small-particle synthesis, namely the Gibbs-Thompson pressure effect and the increased contribution of surface energy, cannot be ignored

Decay of Metastable State with Account of Agglomeration and Relaxation Processes

Directory of Open Access Journals (Sweden)

Victor Kurasov

2016-01-01

Full Text Available Theoretical description of the metastable phase decay kinetics in the presence of specific connections between the embryos of small sizes has been given. The theory of the decay kinetics in the presence of relaxation processes is constructed in analytical manner. The m-mers nucleation is investigated and the global kinetics of decay is also constructed in this case analytically.

The physical and mechanical metallurgy of advanced O+BCC titanium alloys

Science.gov (United States)

Cowen, Christopher John

deformation mechanisms as a function of stress, temperature, and strain rate. Microstructure-creep relationships for Ti-Al-Nb-xB alloys were developed with the understanding gained. A rule-of-mixtures empirical model based on constituent phase volume fractions and strain rates was developed to predict the minimum creep rates of two-phase O+BCC microstructures. The most innovative results of this thesis were produced through the development of an in-situ creep testing methodology. The creep deformation evolution was chronicled in-situ during high temperature creep experiments, while creep displacement versus time data was simultaneously obtained. The in-situ experiments revealed that prior-BCC grain boundaries were the locus of damage accumulation during creep deformation. A methodology that allows in-situ observation of surface creep deformation as a function of creep displacement has yet to be presented in the literature.

Phase Composition of a CrMo0.5NbTa0.5TiZr High Entropy Alloy: Comparison of Experimental and Simulated Data

OpenAIRE

Fan Zhang; Oleg N. Senkov; Jonathan D. Miller

2013-01-01

Microstructure and phase composition of a CrMo0.5NbTa0.5TiZr high entropy alloy were studied in the as-solidified and heat treated conditions. In the as-solidified condition, the alloy consisted of two disordered BCC phases and an ordered cubic Laves phase. The BCC1 phase solidified in the form of dendrites enriched with Mo, Ta and Nb, and its volume fraction was 42%. The BCC2 and Laves phases solidified by the eutectic-type reaction, and their volume fractions were 27% and 31%, respectively....

Agglomeration Versus Localization Of Hydrogen In BCC Fe Vacancies

International Nuclear Information System (INIS)

Simonetti, S.; Juan, A.; Brizuela, G.; Simonetti, S.

2006-01-01

Severe embrittlement can be produced in many metals by small amounts of hydrogen. The interactions of hydrogen with lattice imperfections are important and often dominant in determining the influence of this impurity on the properties of solids. The interaction between four-hydrogen atoms and a BCC Fe structure having a vacancy has been studied using a cluster model and a semiempirical method. For a study of sequential absorption, the hydrogen atoms were positioned in their energy minima configurations, near to the tetrahedral sites neighbouring the vacancy. VH 2 and VH 3 complexes are energetically the most stables in BCC Fe. The studies about the stability of the hydrogen agglomeration gave as a result that the accumulation is unfavourable in complex vacancy-hydrogen with more than three atoms of hydrogen. (authors)

Structural and Moessbauer spectral study of the metastable phase Sm(Fe, Co, Ti)10

International Nuclear Information System (INIS)

Bessais, L.; Djega-Mariadassou, C.; Koch, E.

2002-01-01

We have performed a Moessbauer spectral analysis of nanocrystalline metastable P 6/mmm SmTi(Fe 1-x Co x ) 9 , correlated with structural transformation towards its equilibrium derivative I4/mmm SmTi(Fe 1-x Co x ) 11 . The Rietveld analysis shows that the 3g site is fully occupied, while the 6 l occupation is limited to hexagons surrounding the Fe-Fe dumb-bell pairs 2e. A specific programme for the Wigner-Seitz cell (WSC) calculation of the metastable disordered structure was used. The hyperfine parameter assignment based on the isomer shift correlation with the WSC volumes sequence leads to Co 3g preferential occupation, with Ti location in 6 l sites. The mean hyperfine field increases with Co content in connection with the enhancement of the negative core electron polarization term upon additional Co electron filling. The same trend is observed for each individual site leading to the sequence H HF {2e}≥H HF {6 l }≥H HF {3g}. (author)

Kinetics of aging of metastable solid electrolytes based on zirconium dioxide

International Nuclear Information System (INIS)

Vlasov, A.N.; Inozemtsev, M.V.

1985-01-01

Kinetics of aging of metastable solid electrolytes on the base of zirconium dioxide stabilized with 8-10 mol.%of yttrium, holmium, and scandium oxides has been studied within the 1200-1373 K temperature range. Kinetic equations describibg behaviour of electric conductivity of two-phase solid electrolytes within a wide temperature interval have been suggested. It has been established that at the initial stage of ageing in cubic solid solution two processes proceed independently of one another: growth of a number of new phase centres and of a volume of new phase centres. At large times growth of a number of new phase centres stops, and kinetics of electrolyte aging is defined only by the growth kinetics of a volume of new phase inclusions

Elastic energy and metastable phase equilibria for coherent mixtures in cubic systems

International Nuclear Information System (INIS)

Williams, R.O.

1979-02-01

Expressions were derived for the elastic energy due to coherency for cubic systems for an isotropic structure and for (100) or (111) habit planes for a lamellar structure. For the metastable equilibria the usual tangent compositions are replaced by compositions that are tangent to the elastic energy curve. For a loss of coherency there is an energy decrease due to the elastic effects and a further decrease associated with compositional changes. Information contained within this treatment permits calculation of the x-ray diffraction effects for such structures

Optical properties of metastable shallow acceptors in Mg-doped GaN layers grown by metal-organic vapor phase epitaxy

OpenAIRE

Pozina, Galia; Hemmingsson, Carl; Bergman, Peder; Kawashima, T.; Amano, H.; Akasaki, I.; Usui, A.; Monemar, Bo

2010-01-01

GaN layers doped by Mg show a metastable behavior of the near-band-gap luminescence caused by electron irradiation or UV excitation. At low temperatures < 30 K the changes in luminescence are permanent. Heating to room temperature recovers the initial low temperature spectrum shape completely. Two acceptors are involved in the recombination process as confirmed by transient PL. In as-grown samples a possible candidate for the metastable acceptor is C-N, while after annealing a second m...

Self-organization in the localised failure regime: metastable attractors and their implications on force chain functionality

Science.gov (United States)

Pucilowski, Sebastian; Tordesillas, Antoinette; Froyland, Gary

2017-06-01

In transitive metastable chaotic dynamical systems, there are no invariant neighbourhoods in the phase space. The best that one can do is look for metastable or almost-invariant (AI) regions as a means to decompose the system into its basic self-organising building blocks. Here we study the metastable dynamics of a dense granular material embodying strain localization in 3D from the perspective of its conformational landscape: the state space of all observed conformations as defined by the local topology of individual grains relative to their first ring of contacting neighbors. We determine the metastable AI sets that divide this conformational landscape, such that grain rearrangements from one conformation to another conformation in the same AI set occurs with high probability: by contrast, grain rearrangements involving conformational transitions between AI sets are unlikely. The great majority of conformational transitions are identity transitions: grains rearrange and exchange contacts to preserve those topological properties with the greatest influence on cluster stability, namely, the number of contacts and 3-cycles. Force chains show a clear preference for that AI set with the most number of accessible and highly connected conformations. Here force chains continually explore the conformational landscape, wandering from one rarely inhabited conformation to another. As force chains become overloaded and buckle, the energy released enables member grains to overcome the high dynamical barriers that separate metastable regions and subsequently escape one region to enter another in the conformational landscape. Thus, compared to grains locked in stable force chains, those in buckling force chains, confined to the shear band, show a greater propensity for not only non-identity transitions within each metastable region but also inter-transitions between metastable regions.

Experimental study of the phase equilibria in the Mg–Zn–Ag ternary system at 300 °C

Energy Technology Data Exchange (ETDEWEB)

Wang, Jian, E-mail: jian.wang@polymtl.ca [Center for Research in Computational Thermochemistry (CRCT), Department of Chemical Engineering, École Polytechnique, Montréal, Québec H3C 3A7 (Canada); Zhang, Yi-Nan [Department of Mechanical Engineering, Concordia University, 1455 De Maisonneuve Blvd. West, Montreal, Quebec H3G 1M8 (Canada); Hudon, Pierre; Jung, In-Ho [Department of Mining and Materials Engineering, McGill University, 3610 University Street, Montreal, Quebec H3A 0C5 (Canada); Medraj, Mamoun [Department of Mechanical Engineering, Concordia University, 1455 De Maisonneuve Blvd. West, Montreal, Quebec H3G 1M8 (Canada); Department of Mechanical and Materials Engineering, Masdar Institute, Masdar City, P.O. Box 54224, Abu Dhabi (United Arab Emirates); Chartrand, Patrice [Center for Research in Computational Thermochemistry (CRCT), Department of Chemical Engineering, École Polytechnique, Montréal, Québec H3C 3A7 (Canada)

2015-08-05

Highlights: • The phase equilibria of Mg–Zn–Ag system at 300 °C were determined. • A bcc continuous ternary solid solution forms between MgAg (bcc-B2) and AgZn (bcc-A2) was determined. • The extended solid solubilities of the sub-binary compounds were also determined. - Abstract: The phase equilibria in the Mg–Zn–Ag ternary system at 300 °C were investigated using three diffusion couples and 35 key samples. Scanning electron microscopy (SEM) equipped with energy-dispersive spectroscope (EDS) and X-ray diffraction (XRD) techniques were used for homogeneity ranges and crystal structure determination. Large solid solubility limits, due to substitution among Mg, Zn and Ag atoms in Mg{sub 3}Ag and MgZn{sub 2} phases, were observed in the present work. Solid solubility limits of Ag and Zn in the hcp (Mg) phase were found to be less than 1 at.%. The extended solid solubilities of the Mg{sub 12}Zn{sub 13}, Mg{sub 2}Zn{sub 3}, MgZn{sub 2} (C14), Mg{sub 2}Zn{sub 11}, Ag{sub 5}Zn{sub 8} and hcp (AgZn{sub 3}) sub-binary compounds were also determined in the Mg–Zn–Ag ternary system. In addition, a bcc continuous ternary solid solution forms between MgAg (bcc-B2) and AgZn (bcc-A2) at 300 °C.

NMR and magnetic studies of mechanically alloyed Co sub 7 sub 5 Ti sub 2 sub 5

CERN Document Server

Hiraoka, K; Tomiyoshi, S

2003-01-01

We have measured zero field sup 5 sup 9 Co NMR, X-ray diffraction (XRD) and magnetization in ferromagnetic mechanically alloyed Co sub 7 sub 5 Ti sub 2 sub 5 powder as a function of milling time at 4.2 K. The XRD patterns showed that the sample is primarily in an amorphous phase after a short milling time of 10 h, and no clear amorphous-crystalline phase transformation is detected with further milling. The NMR results revealed that successive phase transformations occur with milling, and the amorphous phase consists of small clusters of such ferromagnetic phases as fcc-Co sub 3 Ti, hexagonal-Co sub 2 Ti, bcc-Co sub 3 Ti, fcc-Co and fcc-Co-Ti solid solution depending on the milling time. The bcc-Co sub 3 Ti phase, being metastable, is a disordered one in contrast to the ordered fcc-Co sub 3 Ti phase and has a Co magnetic moment larger than that of fcc-Co sub 3 Ti. We suggest that the precipitation of Co plays an important role in the cyclic phase transformation, which was previously reported. (author)

Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity.

Science.gov (United States)

Sun, Geng; Sautet, Philippe

2018-02-28

Reactivity studies on catalytic transition metal clusters are usually performed on a single global minimum structure. With the example of a Pt 13 cluster under a pressure of hydrogen, we show from first-principle calculations that low energy metastable structures of the cluster can play a major role for catalytic reactivity and that hence consideration of the global minimum structure alone can severely underestimate the activity. The catalyst is fluxional with an ensemble of metastable structures energetically accessible at reaction conditions. A modified genetic algorithm is proposed to comprehensively search for the low energy metastable ensemble (LEME) structures instead of merely the global minimum structure. In order to reduce the computational cost of density functional calculations, a high dimensional neural network potential is employed to accelerate the exploration. The presence and influence of LEME structures during catalysis is discussed by the example of H covered Pt 13 clusters for two reactions of major importance: hydrogen evolution reaction and methane activation. The results demonstrate that although the number of accessible metastable structures is reduced under reaction condition for Pt 13 clusters, these metastable structures can exhibit high activity and dominate the observed activity due to their unique electronic or structural properties. This underlines the necessity of thoroughly exploring the LEME structures in catalysis simulations. The approach enables one to systematically address the impact of isomers in catalysis studies, taking into account the high adsorbate coverage induced by reaction conditions.

The phase diagram of molybdenum at extreme conditions and the role of local liquid structures

Energy Technology Data Exchange (ETDEWEB)

Ross, M

2008-08-15

Recent DAC measurements made of the Mo melting curve by the x-ray diffraction studies confirms that, up to at least 110 GPa (3300K) melting is directly from bcc to liquid, evidence that there is no basis for a speculated bcc-hcp or fcc transition. An examination of the Poisson Ratio, obtained from shock sound speed measurements, provides evidence that the 210 GPa (4100K) transition detected from shock experiments is a continuation of the bcc-liquid melting, but is from a bcc-to a solid-like mixed phase rather than to liquid. Calculations, modeled to include the free energy of liquid local structures, predict that the transition from the liquid to the mixed phase is near 150 GPa(3500K). The presence of local structures provides the simplest and most direct explanation for the Mo phase diagram, and the low melting slopes.

Kinetics of aging of metastable, zirconium-dioxide-based solid electrolytes

International Nuclear Information System (INIS)

Vlasov, A.N.; Inozemtsev, M.V.

1985-01-01

The kinetics of aging of zirconium-dioxide-based metastable solid oxide electrolytes stabilized with 8 to 10 mole % of yttrium, holmium, or scandium oxide were studied over the temperature range from 1200 to 1373 0 K. Kinetic equations were proposed which describe the conduction behavior of two-phase solid electrolytes in a wide time range. The processes were found to occur independently at the initial stage of aging in the cubic solution, viz., an increase in the number of nuclei of the new phase, and a growth in volume of nuclei of the new phase. After a long time the former process ceases, and the kinetics of aging of the electrolyte only are determined by the kinetics of volume growth of the inclusions of new phase. The time-dependent behavior of two-phase solid solutions is discussed theoretically and examined experimentally

Metastable Supersymmetry Breaking in a Cooling Universe

International Nuclear Information System (INIS)

Kaplunovsky, Vadim S.

2007-01-01

I put metastable supersymmetry breaking in a cosmological context. I argue that under reasonable assumptions, the cooling down early Universe favors metastable SUSY-breaking vacua over the stable supersymmetric vacua. To illustrate the general argument, I analyze the early-Universe history of the Intriligator-Seiberg-Shih model

Glassy and Metastable Crystalline BaTi2O5 by Containerless Processing

Science.gov (United States)

Yoda, Shinichi; Kentei Yu, Yu; Kumar, Vijaya; Kameko, Masashi

Many efforts have been devoted to forming bulk glass from the melt of ferroelectric crystalline materials without adding any network-forming oxides such as SiO2 due to the potential for producing transparent glass ceramics with high dielectric constant and enhanced piezoelectric, pyroelectric and electro-optic use. The containerless processing is an attractive synthesis tech-nique as it can prevent melt contamination, minimize heterogeneous nucleation, and allow melt to achieve deep undercooling for forming metastable and glassy materials. We have fabricated a new ferroelectric materiel BaTi2 O5 [1] as bulk glass from melt by us-ing containerless processing and studied the phase relationship between microstructure and ferroelectric properties of BaTi2 O5 [2]. The structures of glassy and metastable crystalline BaTi2 O5 fabricated by the containerless pro-cessing were comprehensively investigated by combined X-ray and neutron diffractions, XANES analyses and computer simulations [3]. The 3-dimensional atomic structure of glassy BaTi2 O5 (g-BaTi2 O5 ), simulated by Reverse Monte Carlo (RMC) modelling on diffraction data, shows that extremely distorted TiO5 polyhedra interconnected with both corner-and edge-shared oxy-gen, formed a higher packing density structure than that of conventional silicate glass linked with only corner-sharing of SiO4 polyhedra. In addition, XANES measurement reveales that five-coordinated TiO5 polyhedra were formable in the crystallized metastable a-and b-BaTi2 O5 phases. The structure of metastable b-BaTi2 O5 was solved by ab initio calculation, and refined by Rietveld refinement as group Pnma with unit lattices a = 10.23784 ˚, b = 3.92715 ˚, c A A = 10.92757 A ˚. Our results show that the glass-forming ability enhanced by containerless pro-cessing, not by `strong glass former', fabricated new bulk oxide glasses with peculiar structures and properties. The intermediate-range structure of g-BaTi2 O5 and the crystalline structure of

Metastable enhancement of C+ and O+ capture reactions

International Nuclear Information System (INIS)

Thomas, E.W.

1992-01-01

The project is devoted to the study of charge transfer neutralization of Carbon and oxygen ions in H and H 2 gases at energies from 10 to 500 eV. A major motivation was to provide cross section data to support analysis of edge plasmas in Tokamak Fusion devices. The first objective was to measure cross sections for metastable excited singly charged ions separately from the cross sections for ground state ions. Previously published values are confusing because the beams used included unknown fractions of metastables and these metastables have cross sections greatly different from the ground states. The program was fully accomplished, metastable cross sections were found to be over an order of magnitude greater than ones for the ground state and existing discrepancies in the literature were resolved. Considerable effort was devoted to the design and operation of ion source configurations were the metastable content of the ion beam was known. Subsequently study progressed to the neutralization of multiply charged C and 0 ions in the same targets. First there has been a need to develop ion sources which can produce useful beams of multiply charged species. This has now been accomplished. The intent is to use these sources for the measurement of cross sections with again an attempt to differentiate between the behavior of ground and metastably excited species

Plastic crystal phases of simple water models

International Nuclear Information System (INIS)

Aragones, J. L.; Vega, C.

2009-01-01

We report the appearance of two plastic crystal phases of water at high pressure and temperature using computer simulations. In one of them the oxygen atoms form a body centered cubic structure (bcc) and in the other they form a face centered cubic structure (fcc). In both cases the water molecules were able to rotate almost freely. We have found that the bcc plastic crystal transformed into a fcc plastic crystal via a Martensitic phase transition when heated at constant pressure. We have performed the characterization and localization in the phase diagram of these plastic crystal phases for the SPC/E, TIP4P, and TIP4P/2005 water potential models. For TIP4P/2005 model free energy calculations were carried out for the bcc plastic crystal and fcc plastic crystal using a new method (which is a slight variation of the Einstein crystal method) proposed for these types of solid. The initial coexistence points for the SPC/E and TIP4P models were obtained using Hamiltonian Gibbs–Duhem integration. For all of these models these two plastic crystal phases appear in the high pressure and temperature region of the phase diagram. It would be of interest to study if such plastic crystal phases do indeed exist for real water. This would shed some light on the question of whether these models can describe satisfactorily the high pressure part of the phase diagram of water, and if not, where and why they fail.

Kinetics of self-interstitial migration in bcc and fcc transition metals

Science.gov (United States)

Bukkuru, S.; Bhardwaj, U.; Srinivasa Rao, K.; Rao, A. D. P.; Warrier, M.; Valsakumar, M. C.

2018-03-01

Radiation damage is a multi-scale phenomenon. A thorough understanding of diffusivities and the migration energies of defects is a pre-requisite to quantify the after-effects of irradiation. We investigate the thermally activated mobility of self-interstitial atom (SIA) in bcc transition metals Fe, Mo, Nb and fcc transition metals Ag, Cu, Ni, Pt using molecular dynamics (MD) simulations. The self-interstitial diffusion involves various mechanisms such as interstitialcy, dumbbell or crowdion mechanisms. Max-Space Clustering (MSC) method has been employed to identify the interstitial and its configuration over a wide range of temperature. The self-interstitial diffusion is Arrhenius like, however, there is a slight deviation at high temperatures. The migration energies, pre-exponential factors of diffusion and jump-correlation factors, obtained from these simulations can be used as inputs to Monte Carlo simulations of defect transport. The jump-correlation factor shows the degree of preference of rectilinear or rotational jumps. We obtain the average jump-correlation factor of 1.4 for bcc metals and 0.44 for fcc metals. It indicates that rectilinear jumps are preferred in bcc metals and rotational jumps are preferred in fcc metals.

Atomistic simulations of dislocations in a model BCC multicomponent concentrated solid solution alloy

International Nuclear Information System (INIS)

Rao, S.I.; Varvenne, C.; Woodward, C.; Parthasarathy, T.A.; Miracle, D.; Senkov, O.N.; Curtin, W.A.

2017-01-01

Molecular statics and molecular dynamics simulations are presented for the structure and glide motion of a/2〈111〉 dislocations in a randomly-distributed model-BCC Co 16.67 Fe 36.67 Ni 16.67 Ti 30 alloy. Core structure variations along an individual dislocation line are found for a/2〈111〉 screw and edge dislocations. One reason for the core structure variations is the local variation in composition along the dislocation line. Calculated unstable stacking fault energies on the (110) plane as a function of composition vary significantly, consistent with this assessment. Molecular dynamics simulations of the critical glide stress as a function of temperature show significant strengthening, and much shallower temperature dependence of the strengthening, as compared to pure BCC Fe as well as a reference mean-field BCC alloy material of the same overall composition, lattice and elastic constants as the target alloy. Interpretation of the strength versus temperature in terms of an effective kink-pair activation model shows the random alloy to have a much larger activation energy than the mean-field alloy or BCC Fe. This is interpreted as due to the core structure variations along the dislocation line that are often unfavorable for glide in the direction of the load. The configuration of the gliding dislocation is wavy, and significant debris is left behind, demonstrating the role of local composition and core structure in creating kink pinning (super jogs) and/or deflection of the glide plane of the dislocation. - Graphical abstract: Measured critical resolved shear stress scaled by the (111) shear modulus (39 GPa) necessary to achieve on-going glide as a function of temperature, for the a/2[111] screw dislocation in the model BCC Co 16.67 Fe 36.67 Ni 16.67 Ti 30 alloy. The upper and lower bounds of the critical resolved shear stress is shown in the plot. Also shown in is the measured strength for the mean-field A-atom material and BCC Fe as a function of

Self-organization in the localised failure regime: metastable attractors and their implications on force chain functionality

Directory of Open Access Journals (Sweden)

Pucilowski Sebastian

2017-01-01

Full Text Available In transitive metastable chaotic dynamical systems, there are no invariant neighbourhoods in the phase space. The best that one can do is look for metastable or almost-invariant (AI regions as a means to decompose the system into its basic self-organising building blocks. Here we study the metastable dynamics of a dense granular material embodying strain localization in 3D from the perspective of its conformational landscape: the state space of all observed conformations as defined by the local topology of individual grains relative to their first ring of contacting neighbors. We determine the metastable AI sets that divide this conformational landscape, such that grain rearrangements from one conformation to another conformation in the same AI set occurs with high probability: by contrast, grain rearrangements involving conformational transitions between AI sets are unlikely. The great majority of conformational transitions are identity transitions: grains rearrange and exchange contacts to preserve those topological properties with the greatest influence on cluster stability, namely, the number of contacts and 3-cycles. Force chains show a clear preference for that AI set with the most number of accessible and highly connected conformations. Here force chains continually explore the conformational landscape, wandering from one rarely inhabited conformation to another. As force chains become overloaded and buckle, the energy released enables member grains to overcome the high dynamical barriers that separate metastable regions and subsequently escape one region to enter another in the conformational landscape. Thus, compared to grains locked in stable force chains, those in buckling force chains, confined to the shear band, show a greater propensity for not only non-identity transitions within each metastable region but also inter-transitions between metastable regions.

Formation of soft magnetic high entropy amorphous alloys composites containing in situ solid solution phase

Science.gov (United States)

Wei, Ran; Sun, Huan; Chen, Chen; Tao, Juan; Li, Fushan

2018-03-01

Fe-Co-Ni-Si-B high entropy amorphous alloys composites (HEAACs), which containing high entropy solid solution phase in amorphous matrix, show good soft magnetic properties and bending ductility even in optimal annealed state, were successfully developed by melt spinning method. The crystallization phase of the HEAACs is solid solution phase with body centered cubic (BCC) structure instead of brittle intermetallic phase. In addition, the BCC phase can transformed into face centered cubic (FCC) phase with temperature rise. Accordingly, Fe-Co-Ni-Si-B high entropy alloys (HEAs) with FCC structure and a small amount of BCC phase was prepared by copper mold casting method. The HEAs exhibit high yield strength (about 1200 MPa) and good plastic strain (about 18%). Meanwhile, soft magnetic characteristics of the HEAs are largely reserved from HEAACs. This work provides a new strategy to overcome the annealing induced brittleness of amorphous alloys and design new advanced materials with excellent comprehensive properties.

Metastable superconducting alloys

International Nuclear Information System (INIS)

Johnson, W.L.

1978-07-01

The study of metastable metals and alloys has become one of the principal activities of specialists working in the field of superconducting materials. Metastable crystalline superconductors such as the A15-type materials have been given much attention. Non-crystalline superconductors were first studied over twenty years ago by Buckel and Hilsch using the technique of thin film evaporation on a cryogenic substrate. More recently, melt-quenching, sputtering, and ion implantation techniques have been employed to produce a variety of amorphous superconductors. The present article presents a brief review of experimental results and a survey of current work on these materials. The systematics of superconductivity in non-crystalline metals and alloys are described along with an analysis of the microscopic parameters which underlie the observed trends. The unique properties of these superconductors which arise from the high degree of structural disorder in the amorphous state are emphasized

Effects of temperature and void on the dynamics and microstructure of structural transition in single crystal iron

Science.gov (United States)

Shao, Jian-Li; Wang, Pei; Zhang, Feng-Guo; He, An-Min

2018-06-01

With classic molecular dynamics simulations, we investigate the effects of temperature and void on the bcc to hcp/fcc structural transition in single crystal iron driven by 1D ([0 0 1]) and 3D (uniform) compressions. The results show that the pressure threshold does not reduce monotonously with temperature. The pressure threshold firstly increases and then decreases in the range of 60–360 K under 1D compression, while the variation trend is just opposite under 3D compression. As expected, the initial defect may lower the pressure threshold via heterogenous nucleation. This effect is found to be more distinct at lower temperature, and the heterogenous nucleation mainly results in hcp structure. Under the condition of strain constraint, the products of structural transition will respectively form flaky hcp twin structure ((1 0 0) or (0 1 0)) and lamellar structure ({1 1 0}) of mixed phases under 1D and 3D compressions. During the structural transition, we find the shear stress (1D compression) of hcp phase is always lower than that of bcc phase. The cold energy calculations indicate that the hcp phase is the most stable under high pressure. However, we observe the evident metastable state of bcc phase, whose energy will be much higher than both hcp and fcc phases, and then provides the possibility for the occurrence of fcc nucleation.

Metastable carbon in two chondritic porous interplanetary dust particles

International Nuclear Information System (INIS)

Rietmeijer, F.J.M.; Mackinnon, I.D.R.

1987-01-01

An analytical electron microscope study is presented on carbonaceous material in two chondritic porous aggregates, W7029* A and W7010* A2, from the Johnson Space Center Cosmic Dust Collection. The finding of well-ordered carbon-2H (lonsdaleite) in the two aggregates suggests that a record of hydrocarbon carbonization may be preserved in these materials. This carbon is a metastable phase resulting from hydrous pyrolysis below 300-350 0 C and may be a precursor to poorly graphitized carbons in primitive extra terrestrial materials. (UK)

Detonation of Meta-stable Clusters

Energy Technology Data Exchange (ETDEWEB)

Kuhl, Allen; Kuhl, Allen L.; Fried, Laurence E.; Howard, W. Michael; Seizew, Michael R.; Bell, John B.; Beckner, Vincent; Grcar, Joseph F.

2008-05-31

We consider the energy accumulation in meta-stable clusters. This energy can be much larger than the typical chemical bond energy (~;;1 ev/atom). For example, polymeric nitrogen can accumulate 4 ev/atom in the N8 (fcc) structure, while helium can accumulate 9 ev/atom in the excited triplet state He2* . They release their energy by cluster fission: N8 -> 4N2 and He2* -> 2He. We study the locus of states in thermodynamic state space for the detonation of such meta-stable clusters. In particular, the equilibrium isentrope, starting at the Chapman-Jouguet state, and expanding down to 1 atmosphere was calculated with the Cheetah code. Large detonation pressures (3 and 16 Mbar), temperatures (12 and 34 kilo-K) and velocities (20 and 43 km/s) are a consequence of the large heats of detonation (6.6 and 50 kilo-cal/g) for nitrogen and helium clusters respectively. If such meta-stable clusters could be synthesized, they offer the potential for large increases in the energy density of materials.

Experimental and first-principles calculation study of the pressure-induced transitions to a metastable phase in GaP O4 and in the solid solution AlP O4-GaP O4

Science.gov (United States)

Angot, E.; Huang, B.; Levelut, C.; Le Parc, R.; Hermet, P.; Pereira, A. S.; Aquilanti, G.; Frapper, G.; Cambon, O.; Haines, J.

2017-08-01

α -Quartz-type gallium phosphate and representative compositions in the AlP O4-GaP O4 solid solution were studied by x-ray powder diffraction and absorption spectroscopy, Raman scattering, and by first-principles calculations up to pressures of close to 30 GPa. A phase transition to a metastable orthorhombic high-pressure phase along with some of the stable orthorhombic C m c m CrV O4 -type material is found to occur beginning at 9 GPa at 320 ∘C in GaP O4 . In the case of the AlP O4-GaP O4 solid solution at room temperature, only the metastable orthorhombic phase was obtained above 10 GPa. The possible crystal structures of the high-pressure forms of GaP O4 were predicted from first-principles calculations and the evolutionary algorithm USPEX. A predicted orthorhombic structure with a P m n 21 space group with the gallium in sixfold and phosphorus in fourfold coordination was found to be in the best agreement with the combined experimental data from x-ray diffraction and absorption and Raman spectroscopy. This method is found to very powerful to better understand competition between different phase transition pathways at high pressure.

Desensitization and recovery of metastable intermolecular composites

Science.gov (United States)

Busse, James R [South Fork, CO; Dye, Robert C [Los Alamos, NM; Foley, Timothy J [Los Alamos, NM; Higa, Kelvin T [Ridgecrest, CA; Jorgensen, Betty S [Jemez Springs, NM; Sanders, Victor E [White Rock, NM; Son, Steven F [Los Alamos, NM

2010-09-07

A method to substantially desensitize a metastable intermolecular composite material to electrostatic discharge and friction comprising mixing the composite material with an organic diluent and removing enough organic diluent from the mixture to form a mixture with a substantially putty-like consistency, as well as a concomitant method of recovering the metastable intermolecular composite material.

A kinetic Monte Carlo method for the simulation of massive phase transformations

International Nuclear Information System (INIS)

Bos, C.; Sommer, F.; Mittemeijer, E.J.

2004-01-01

A multi-lattice kinetic Monte Carlo method has been developed for the atomistic simulation of massive phase transformations. Beside sites on the crystal lattices of the parent and product phase, randomly placed sites are incorporated as possible positions. These random sites allow the atoms to take favourable intermediate positions, essential for a realistic description of transformation interfaces. The transformation from fcc to bcc starting from a flat interface with the fcc(1 1 1)//bcc(1 1 0) and fcc[1 1 1-bar]//bcc[0 0 1-bar] orientation in a single component system has been simulated. Growth occurs in two different modes depending on the chosen values of the bond energies. For larger fcc-bcc energy differences, continuous growth is observed with a rough transformation front. For smaller energy differences, plane-by-plane growth is observed. In this growth mode two-dimensional nucleation is required in the next fcc plane after completion of the transformation of the previous fcc plane

Synthesis and characterization of metastable, 20 nm-sized Pna21-LiCoPO4 nanospheres

International Nuclear Information System (INIS)

Ludwig, Jennifer; Nordlund, Dennis; Doeff, Marca M.; Nilges, Tom

2017-01-01

The majority of research activities on LiCoPO 4 are focused on the phospho-olivine (space group Pnma), which is a promising high-voltage cathode material for Li-ion batteries. In contrast, comparably little is known about its metastable Pna2 1 modification. Herein, we present a comprehensive study on the structure–property relationships of 15–20 nm Pna2 1 -LiCoPO 4 nanospheres prepared by a simple microwave-assisted solvothermal process. Unlike previous reports, the results indicate that the compound is non-stoichiometric and shows cation-mixing with Co ions on the Li sites, which provides an explanation for the poor electrochemical performance. Co L 2,3 -edge X-ray absorption spectroscopic data confirm the local tetrahedral symmetry of Co 2+ . Comprehensive studies on the thermal stability using thermogravimetric analysis, differential scanning calorimetry, and in situ powder X-ray diffraction show an exothermic phase transition to olivine Pnma-LiCoPO 4 at 527 °C. The influence of the atmosphere and the particle size on the thermal stability is also investigated. - Graphical abstract: Blue nano-sized Pna2 1 -LiCoPO 4, featuring tetrahedrally-coordinated Co 2+ , was synthesized in a rapid one-step microwave-assisted solvothermal process. The phase relation between this metastable and the stable polymorph was analyzed and electrochemical properties are discussed. - Highlights: • Preparation of uniform 15–20 nm nanospheres of metastable Pna2 1 -LiCoPO 4 polymorph. • Structure redetermination shows cation-mixing (Co blocking Li sites). • In situ investigation of phase transformation to olivine Pnma-LiCoPO 4 at 527 °C. • Pna2 1 -LiCoPO 4 reemerges as a stable high-temperature phase above 800 °C. • X-ray absorption spectroscopy confirms local tetrahedral symmetry (T d Co 2+ ).

Dynamical SUSY breaking in meta-stable vacua

International Nuclear Information System (INIS)

Intriligator, Kenneth; Seiberg, Nathan; Shih, David

2006-01-01

Dynamical supersymmetry breaking in a long-lived meta-stable vacuum is a phenomenologically viable possibility. This relatively unexplored avenue leads to many new models of dynamical supersymmetry breaking. Here, we present a surprisingly simple class of models with meta-stable dynamical supersymmetry breaking: N = 1 supersymmetric QCD, with massive flavors. Though these theories are strongly coupled, we definitively demonstrate the existence of meta-stable vacua by using the free-magnetic dual. Model building challenges, such as large flavor symmetries and the absence of an R-symmetry, are easily accommodated in these theories. Their simplicity also suggests that broken supersymmetry is generic in supersymmetric field theory and in the landscape of string vacua

The role of equilibrium volume and magnetism on the stability of iron phases at high pressures.

Science.gov (United States)

Alnemrat, S; Hooper, J P; Vasiliev, I; Kiefer, B

2014-01-29

The present study provides new insights into the pressure dependence of magnetism by tracking the hybridization between crystal orbitals for pressures up to 600 GPa in the known hcp, bcc and fcc iron. The Birch-Murnaghan equation of state parameters are; bcc: V0 = 11.759 A(3)/atom, K0 = 177.72 GPa; hcp: V0 = 10.525 A(3)/atom, K0 = 295.16 GPa; and fcc: V0 = 10.682 A(3)/atom, K0 = 274.57 GPa. These parameters compare favorably with previous studies. Consistent with previous studies we find that the close-packed hcp and fcc phases are non-magnetic at pressures above 50 GPa and 60 GPa, respectively. The principal features of magnetism in iron are predicted to be invariant, at least up to ∼6% overextension of the equilibrium volume. Our results predict that magnetism for overextended fcc iron disappears via an intermediate spin state. This feature suggests that overextended lattices can be used to stabilize particular magnetic states. The analysis of the orbital hybridization shows that the magnetic bcc structure at high pressures is stabilized by splitting the majority and minority spin bands. The bcc phase is found to be magnetic at least up to 600 GPa; however, magnetism is insufficient to stabilize the bcc phase itself, at least at low temperatures. Finally, the analysis of the orbital contributions to the total energy provides evidence that non-magnetic hcp and fcc phases are likely more stable than bcc at core earth pressures.

Phase Behavior of Binary Blends of AB+AC Block Copolymers with compatible B and C blocks

Science.gov (United States)

Pryamitsyn, Victor; Ganesan, Venkat

2012-02-01

Recently the experimental studies of phase behavior of binary blends of PS-b-P2VP and PS-b-PHS demonstrated an interesting effect: blends of symmetric PS-b-P2VP and shorter symmetric (PS-b-PHS) formed cylindrical HEX and spherical BCC phases, while each pure component formed lamellas. The miscibility of P2VP and PHS is caused by the hydrogen bonding between P2VP and PHS,which can be described as a negative Flory ?-parameter between P2VP and PHS. We developed a theory of the microphase segregation of AB+AC blends of diblock copolymers based on strong stretching theory. The main result of our theory is that in the copolymer brush-like layer formed by longer B chain and shorter C chains, the attraction between B and shorter C chains causes relative stretching of short C chains and compression of longer B chains. The latter manifests in an excessive bending force towards the grafting surface (BC|AA interface). Such bending force causes a transition from a symmetric lamella phase to a HEX cylinder or BCC spherical phases with the BC phase being a ``matrix'' component. In a blend of asymmetric BCC sphere forming copolymers (where B and C segments are the minor components), such bending force may unfold BCC spherical phase to a HEX cylinder phase, or even highly uneven lamella phases.

In vivo assessment of optical properties of basal cell carcinoma and differentiation of BCC subtypes by high-definition optical coherence tomography

DEFF Research Database (Denmark)

Boone, Marc; Suppa, Mariano; Miyamoto, Makiko

2016-01-01

High-definition optical coherence tomography (HD-OCT) features of basal cell carcinoma (BCC) have recently been defined. We assessed in vivo optical properties (IV-OP) of BCC, by HD-OCT. Moreover their critical values for BCC subtype differentiation were determined. The technique of semi-log plot...

The mechanism of bcc α′ nucleation in single hcp ε laths in the fcc γ → hcp ε → bcc α′ martensitic phase transformation

International Nuclear Information System (INIS)

Yang, Xu-Sheng; Sun, Sheng; Zhang, Tong-Yi

2015-01-01

High Resolution Transmission Electron Microscopy (HRTEM) and Molecular Dynamics (MD) simulations were conducted here to study the plastic deformation induced γ (fcc) → ε (hcp) → α′ (bcc) martensitic transformation in 304 stainless steels for the α′ nucleation from single hcp-ε laths. Results elucidate that the underlying microscopic mechanism for the α′ nucleation from single hcp-ε laths obeys the Bogers–Burgers–Olson–Cohen “3T/8–T/3” model. In particular, the atomic-scale observations clearly show the Kurdyumov–Sachs (K–S) lattice orientation relation (OR) and Pitsch OR at the γ/α′ interfaces, the lattice rotation inside an α′ martensitic inclusion, the transition lattice and the reverse shear-shuffling induced continuous lattice elastic deformation at the diffuse ε/α′ interface, which caters the 3T/8 and T/3 shears and sheds atomic process insight into the mechanism of the martensitic transformation

Lattice stability of metastable AlN and wurtzite-to-rock-salt structural transformation by CALPHAD modeling

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yanhui, E-mail: yanhui.z@hotmail.com [Karlsruhe Institute of Technology (KIT), Institute for Applied Materials-Applied Materials Physics (IAM-AWP), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); High-performance Ceramics Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016, Shenyang (China); Franke, Peter; Li, Dajian; Seifert, Hans Jürgen [Karlsruhe Institute of Technology (KIT), Institute for Applied Materials-Applied Materials Physics (IAM-AWP), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany)

2016-12-01

Reliable lattice stability of cubic AlN with rock-salt structure (rs-AlN) is the prerequisite of accurate thermodynamic modeling of cubic (M, Al)N solid solutions (M = Ti, Zr, Cr etc.). In order to derive the Gibbs energy of metastable rs-AlN, and then its lattice stability, we did the pressure-temperature (P-T) assessment of AlN phases by equations-of-state modeling. Meanwhile, the molar volumes and the heat capacities of wurtzite and rock-salt AlN, as well as the wurtzite-to-rock-salt structural transition at high P&T were successfully incorporated in CALPHAD-type database by integrating thermodynamic data from experiments and ab-initio calculations. These results promise subsequent investigations on phase stabilities and transitions of solid solutions with AlN component and the development of novel multicomponent coatings. - Highlights: • Phase stability investigation for novel multi-component metastable coatings. • Structural transition at high temperature and high pressure. • Integrating thermodynamic data from ab-initio calculations and experiments. • Thermal expansion, isothermal compressibility and heat capacity of w-AlN and rs-AlN.

Probabilistic physical characteristics of phase transitions at highway bottlenecks: incommensurability of three-phase and two-phase traffic-flow theories.

Science.gov (United States)

Kerner, Boris S; Klenov, Sergey L; Schreckenberg, Michael

2014-05-01

Physical features of induced phase transitions in a metastable free flow at an on-ramp bottleneck in three-phase and two-phase cellular automaton (CA) traffic-flow models have been revealed. It turns out that at given flow rates at the bottleneck, to induce a moving jam (F → J transition) in the metastable free flow through the application of a time-limited on-ramp inflow impulse, in both two-phase and three-phase CA models the same critical amplitude of the impulse is required. If a smaller impulse than this critical one is applied, neither F → J transition nor other phase transitions can occur in the two-phase CA model. We have found that in contrast with the two-phase CA model, in the three-phase CA model, if the same smaller impulse is applied, then a phase transition from free flow to synchronized flow (F → S transition) can be induced at the bottleneck. This explains why rather than the F → J transition, in the three-phase theory traffic breakdown at a highway bottleneck is governed by an F → S transition, as observed in real measured traffic data. None of two-phase traffic-flow theories incorporates an F → S transition in a metastable free flow at the bottleneck that is the main feature of the three-phase theory. On the one hand, this shows the incommensurability of three-phase and two-phase traffic-flow theories. On the other hand, this clarifies why none of the two-phase traffic-flow theories can explain the set of fundamental empirical features of traffic breakdown at highway bottlenecks.

Direct Observation of the BCC (100) Plane in Thin Films of Sphere-forming Diblock Copolymers

Science.gov (United States)

Ji, Shengxiang; Nagpal, Umang; Liao, Wen; de Pablo, Juan; Nealey, Paul

2010-03-01

In sphere-forming diblock copolymers, periodic arrays of spheres are arranged in a body-centred cubic (BCC) lattice structure in bulk. However, in thin films different surface morphologies were observed as a function of the film thickness, and the transition from the hexagonal array to the BCC (110) arrangement of spheres on film surfaces was located with respect to the increase of the film thickness. Here we report the first direct observation of the BCC (100) plane in thin films of poly (styrene-b-methyl methacrylate) diblock copolymers on homogeneous substrates. By balancing the surface energies of both blocks, the lower energy BCC (100) plane corresponding to a square arrangement of half spheres, formed on film surfaces when the film thickness was commensurate with the spacing, L100, between (100) planes or greater than 2 L100. A hexagonal arrangement of spheres was only observed when the thickness was less than 2 L100 and incommensurate with 1 L100. Monte Carlo (MC) simulation confirmed our experimental observation and was used to investigate the transition of the arrangement of spheres as a function of the film thickness.

Influence of hydrostatic pressure on BCC-lattice parameter in molybdenum, niobium and vanadium with rhenium solid solutions

International Nuclear Information System (INIS)

Smol'yaninova, Eh.A.; Stribuk, E.K.; Tyavlovskij, V.I.

1987-01-01

Data on the effect of 1.8GPa hydrostatic pressure on bcc lattice parameters of solid solutions in Mo-Re, Nb-Re, V-re systems are presented. It is shown that after the application hydrostatic pressure a decrease in bcc lattice parameter is observed and the greatest change in the lattice parameter takes place in bcc of solid solutions in the Nb-Re system (DELTA A ∼ 0.0035 nm). Analysis of the experimental data obtained on the basis of calculations made for packing density change in the above-mentioned solid solutions under the pressure is carried out

Modelling irradiation-induced softening in BCC iron by crystal plasticity approach

International Nuclear Information System (INIS)

Xiao, Xiazi; Terentyev, Dmitry; Yu, Long; Song, Dingkun; Bakaev, A.; Duan, Huiling

2015-01-01

Crystal plasticity model (CPM) for BCC iron to account for radiation-induced strain softening is proposed. CPM is based on the plastically-driven and thermally-activated removal of dislocation loops. Atomistic simulations are applied to parameterize dislocation-defect interactions. Combining experimental microstructures, defect-hardening/absorption rules from atomistic simulations, and CPM fitted to properties of non-irradiated iron, the model achieves a good agreement with experimental data regarding radiation-induced strain softening and flow stress increase under neutron irradiation. - Highlights: • A stress- and thermal-activated defect absorption model is proposed for the dislocation-loop interaction. • A temperature-dependent plasticity theory is proposed for the irradiation-induced strain softening of irradiated BCC metals. • The numerical results of the model match with the corresponding experimental data.

Modelling irradiation-induced softening in BCC iron by crystal plasticity approach

Energy Technology Data Exchange (ETDEWEB)

Xiao, Xiazi [State Key Laboratory for Turbulence and Complex System, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); CAPT, HEDPS and IFSA Collaborative Innovation Center of MoE, Peking University, Beijing 100871 (China); Terentyev, Dmitry, E-mail: dterenty@SCKCEN.BE [Structural Material Group, Institute of Nuclear Materials Science, SCK-CEN, Mol (Belgium); Yu, Long; Song, Dingkun [State Key Laboratory for Turbulence and Complex System, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); Bakaev, A. [Structural Material Group, Institute of Nuclear Materials Science, SCK-CEN, Mol (Belgium); Duan, Huiling, E-mail: hlduan@pku.edu.cn [State Key Laboratory for Turbulence and Complex System, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); CAPT, HEDPS and IFSA Collaborative Innovation Center of MoE, Peking University, Beijing 100871 (China)

2015-11-15

Crystal plasticity model (CPM) for BCC iron to account for radiation-induced strain softening is proposed. CPM is based on the plastically-driven and thermally-activated removal of dislocation loops. Atomistic simulations are applied to parameterize dislocation-defect interactions. Combining experimental microstructures, defect-hardening/absorption rules from atomistic simulations, and CPM fitted to properties of non-irradiated iron, the model achieves a good agreement with experimental data regarding radiation-induced strain softening and flow stress increase under neutron irradiation. - Highlights: • A stress- and thermal-activated defect absorption model is proposed for the dislocation-loop interaction. • A temperature-dependent plasticity theory is proposed for the irradiation-induced strain softening of irradiated BCC metals. • The numerical results of the model match with the corresponding experimental data.

Clean Grain Boundary Found in C14/Body-Center-Cubic Multi-Phase Metal Hydride Alloys

Directory of Open Access Journals (Sweden)

Hao-Ting Shen

2016-06-01

Full Text Available The grain boundaries of three Laves phase-related body-center-cubic (bcc solid-solution, metal hydride (MH alloys with different phase abundances were closely examined by scanning electron microscopy (SEM, transmission electron microscopy (TEM, and more importantly, electron backscatter diffraction (EBSD techniques. By using EBSD, we were able to identify the alignment of the crystallographic orientations of the three major phases in the alloys (C14, bcc, and B2 structures. This finding confirms the presence of crystallographically sharp interfaces between neighboring phases, which is a basic assumption for synergetic effects in a multi-phase MH system.

Chemi-ionization in the metastable neon--metastable argon system

International Nuclear Information System (INIS)

Neynaber, R.N.; Tang, S.Y.

1980-01-01

Studies were made by a merging-beams technique of the associative ionization (AI) reaction (1) Ne/sup asterisk/+Ar/sup asterisk/→NeAr + +e and the Penning ionization (PI) reactions (2) Ne/sup asterisk/+Ar/sup asterisk/→Ne+Ar + +e and (3) Ne/sup asterisk/+Ar/sup asterisk/→Ne + +Ar+e. The relative kinetic energy of the reactants was varied from 0.01 to 10 eV. The Ne/sup asterisk/ and Ar/sup asterisk/ each represents a composite of the metastable 0 P/sub 2,0/ states. There is a complication in the present investigation which arises because AI and PI occur in collisions of Ne/sup asterisk/ with ground-state Ar. Since the reactant beams consist of metastable as well as ground-state species, the measurements are composites of chemi-ionization in both the Ne/sup asterisk/--Ar/sup asterisk/ and Ne/sup asterisk/--Ar systems. Information on AI and PI for the Ne/sup asterisk/--Ar/sup asterisk/ system is obtained by subtracting from these composite measurements known contributions of the Ne/sup asterisk/--Ar system. From such information it appears that the molecular states of the reactants are different for reactions (2) and

Entropy-driven metastable defects in silicon

International Nuclear Information System (INIS)

Hamilton, B.; Peaker, A.R.; Pantelides, S.T.

1989-01-01

The known metastable defects are usually describable by a configuration coordinate diagram in which two energy minima are separated by a barrier. This diagram does not change with temperature and each configuration is stable over some temperature range. Here we report the observation of a novel metastability: A configuration change occurs spontaneously and abruptly at a critical temperature, giving rise to a discontinuous DLTS (deep level transient spectroscopy) spectrum. We propose that this phenomenon is a manifestation of entropy variations in the configurational space. (author) 12 refs., 4 figs

Investigating the Metastability of Clathrate Hydrates for Energy Storage

Energy Technology Data Exchange (ETDEWEB)

Koh, Carolyn Ann [Colorado School of Mines, Golden, CO (United States)

2014-11-18

Important breakthrough discoveries have been achieved from the DOE award on the key processes controlling the synthesis and structure-property relations of clathrate hydrates, which are critical to the development of clathrate hydrates as energy storage materials. Key achievements include: (i) the discovery of key clathrate hydrate building blocks (stable and metastable) leading to clathrate hydrate nucleation and growth; (ii) development of a rapid clathrate hydrate synthesis route via a seeding mechanism; (iii) synthesis-structure relations of H2 + CH4/CO2 binary hydrates to control thermodynamic requirements for energy storage and sequestration applications; (iv) discovery of a new metastable phase present during clathrate hydrate structural transitions. The success of our research to-date is demonstrated by the significant papers we have published in high impact journals, including Science, Angewandte Chemie, J. Am. Chem. Soc. Intellectual Merits of Project Accomplishments: The intellectual merits of the project accomplishments are significant and transformative, in which the fundamental coupled computational and experimental program has provided new and critical understanding on the key processes controlling the nucleation, growth, and thermodynamics of clathrate hydrates containing hydrogen, methane, carbon dioxide, and other guest molecules for energy storage. Key examples of the intellectual merits of the accomplishments include: the first discovery of the nucleation pathways and dominant stable and metastable structures leading to clathrate hydrate formation; the discovery and experimental confirmation of new metastable clathrate hydrate structures; the development of new synthesis methods for controlling clathrate hydrate formation and enclathration of molecular hydrogen. Broader Impacts of Project Accomplishments: The molecular investigations performed in this project on the synthesis (nucleation & growth)-structure-stability relations of clathrate

Thermal-hydraulic study of fixed bed nuclear reactor (FBNR), in FCC, BCC and pseudo-random configurations of the core through CFD method

International Nuclear Information System (INIS)

Luna, M.; Chavez, I.; Cajas, D.; Santos, R.

2015-01-01

The study of thermal-hydraulic performance of a fixed bed nuclear reactor (FBNR) core and the effect of the porosity was studied by the CFD method with 'SolidWorks' software. The representative sections of three different packed beds arrangements were analyzed: face-centered cubic (FCC), body-centered cubic (BCC), and a pseudo-random, with values of porosity of 0.28, 0.33 and 0.53 respectively. The minimum coolant flow required to avoid the phase change for each one of the configurations was determined. The results show that the heat transfer rate increases when the porosity value decreases, and consequently the minimum coolant flow in each configuration. The results of minimum coolant flow were: 728.51 kg/s for the FCC structure, 372.72 kg/s for the BCC, and 304.96 kg/s for the pseudo-random. Meanwhile, the heat transfer coefficients in each packed bed were 6480 W/m 2 *K, 3718 W/m 2 *K and 3042 W/m 2 *K respectively. Finally the pressure drop was calculated, and the results were 0.588 MPa for FCC configuration, 0.033 MPa for BCC and 0.017 MPa for the pseudo-random one. This means that with a higher porosity, the fluid can circulate easier because there are fewer obstacles to cross, so there are fewer energy losses. (authors)

Metastable defect response in CZTSSe from admittance spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Koeper, Mark J.; Hages, Charles J.; Li, Jian V.; Levi, Dean; Agrawal, Rakesh

2017-10-02

Admittance spectroscopy is a useful tool used to study defects in semiconductor materials. However, metastable defect responses in non-ideal semiconductors can greatly impact the measurement and therefore the interpretation of results. Here, admittance spectroscopy was performed on Cu2ZnSn(S,Se)4 where metastable defect response is illustrated due to the trapping of injected carriers into a deep defect state. To investigate the metastable response, admittance measurements were performed under electrically and optically relaxed conditions in comparison to a device following a low level carrier-injection pretreatment. The relaxed measurement demonstrates a single capacitance signature while two capacitance signatures are observed for the device measured following carrier-injection. The deeper level signature, typically reported for kesterites, is activated by charge trapping following carrier injection. Both signatures are attributed to bulk level defects. The significant metastable response observed on kesterites due to charge trapping obscures accurate interpretation of defect levels from admittance spectroscopy and indicates that great care must be taken when performing and interpreting this measurement on non-ideal devices.

Evidence of eutectic crystallization and transient nucleation in Al89La6Ni5 amorphous alloy

International Nuclear Information System (INIS)

Zhuang, Y. X.; Jiang, J. Z.; Lin, Z. G.; Mezouar, M.; Crichton, W.; Inoue, A.

2001-01-01

The phase evolution with the temperature and time in the process of crystallization of Al 89 La 6 Ni 5 amorphous alloy has been investigated by in situ high-temperature and high-pressure x-ray powder diffraction using synchrotron radiation. Two crystalline phases, fcc-Al and a metastable bcc-(AlNi) 11 La 3 -like phase, were identified after the first crystallization reaction, revealing a eutectic reaction instead of a primary reaction suggested in the literature. Time-dependent nucleation in the amorphous alloy is detected and the experimental data can be fitted by both the Zeldovich's and Kashchiev's transient nucleation models with transient nucleation times of 220 and 120 min, respectively. Copyright 2001 American Institute of Physics

Structure and magnetism of metastable Fe nanoparticles in SrTiO3

CERN Document Server

Augustyns, Valerie; Pereira, Lino

2017-08-30

Iron (Fe), one of the most abundant elements on Earth, can appear in different structural phases associated with contrasting magnetic properties, depending on temperature and pressure. The most common phase is alpha-Fe, which has a body-centered cubic (bcc) structure and is ferromagnetic. Another iron allotrope, gamma-Fe, a high temperature phase in bulk, has a face-centered cubic structure (fcc). However, this iron allotrope has been stabilized at room temperature in nanostructures, namely in thin films or nanoparticles. In these structures, where one or more dimensions are in the nanoscale regime, the structural and magnetic properties can be different from those of bulk gamma-Fe. Whereas bulk gamma-Fe is antiferromagnetic, different magnetic states have been reported for gamma-Fe thin films. When ferromagnetism was observed, this was associated with a face-centered tetragonal (fct) distortion in the gamma-Fe thin film. In this thesis, the coupling between structure and magnetism in embedded gamma-Fe nanop...

From materials control to astrophysics: metastable superconductors

International Nuclear Information System (INIS)

Waysand, G.

1984-01-01

The basic properties of metastable superconducting materials are reviewed: superheated domain, size of the granules, reading of the change of state. In the case of superheating, the phase transition can occur following two paths: a) increase of temperature (thermal nucleation) which allows an analysis of the calorimetric behavior for particle detection; b) increase of the applied magnetic field which allows the evaluation of surface defects promoting the nucleation of the normal state, and, more generally, the study of the superheated material as a disordered system. The thermal nucleation is useful for X-ray detection in non-destructive control as well as for the solar neutrino detection in real time. The magnetic nucleation is the basis for a proposal of detection of magnetic monopoles by induction [fr

Metastability and Rydberg states of triatomic hydrogen

International Nuclear Information System (INIS)

Helm, H.

1991-01-01

The np,nd and nf Rydberg series of H 3 have been studied by one- or two-photon excitation from the lowest metastable state of H 3 :B2p 2 A 2 ''. The lifetime of the metastable state has been measured and the influence of an external electric field on the Rydberg states has been studied under both aspects of dynamics (field-ionization and field-induced predissociation) and structure (Strak effect)

Spray Drying as a Reliable Route to Produce Metastable Carbamazepine Form IV.

Science.gov (United States)

Halliwell, Rebecca A; Bhardwaj, Rajni M; Brown, Cameron J; Briggs, Naomi E B; Dunn, Jaclyn; Robertson, John; Nordon, Alison; Florence, Alastair J

2017-07-01

Carbamazepine (CBZ) is an active pharmaceutical ingredient used in the treatment of epilepsy that can form at least 5 polymorphic forms. Metastable form IV was originally discovered from crystallization with polymer additives; however, it has not been observed from subsequent solvent-only crystallization efforts. This work reports the reproducible formation of phase pure crystalline form IV by spray drying of methanolic CBZ solution. Characterization of the material was carried out using diffraction, scanning electron microscopy, and differential scanning calorimetry. In situ Raman spectroscopy was used to monitor the spray-dried product during the spray drying process. This work demonstrates that spray drying provides a robust method for the production of form IV CBZ, and the combination of high supersaturation and rapid solid isolation from solution overcomes the apparent limitation of more traditional solution crystallization approaches to produce metastable crystalline forms. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Assessment and correction of BCC_CSM's performance in capturing leading modes of summer precipitation over North Asia

KAUST Repository

Gong, Zhiqiang

2017-11-07

This article examines the ability of Beijing Climate Center Climate System Model (BCC_CSM) in demonstrating the prediction accuracy and the leading modes of the summer precipitation over North Asia (NA). A dynamic-statistic combined approach for improving the prediction accuracy and the prediction of the leading modes of the summer precipitation over NA is proposed. Our results show that the BCC_CSM can capture part of the spatial anomaly features of the first two leading modes of NA summer precipitation. Moreover, BCC_CSM regains relationships such that the first and second mode of the empirical orthogonal function (EOF1 and EOF2) of NA summer precipitation, respectively, corresponds to the development of the El Niño and La Niña conditions in the tropical East Pacific. Nevertheless, BCC_CSM exhibits limited prediction skill over most part of NA and presents a deficiency in reproducing the EOF1\\'s and EOF2\\'s spatial pattern over central NA and EOF2\\'s interannual variability. This can be attributed as the possible reasons why the model is unable to capture the correct relationships among the basic climate elements over the central NA, lacks in its ability to reproduce a consistent zonal atmospheric pattern over NA, and has bias in predicting the relevant Sea Surface Temperature (SST) modes over the tropical Pacific and Indian Ocean regions. Based on the proposed dynamic-statistic combined correction approach, compared with the leading modes of BCC_CSM\\'s original prediction, anomaly correlation coefficients of corrected EOF1/EOF2 with the tropical Indian Ocean SST are improved from 0.18/0.36 to 0.51/0.62. Hence, the proposed correction approach suggests that the BCC_CSM\\'s prediction skill for the summer precipitation prediction over NA and its ability to capture the dominant modes could be certainly improved by choosing proper historical analogue information.

Solid-solid phase transitions in Fe nanowires induced by axial strain

International Nuclear Information System (INIS)

Sandoval, Luis; Urbassek, Herbert M

2009-01-01

By means of classical molecular-dynamics simulations we investigate the solid-solid phase transition from a bcc to a close-packed crystal structure in cylindrical iron nanowires, induced by axial strain. The interatomic potential employed has been shown to be capable of describing the martensite-austenite phase transition in iron. We study the stress versus strain curves for different temperatures and show that for a range of temperatures it is possible to induce a solid-solid phase transition by axial strain before the elasticity is lost; these transition temperatures are below the bulk transition temperature. The two phases have different (non-linear) elastic behavior: the bcc phase softens, while the close-packed phase stiffens with temperature. We also consider the reversibility of the transformation in the elastic regimes, and the role of the strain rate on the critical strain necessary for phase transition.

Metastable nanocrystalline carbides in chemically synthesized W-Co-C ternary alloys

International Nuclear Information System (INIS)

McCandlish, L.E.; Kear, B.H.; Kim, B.K.; Wu, L.W.

1989-01-01

Nanophase materials can be prepared either by physical methods or chemical methods. Physical methods include thermal evaporation, sputtering and melt quenching, whereas chemical methods include glow-discharge decomposition, chemical vapor deposition, sol-gel dehydration and gas-solid reaction. Recently, the authors have used controlled activity gas-solid reactions to prepare nanophase WC-Co cermet powders at different WC loadings. In the process they have discovered some new metastable phases in the W-Co-C ternary system at temperatures below 1000 degrees C

Towards an unbiased comparison of CC, BCC, and FCC lattices in terms of prealiasing

KAUST Repository

Vad, Viktor

2014-06-01

In the literature on optimal regular volume sampling, the Body-Centered Cubic (BCC) lattice has been proven to be optimal for sampling spherically band-limited signals above the Nyquist limit. On the other hand, if the sampling frequency is below the Nyquist limit, the Face-Centered Cubic (FCC) lattice was demonstrated to be optimal in reducing the prealiasing effect. In this paper, we confirm that the FCC lattice is indeed optimal in this sense in a certain interval of the sampling frequency. By theoretically estimating the prealiasing error in a realistic range of the sampling frequency, we show that in other frequency intervals, the BCC lattice and even the traditional Cartesian Cubic (CC) lattice are expected to minimize the prealiasing. The BCC lattice is superior over the FCC lattice if the sampling frequency is not significantly below the Nyquist limit. Interestingly, if the original signal is drastically undersampled, the CC lattice is expected to provide the lowest prealiasing error. Additionally, we give a comprehensible clarification that the sampling efficiency of the FCC lattice is lower than that of the BCC lattice. Although this is a well-known fact, the exact percentage has been erroneously reported in the literature. Furthermore, for the sake of an unbiased comparison, we propose to rotate the Marschner-Lobb test signal such that an undue advantage is not given to either lattice. © 2014 The Eurographics Association and John Wiley & Sons Ltd. Published by John Wiley & Sons Ltd.

Towards an unbiased comparison of CC, BCC, and FCC lattices in terms of prealiasing

KAUST Repository

Vad, Viktor; Csé bfalvi, Balá zs; Rautek, Peter; Grö ller, Eduard M.

2014-01-01

In the literature on optimal regular volume sampling, the Body-Centered Cubic (BCC) lattice has been proven to be optimal for sampling spherically band-limited signals above the Nyquist limit. On the other hand, if the sampling frequency is below the Nyquist limit, the Face-Centered Cubic (FCC) lattice was demonstrated to be optimal in reducing the prealiasing effect. In this paper, we confirm that the FCC lattice is indeed optimal in this sense in a certain interval of the sampling frequency. By theoretically estimating the prealiasing error in a realistic range of the sampling frequency, we show that in other frequency intervals, the BCC lattice and even the traditional Cartesian Cubic (CC) lattice are expected to minimize the prealiasing. The BCC lattice is superior over the FCC lattice if the sampling frequency is not significantly below the Nyquist limit. Interestingly, if the original signal is drastically undersampled, the CC lattice is expected to provide the lowest prealiasing error. Additionally, we give a comprehensible clarification that the sampling efficiency of the FCC lattice is lower than that of the BCC lattice. Although this is a well-known fact, the exact percentage has been erroneously reported in the literature. Furthermore, for the sake of an unbiased comparison, we propose to rotate the Marschner-Lobb test signal such that an undue advantage is not given to either lattice. © 2014 The Eurographics Association and John Wiley & Sons Ltd. Published by John Wiley & Sons Ltd.

Crystal-liquid-gas phase transitions and thermodynamic similarity

CERN Document Server

Skripov, Vladimir P; Schmelzer, Jurn W P

2006-01-01

Professor Skripov obtained worldwide recognition with his monograph ""Metastable liquids"", published in English by Wiley & Sons. Based upon this work and another monograph published only in Russia, this book investigates the behavior of melting line and the properties of the coexisting crystal and liquid phase of simple substances across a wide range of pressures, including metastable states of the coexisting phases. The authors derive new relations for the thermodynamic similarity for liquid-vapour phase transition, as well as describing solid-liquid, liquid-vapor and liquid-liquid phase tra

Temperature dependence of enthalpies and entropies of formation and migration of mono-vacancy in BCC iron

Energy Technology Data Exchange (ETDEWEB)

Wen, Haohua; Woo, C.H., E-mail: chungho@cityu.edu.hk

2014-12-15

Entropies and enthalpies of vacancy formation and diffusion in BCC iron are calculated for each temperature directly from free-energies using phase-space trajectories obtained from spin–lattice dynamics simulations. Magnon contributions are found to be particularly substantial in the temperature regime near the α−β (ferro/para-magnetic) transition. Strong temperature dependence and singular behavior can be seen in this temperature regime, reflecting magnon softening effects. Temperature dependence of the lattice component in this regime is also much more significant compared to previous estimations based on Arrhenius-type fitting. Similar effects on activation processes involving other irradiation-produced defects in magnetic materials are expected.

Effect of cooling rate on the phase structure and magnetic properties of Fe{sub 26.7}Co{sub 28.5}Ni{sub 28.5}Si{sub 4.6}B{sub 8.7}P{sub 3} high entropy alloy

Energy Technology Data Exchange (ETDEWEB)

Wei, Ran; Sun, Huan; Chen, Chen [School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001 (China); Han, Zhenhua [School of Materials Science and Engineering, Xi’an University of Technology, Xi’an 710068 (China); Li, Fushan, E-mail: fsli@zzu.edu.cn [School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001 (China)

2017-08-01

Highlights: • High entropy alloy with amorphous phase and FCC solid solution phase are successfully developed respectively. • The amorphous phase exhibits better soft magnetic properties than that of the solid solution phase. • The BCC phase transformed into FCC phase, and then into BCC phase was found in this HEA. - Abstract: The effect of cooling rate on phase structure and magnetic properties of the Fe{sub 26.7}Co{sub 28.5}Ni{sub 28.5}Si{sub 4.6}B{sub 8.7}P{sub 3} high entropy alloy (HEA) was investigated. The HEA forms into amorphous phase by melt spinning method at high cooling rate and FCC solid solution phase at low cooling rate. The soft magnetic properties of the amorphous phase (saturation magnetization B{sub s} of 1.07T and coercivity H{sub c} of 4 A/m) are better than that of the solid solution phase (B{sub s} of 1.0 T and H{sub c} of 168 A/m). In order to study the phase evolution of the present HEA, anneal experiments were conducted. It is found that crystallization products of amorphous phase are solid solution phase which constitute much of FCC and a small amount of BCC. BCC phase transforms into FCC phase, and then into BCC phase with the increase of annealing temperature.

Noburnium: Systems design of niobium superalloys

Science.gov (United States)

Misra, Abhijeet

2005-11-01

A systems-based approach, integrating quantum mechanical calculations with efficient experimentation, was employed to design niobium-based superalloys. The microstructural concept of gamma-gamma' nickel-based superalloys was adopted, where, the coherent gamma ' aluminides act both as the strengthening phase and a source of aluminum for Al2O3 passivation. Building on previous research, the selected bcc-type ordered aluminide was L2 1 structured Pd2HfAl phase. Comprehensive phase relations were measured on Nb-Pd-Hf-Al prototype alloys, and key tie-tetrahedra were identified. Aluminide precipitation in a bcc matrix was demonstrated in designed Nb+Pd2HfAl alloys. Thermodynamic databases were developed by integrating first-principles calculations with measured phase relations. Atomic volume models were developed for the bcc matrix and the Pd2HfAl phase and matrix elements which would reduce lattice misfit were identified. An experimental 2-phase alloy demonstrated a misfit of 3%. A modified Wagner's model was used to predict the required transient properties to form external Al2O3. The principal oxidation design goal was to decrease the oxygen permeability ( NSOx DO ) divided by the aluminum diffusivity (DAl) by 5 orders of magnitude. A multicomponent mobility database was developed to predict the diffusivities. Guided by first-principles calculations the effect of alloying elements on the oxygen diffusivity in Nb was measured, and the mobility database was experimentally validated. Based on the mobility database, it was found that increasing Al solubility in the bcc matrix greatly increased Al diffusivity. Alloying elements were identified that would increase Al solubility in the bcc matrix. Prototype alloys were prepared and the best oxidation performance was exhibited by a bcc+Nb2Al Nb-Hf-Al alloy, which exhibited parabolic oxidation behavior at 1300°C. The alloy was shown to have achieved the required 5 orders of magnitude reduction in the design parameter. The

Solid phase stability of a double-minimum interaction potential system

International Nuclear Information System (INIS)

Suematsu, Ayumi; Yoshimori, Akira; Saiki, Masafumi; Matsui, Jun; Odagaki, Takashi

2014-01-01

We study phase stability of a system with double-minimum interaction potential in a wide range of parameters by a thermodynamic perturbation theory. The present double-minimum potential is the Lennard-Jones-Gauss potential, which has a Gaussian pocket as well as a standard Lennard-Jones minimum. As a function of the depth and position of the Gaussian pocket in the potential, we determine the coexistence pressure of crystals (fcc and bcc). We show that the fcc crystallizes even at zero pressure when the position of the Gaussian pocket is coincident with the first or third nearest neighbor site of the fcc crystal. The bcc crystal is more stable than the fcc crystal when the position of the Gaussian pocket is coincident with the second nearest neighbor sites of the bcc crystal. The stable crystal structure is determined by the position of the Gaussian pocket. These results show that we can control the stability of the solid phase by tuning the potential function

Classification of different kinds of pesticide residues on lettuce based on fluorescence spectra and WT-BCC-SVM algorithm

Science.gov (United States)

Zhou, Xin; Jun, Sun; Zhang, Bing; Jun, Wu

2017-07-01

In order to improve the reliability of the spectrum feature extracted by wavelet transform, a method combining wavelet transform (WT) with bacterial colony chemotaxis algorithm and support vector machine (BCC-SVM) algorithm (WT-BCC-SVM) was proposed in this paper. Besides, we aimed to identify different kinds of pesticide residues on lettuce leaves in a novel and rapid non-destructive way by using fluorescence spectra technology. The fluorescence spectral data of 150 lettuce leaf samples of five different kinds of pesticide residues on the surface of lettuce were obtained using Cary Eclipse fluorescence spectrometer. Standard normalized variable detrending (SNV detrending), Savitzky-Golay coupled with Standard normalized variable detrending (SG-SNV detrending) were used to preprocess the raw spectra, respectively. Bacterial colony chemotaxis combined with support vector machine (BCC-SVM) and support vector machine (SVM) classification models were established based on full spectra (FS) and wavelet transform characteristics (WTC), respectively. Moreover, WTC were selected by WT. The results showed that the accuracy of training set, calibration set and the prediction set of the best optimal classification model (SG-SNV detrending-WT-BCC-SVM) were 100%, 98% and 93.33%, respectively. In addition, the results indicated that it was feasible to use WT-BCC-SVM to establish diagnostic model of different kinds of pesticide residues on lettuce leaves.

Investigation of strain-induced martensitic transformation in metastable austenite using nanoindentation

International Nuclear Information System (INIS)

Ahn, T.-H.; Oh, C.-S.; Kim, D.H.; Oh, K.H.; Bei, H.; George, E.P.; Han, H.N.

2010-01-01

Strain-induced martensitic transformation of metastable austenite was investigated by nanoindentation of individual austenite grains in multi-phase steel. A cross-section prepared through one of these indented regions using focused ion beam milling was examined by transmission electron microscopy. The presence of martensite underneath the indent indicates that the pop-ins observed on the load-displacement curve during nanoindentation correspond to the onset of strain-induced martensitic transformation. The pop-ins can be understood as resulting from the selection of a favorable martensite variant during nanoindentation.

Investigation of Strain-Induced Martensitic Transformation in Metastable Austenite using Nanoindentation

Energy Technology Data Exchange (ETDEWEB)

Ahn, T.-H. [Seoul National University; Oh, C.-S. [Korean Institute of Materials Science; Kim, D. H. [Seoul National University; Oh, K. H. [Seoul National University; Bei, Hongbin [ORNL; George, Easo P [ORNL; Han, H. N. [Seoul National University

2010-01-01

Strain-induced martensitic transformation of metastable austenite was investigated by nanoindentation of individual austenite grains in multi-phase steel. A cross-section prepared through one of these indented regions using focused ion beam milling was examined by transmission electron microscopy. The presence of martensite underneath the indent indicates that the pop-ins observed on the load-displacement curve during nanoindentation correspond to the onset of strain-induced martensitic transformation. The pop-ins can be understood as resulting from the selection of a favorable martensite variant during nanoindentation.

Rapid compression induced solidification of two amorphous phases of poly(ethylene terephthalate)

Energy Technology Data Exchange (ETDEWEB)

Hong, S M [Laboratory of High Pressure Physics, Southwest Jiaotong University, Chengdu, 610031 (China); Liu, X R [Laboratory of High Pressure Physics, Southwest Jiaotong University, Chengdu, 610031 (China); Su, L [Laboratory of High Pressure Physics, Southwest Jiaotong University, Chengdu, 610031 (China); Huang, D H [Laboratory of High Pressure Physics, Southwest Jiaotong University, Chengdu, 610031 (China); Li, L B [Foods Research Centre Unilever R and D, Vlaardingen Olivier van Noortlaan, 120, 3133 AT Vlaardingen (Netherlands)

2006-08-21

Melts of poly(ethylene terephthalate) were solidified by rapid compression to 2 GPa within 20 ms and by a series of comparative processes including natural cooling, slow compressing and rapid cooling, respectively. By combining XRD and differential scanning calorimetry data of the recovered samples, it is made clear that rapid compression induces two kinds of amorphous phases. One is relatively stable and can also be formed in the slow compression and the cooling processes. Another is metastable and transforms to crystalline phase at 371 K. This metastable amorphous phase cannot be obtained by slow compression or natural cooling, and its crystallization temperature is remarkably different from that of the metastable amorphous phase formed in the rapid cooling sample.

Solar-Blind Photodetector with High Avalanche Gains and Bias-Tunable Detecting Functionality Based on Metastable Phase α-Ga2O3/ZnO Isotype Heterostructures.

Science.gov (United States)

Chen, Xuanhu; Xu, Yang; Zhou, Dong; Yang, Sen; Ren, Fang-Fang; Lu, Hai; Tang, Kun; Gu, Shulin; Zhang, Rong; Zheng, Youdou; Ye, Jiandong

2017-10-25

The metastable α-phase Ga 2 O 3 is an emerging material for developing solar-blind photodetectors and power electronic devices toward civil and military applications. Despite its superior physical properties, the high quality epitaxy of metastable phase α-Ga 2 O 3 remains challenging. To this end, single crystalline α-Ga 2 O 3 epilayers are achieved on nonpolar ZnO (112̅0) substrates for the first time and a high performance Au/α-Ga 2 O 3 /ZnO isotype heterostructure-based Schottky barrier avalanche diode is demonstrated. The device exhibits self-powered functions with a dark current lower than 1 pA, a UV/visible rejection ratio of 10 3 and a detectivity of 9.66 × 10 12 cm Hz 1/2 W -1 . Dual responsivity bands with cutoff wavelengths at 255 and 375 nm are observed with their peak responsivities of 0.50 and 0.071 A W -1 at -5 V, respectively. High photoconductive gain at low bias is governed by a barrier lowing effect at the Au/Ga 2 O 3 and Ga 2 O 3 /ZnO heterointerfaces. The device also allows avalanche multiplication processes initiated by pure electron and hole injections under different illumination conditions. High avalanche gains over 10 3 and a low ionization coefficient ratio of electrons and holes are yielded, leading to a total gain over 10 5 and a high responsivity of 1.10 × 10 4 A W -1 . Such avalanche heterostructures with ultrahigh gains and bias-tunable UV detecting functionality hold promise for developing high performance solar-blind photodetectors.

A Study on Thermal Properties and α( hcp) → β( bcc) Phase Transformation Energetics in Ti-5 mass% Ta-1.8 mass% Nb Alloy Using Inverse Drop Calorimetry

Science.gov (United States)

Behera, Madhusmita; Raju, S.; Jeyaganesh, B.; Mythili, R.; Saroja, S.

2010-12-01

Accurate measurements of enthalpy increment ( H T - H 298.15) values have been made on a Ti-5 mass% Ta-1.8 mass% Nb alloy using the inverse drop calorimetry technique in the temperature range from 463 K to 1457 K. The measured enthalpy increment values show a steady increase with temperature in both α- hcp and β- bcc solid solution regions. It is found that both the onset as well the completion of the α → β phase change are demonstrated by a marked deviation of the enthalpy increment behavior from the otherwise smooth variation encountered in the respective low-temperature α- and high-temperature β-phase domains. The transformation start ( T s) and finish ( T f) temperatures of the α → β phase change are found to be (1072±10) K and (1156±10) K, respectively. In the actual α → β phase transformation region, the variation of the enthalpy with the progress of transformation is found to follow a sigmoidal shape which is in line with the diffusive nature of the phase transformation. An estimation of the total enthalpy change associated with the α → β phase transformation (Δ° H tr) has been made by assuming a simple diffusion limited kinetic model for the phase change. The net enthalpy change for the α → β transformation is found to be 76 J · g-1. The measured temperature variation of the enthalpy increment in both α- and β-phase regimes are fitted to simple analytical functional forms to obtain temperature-dependent estimates of the specific heat, C P . The total specific heat change associated with the α → β phase transformation {Δ^{circ}{CP^{α}}^{→{β}}} is estimated to be 904 J · kg-1 · K-1.

Neutron and PIMC determination of the longitudinal momentum distribution of HCP, BCC and normal liquid 4He

International Nuclear Information System (INIS)

Blasdell, R.C.; Ceperley, D.M.; Simmons, R.O.

1993-07-01

Deep inelastic neutron scattering has been used to measure the neutron Compton profile (NCP) of a series of condensed 4 He samples at densities from 28.8 atoms/nm 3 (essentially the minimum possible density in the solid phase) up to 39.8 atoms/nm 3 using a chopper spectrometer at the Argonne National Laboratory Intense Pulsed Neutron Source. At the lowest density, the NCP was measured along an isochore through the hcp, bcc, and normal liquid phases. Average atomic kinetic energies are extracted from each of the data sets and are compared to both published and new path integral Monte-Carlo (PIMC) calculations as well as other theoretical predictions. In this preliminary analysis of the data, account is taken of the effects of instrumental resolution, multiple scattering, and final-state interactions. Both our measurements and the PIMC theory show that there are only small differences in the kinetic energy and longitudinal momentum distribution of isochoric helium samples, regardless of their phase or crystal structure

Extension of equilibrium formation criteria to metastable microalloys

International Nuclear Information System (INIS)

Kaufmann, E.N.; Vianden, R.; Chelikowsky, J.R.; Phillips, J.C.

1977-01-01

Metastable microalloys of 25 metallic elements with beryllium have been prepared by ion implantation. The injected atoms have been found to occupy one of three sites available in the solvent lattice. A modified Laudau-Ginsburg expansion using bulk alloy variables proposed by Miedema is completely successful in predicting the observed metastable-site preferences and indicates a broader applicability of these variables than was heretofore anticipated

Shear instabilities in perfect bcc crystals during simulated tensile tests

Czech Academy of Sciences Publication Activity Database

Černý, M.; Šesták, P.; Pokluda, J.; Šob, Mojmír

2013-01-01

Roč. 87, č. 1 (2013), 014117/1-014117/4 ISSN 1098-0121 R&D Projects: GA ČR(CZ) GAP108/12/0311 Institutional support: RVO:68081723 Keywords : instabilities * tensile test * bcc metals * ab initio calculations Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.664, year: 2013

Magnetic ordering of four particle exchange model in BCC 3He

International Nuclear Information System (INIS)

Ishikawa, Koji; Okada, Isamu

1978-01-01

The low temperature magnetic ordering of BCC 3 He within the mean field approximation was studied. A model including four particle exchange interactions was considered. Two types of cyclic quadrupole exchange process, planar and folded, were taken into account. Assuming four sublattices, it was considered to minimize the spin energy with respect to the classical spin vector and to find out four ordered states at the absolute zero point. They are antiferromagnetic (AF), weak ferromagnetic (WF) and two kinds of simple cubic antiferromagnetic states (SCAF). The condition for the existence of each ordered state is given, and the free energies of the ordered states are calculated in the mean field approximation. The transition between AF or SCAF and the paramagnetic states is of the first order. The phase diagram is drawn in the parameter space. The phase diagram was obtained numerically at Hetherington and Willard's value and at its neighbouring values. The difference between the present result and HW's is that of magnetic field direction in the perpendicular simple cubic antiferromagnetic states. The second order transition disappears, and the WF state changes gradually into AF state. With respect to the first order transition, the transition temperature increases with magnetic field. In this case, a critical magnetic field exists. (Kato, T

Interplay between lattice distortions, vibrations and phase stability in NbMoTaW high entropy alloys

NARCIS (Netherlands)

Kormann, F.H.W.; Sluiter, M.H.F.

2016-01-01

Refractory high entropy alloys (HEA), such as BCC NbMoTaW, represent a promising materials class for next-generation high-temperature applications, due to their extraordinary mechanical properties. A characteristic feature of HEAs is the formation of single-phase solid solutions. For BCC NbMoTaW,

Metastable states in magnetic nanorings

DEFF Research Database (Denmark)

Castaño, F. J.; Ross, C. A.; Frandsen, Cathrine

2003-01-01

Magnetization states and hysteresis behavior of small ferromagnetic rings, of diameters 180-520 nm, have been investigated using magnetic force microscopy. In addition to the expected bi-domain ("onion") and flux-closed ("vortex") magnetization states, a metastable state has been found. This "twi......Magnetization states and hysteresis behavior of small ferromagnetic rings, of diameters 180-520 nm, have been investigated using magnetic force microscopy. In addition to the expected bi-domain ("onion") and flux-closed ("vortex") magnetization states, a metastable state has been found....... This "twisted" state contains a 360degrees domain wall which can exist over a wide range of applied fields. Four possible configurations of the twisted state are possible. Micromagnetic modeling shows that the twisted state is stabilised in small diameter, narrow rings. Additionally, more complex configurations...

Comparison of interface structure of BCC metallic (Fe, V and Nb) films on MgO (100) substrate

Energy Technology Data Exchange (ETDEWEB)

Du, J.L. [State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China); Zhang, L.Y. [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, 710049 (China); Fu, E.G., E-mail: efu@pku.edu.cn [State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China); Ding, X., E-mail: dingxd@mail.xjtu.edu.cn [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, 710049 (China); Yu, K.Y., E-mail: kyyu@cup.edu.cn [Department of Materials Science and Engineering, China University of Petroleum, Beijing 102249 (China); Wang, Y.G. [State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China); Wang, Y.Q.; Baldwin, J.K. [Experimental Physical Sciences Directorate, Los Alamos National Laboratory, Los Alamos, NM 87544 (United States); Wang, X.J. [State Key Laboratory of Advanced Optical Communication Systems and Networks, Peking University, Beijing 100871 (China); Xu, P. [Department of Chemistry, Harbin Institute of Technology, Harbin, Heilongjiang, 150001 (China)

2017-07-15

Highlights: • The difference of BCC metal/MgO(100) interface configuration with various lattice mismatches is identified by experiments and simulations in terms of dislocations and work of separation. • The strength of bonds along interface is found to be the fundamental factor to determine the interface configurations between BCC metal and MgO substrate. • The combination of experiments and simulations shows that the O-atop model is the actual match type between BCC metal and MgO substrate. - Abstract: This study systematically investigates the interface structure of three body-centered-cubic (BCC) metallic (Fe, V and Nb) films grown on MgO(100) substrates through experiments and simulations. Orientation relationships of their interfaces with the different lattice mismatches exhibit cube-on-cube configurations. The misfit dislocations at these three interfaces exhibit different characteristics. High resolution TEM (HRTEM), combined with first principle calculations, demonstrates the O-atop match type between metal atoms and MgO substrates for the first time. The fundamental mechanism in determining the interface configuration is discussed in terms of the work of separation and delocalization of atomic charge density.

Elemental moment variation of bcc Fe{sub x}Mn{sub 1−x} on MgO(001)

Energy Technology Data Exchange (ETDEWEB)

Bhatkar, H.; Snow, R.J. [Department of Physics, Montana State University, Bozeman, MT 59717 (United States); Arenholz, E. [Advanced Light Source, Lawrence Berkeley National Laboratories, Berkeley, CA 94720 (United States); Idzerda, Y.U., E-mail: idzerda@montana.edu [Department of Physics, Montana State University, Bozeman, MT 59717 (United States)

2017-02-01

We report the growth, structural characterization, and electronic structure evolution of epitaxially grown bcc Fe{sub x}Mn{sub 1−x} on MgO(001). It is observed that the 20 nm thick Fe{sub x}Mn{sub 1−x} alloy films remained bcc from 0.65≤x≤1, much beyond the bulk stability range of 0.88≤x≤1. X-ray absorption spectroscopy and X-ray magnetic circular dichroism show that both the Fe and Mn L{sub 3} binding energies slightly increase with Mn incorporation and that the elemental moment of Fe in the 20 nm crystalline bcc alloy film remain nearly constant, then shows a dramatic collapse near x~0.84. The Mn MCD intensity is found to be small at all compositions that exhibit ferromagnetism - Highlights: • Bcc Fe{sub x}Mn{sub 1−x} films were stabilized beyond bulk range by epitaxial growth on MgO. • XMCD shows negligible moment in Mn regardless of composition. • Fe moment stays constant until 84% Mn concentration. • Magnetic moment suddenly collapses before any structural change seen in RHEED.

Ab initio study of Cr interactions with point defects in bcc Fe

International Nuclear Information System (INIS)

Olsson, P.; Domain, Ch.; Wallenius, J.

2008-01-01

Full text of publication follows. Ferritic martensitic steels are candidate structural materials for fast neutron reactors, and in particular high-Cr reduced-activation steels. In Fe-Cr alloys, Cr plays a major role in the radiation-induced evolution of the mechanical properties. Using ab initio calculations based on density functional theory, the properties of Cr in α-Fe have been investigated. The intrinsic point defect formation energies were found to be larger in model bcc Cr as compared to those in ferromagnetic bcc Fe. The interactions of Cr with point defects (vacancy and self interstitials) have been characterised. Single Cr atoms interact weakly with vacancies but significantly with self-interstitial atoms. Mixed interstitials of any interstitial symmetry are bound. Configurations where two Cr atoms are in nearest neighbour position are generally unfavourable in bcc Fe except when they are a part of a interstitial complex. Mixed interstitials do not have as strong directional stability as pure Fe interstitials have. The effects on the results using the atom description scheme of either the ultrasoft pseudo-potential (USPP) or the projector augmented wave (PAW) formalisms are connected to the differences in local magnetic moments that the two methods predict. As expected for the Fe-Cr system, the results obtained using the PAW method are more reliable than the ones obtained with USPP. (authors)

Epitaxial growth of Co(0 0 0 1)hcp/Fe(1 1 0)bcc magnetic bi-layer films on SrTiO3(1 1 1) substrates

International Nuclear Information System (INIS)

Ohtake, Mitsuru; Shikada, Kouhei; Kirino, Fumiyoshi; Futamoto, Masaaki

2008-01-01

Co(0 0 0 1) hcp /Fe(1 1 0) bcc epitaxial magnetic bi-layer films were successfully prepared on SrTiO 3 (1 1 1) substrates. The crystallographic properties of Co/Fe epitaxial magnetic bi-layer films were investigated. Fe(1 1 0) bcc soft magnetic layer grew epitaxially on SrTiO 3 (1 1 1) substrate with two type variants, Nishiyama-Wasserman and Kurdjumov-Sachs relationships. An hcp-Co single-crystal layer is obtained on Ru(0 0 0 1) hcp interlayer, while hcp-Co layer formed on Au(1 1 1) fcc or Ag(1 1 1) fcc interlayer is strained and may involve fcc-Co phase. It has been shown possible to prepare Co/Fe epitaxial magnetic bi-layer films which can be usable for patterned media application

Metastable cosmic strings in realistic models

International Nuclear Information System (INIS)

Holman, R.

1992-01-01

The stability of the electroweak Z-string is investigated at high temperatures. The results show that, while finite temperature corrections can improve the stability of the Z-string, their effect is not strong enough to stabilize the Z-string in the standard electroweak model. Consequently, the Z-string will be unstable even under the conditions present during the electroweak phase transition. Phenomenologically viable models based on the gauge group SU(2) L x SU(2) R x U(1) B-L are then considered, and it is shown that metastable strings exist and are stable to small perturbations for a large region of the parameter space for these models. It is also shown that these strings are superconducting with bosonic charge carriers. The string superconductivity may be able to stabilize segments and loops against dynamical contraction. Possible implications of these strings for cosmology are discussed

Stable, metastable and unstable solutions of a spin-1 Ising system based on the free energy surfaces

Science.gov (United States)

Keskİin, Mustafa; Özgan, Şükrü

1990-04-01

Stable, metastable and unstable solutions of a spin-1 Ising model with bilinear and biquadratic interactions are found by using the free energy surfaces. The free energy expression is obtained in the lowest approximation of the cluster variation method. All these solutions are shown in the two-dimensional phase space, especially the unstable solutions which in some cases are difficult to illustrate in the two-dimensional phase space, found by Keskin et al. recently.

Phase mapping of iron-based rapidly quenched alloys using precession electron diffraction

International Nuclear Information System (INIS)

Svec, P.; Janotova, I.; Hosko, J.; Matko, I.; Janickovic, D.; Svec, P. Sr.; Kepaptsoglou, D. M.

2013-01-01

The present contribution is focused on application of PED and phase/orientation mapping of nanocrystals of bcc-Fe formed during the first crystallization stage of amorphous Fe-Co-Si-B ribbon. Using precession electron diffraction and phase/orientation mapping the formation of primary crystalline phase, bcc-Fe, from amorphous Fe-Co-Si-B has been analyzed. Important information about mutual orientation of the phase in individual submicron grains as well as against the sample surface has been obtained. This information contributes to the understanding of micromechanisms controlling crystallization from amorphous rapidly quenched structure and of the structure of the original amorphous state. The presented technique due to its high spatial resolution, speed and information content provided complements well classical techniques, especially in nanocrystalline materials. (authors)

Solubility of hydrogen and deuterium in bcc-uranium-titanium alloys

International Nuclear Information System (INIS)

Powell, G.L.; Kirkpatrick, J.R.

1996-01-01

For the bcc-U-Ti alloy system, H and D solubility measurements have been made on 12 alloy specimens ranging in composition from pure U to pure Ti and temperature range bounded by 900 K to 1,500 K. The results are described by a model within a standard error of 3%

High Cycle Fatigue of Metastable Austenitic Stainless Steels

OpenAIRE

Fargas Ribas, Gemma; Zapata Dederle, Ana Cristina; Anglada Gomila, Marcos Juan; Mateo García, Antonio Manuel

2009-01-01

Metastable austenitic stainless steels are currently used in applications where severe forming operations are required, such as automotive bodies, due to its excellent ductility. They are also gaining interest for its combination of high strength and formability after forming. The biggest disadvantage is the difficulty to predict the mechanical response, which depends heavily on the amount of martensite formed. The martensitic transformation in metastable stainless steels can b...

Simulation of He embrittlement at grain boundaries in bcc transition metals

Energy Technology Data Exchange (ETDEWEB)

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

2015-10-15

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

Simulation of He embrittlement at grain boundaries in bcc transition metals

International Nuclear Information System (INIS)

Suzudo, Tomoaki; Yamaguchi, Masatake

2015-01-01

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

Effects of additive Pd on the structures and electrochemical hydrogen storage properties of Mg{sub 67}Co{sub 33}-based composites or alloys with BCC phase

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yao; Zhuang, Xiangyang [School of Materials Science and Engineering, Southeast University, Nanjing 211189 (China); Zhu, Yunfeng [College of Materials Science and Engineering, Nanjing Tech University, 5 Xinmofan Road, Nanjing 210009 (China); Zhan, Leyu [School of Materials Science and Engineering, Southeast University, Nanjing 211189 (China); Pu, Zhenggan [College of Materials Science and Engineering, Nanjing Tech University, 5 Xinmofan Road, Nanjing 210009 (China); Wan, Neng [SEU-FEI Nano Pico Center, Key Laboratory of MEMS of Ministry of Education, School of Electronics Science and Engineering, Southeast University, Nanjing 210096 (China); Li, Liquan [College of Materials Science and Engineering, Nanjing Tech University, 5 Xinmofan Road, Nanjing 210009 (China)

2015-02-15

Highlights: • Additive Pd in Mg{sub 67}Co{sub 33} benefits to form a ternary BCC alloy. • Introducing 5.0 at.% Pd in Mg{sub 67}Co{sub 33} lifts the initial discharge capacity from 10 mAh/g to maximum 530 mAh/g. • Exchange current density was increased due to the homogeneously dispersed Pd. • Additive Pd slightly enhances the hydrogen diffusion coefficient of Mg-Co-Pd composites or alloys. - Abstract: Mg{sub 67}Co{sub 33} and Mg{sub 67}Co{sub 33}-Pd composites/alloys prepared by ball milling for 120 h possess nano-crystalline with body-centered cubic (BCC) structure, which was verified by high resolution transmission electron microscopy (HRTEM) and selected area electron diffraction (SAED) analyses. The introduced 5.0 at.% Pd significantly lifts the initial discharge capacity from 10 mAh g{sup -1} of Mg{sub 67}Co{sub 33} to maximum 530 mAh g{sup -1}. Pd also drives the Mg{sub 67}Co{sub 33}-Pd composite forming a full BCC alloy during ball milling. The distribution of Pd gradually becomes homogeneous with the augmentation of the ball milling time according to the analyses by scanning electron microscopy-energy dispersive spectrometer (SEM-EDS). Exchange current density increased with the milling time and can be ascribed to the homogeneously dispersion of Pd over the surface. The introduced Pd also enhances the hydrogen diffusion coefficient of the Mg{sub 67}Co{sub 33}-Pd composites/alloys.

Nature of the interfaces between the constituent phases in the high entropy alloy CoCrCuFeNiAl

Energy Technology Data Exchange (ETDEWEB)

Welk, Brian A.; Williams, Robert E.A.; Viswanathan, Gopal B. [Center for the Accelerated Maturation of Materials, Department of Materials Science and Engineering, The Ohio State University, 1305 Kinnear Road, Columbus, OH 43212 (United States); Gibson, Mark A. [CSIRO, Private Bag 33, Clayton, Victoria 3169 (Australia); Liaw, Peter K. [Department of Materials Science and Engineering, The University of Tennessee, 414 Ferris Hall, 1508 Middle Drive, Knoxville, TN 37996 (United States); Fraser, Hamish L., E-mail: fraser.3@osu.edu [Center for the Accelerated Maturation of Materials, Department of Materials Science and Engineering, The Ohio State University, 1305 Kinnear Road, Columbus, OH 43212 (United States)

2013-11-15

The interfaces between the phase separated regions in the dendritic grains of laser-deposited samples of the high entropy alloy CoCrCuFeNiAl have been studied using aberration-corrected analytical (scanning) transmission electron microscopy ((S)TEM). The compositional variations have been determined using energy dispersive x-ray spectroscopy (EDS) in (S)TEM. It was found that between B2, consisting mainly of Al, Ni, Co, and Fe, and disordered bcc phase, consisting mainly of Cr and Fe, there is a transition region, approximately 1.5 nm in width, over which the chemical composition changes from the B2 to that of the bcc phase. The crystal structure of this interfacial region is also B2, but with very different sublattice occupancy than that of the adjacent B2 compound. The structural aspects of the interface between the ordered B2 phase and the disordered bcc phase have been characterized using high angle annular dark-field (HAADF) imaging in STEM. It has been determined that the interfaces are essentially coherent, with the lattice parameters of the two B2 regions and the disordered bcc phase being more or less the same, the uncertainty arising from possible relaxations from the proximity of the surfaces of the thin foils used in imaging of the microstructures. Direct observations show that there is a planar continuity between all three constituent phases. - Highlights: • In the dendritic grains, there are two dominant phases, one with the ordered B2 structure, and the other disordered bcc. • From the intensity ratios in HAADF, the B2 phase appears to have a stoichiometry of the form Al(Ni, Co, and Fe). • Energy dispersive x-ray spectroscopy reveals the presence of an ordered interface transition region between the two phases. • Nanodiffraction in the Titan shows that the interface region is also ordered with the B2 crystal structure based on C.

Long-term oxidization and phase transition of InN nanotextures

Directory of Open Access Journals (Sweden)

Dražic Goran

2011-01-01

Full Text Available Abstract The long-term (6 months oxidization of hcp-InN (wurtzite, InN-w nanostructures (crystalline/amorphous synthesized on Si [100] substrates is analyzed. The densely packed layers of InN-w nanostructures (5-40 nm are shown to be oxidized by atmospheric oxygen via the formation of an intermediate amorphous In-O x -N y (indium oxynitride phase to a final bi-phase hcp-InN/bcc-In2O3 nanotexture. High-resolution transmission electron microscopy, energy-dispersive X-ray spectroscopy, electron energy loss spectroscopy and selected area electron diffraction are used to identify amorphous In-O x -N y oxynitride phase. When the oxidized area exceeds the critical size of 5 nm, the amorphous In-O x -N y phase eventually undergoes phase transition via a slow chemical reaction of atomic oxygen with the indium atoms, forming a single bcc In2O3 phase.

Atom diffraction with a 'natural' metastable atom nozzle beam

International Nuclear Information System (INIS)

Karam, J-C; Wipf, N; Grucker, J; Perales, F; Boustimi, M; Vassilev, G; Bocvarski, V; Mainos, C; Baudon, J; Robert, J

2005-01-01

The resonant metastability-exchange process is used to obtain a metastable atom beam with intrinsic properties close to those of a ground-state atom nozzle beam (small angular aperture, narrow velocity distribution). The estimated effective source diameter (15 μm) is small enough to provide at a distance of 597 mm a transverse coherence radius of about 873 nm for argon, 1236 nm for neon and 1660 nm for helium. It is demonstrated both by experiment and numerical calculations with He*, Ne* and Ar* metastable atoms, that this beam gives rise to diffraction effects on the transmitted angular pattern of a silicon-nitride nano-slit grating (period 100 nm). Observed patterns are in good agreement with previous measurements with He* and Ne* metastable atoms. For argon, a calculation taking into account the angular aperture of the beam (0.35 mrad) and the effect of the van der Waals interaction-the van der Waals constant C 3 1.83 +0.1 -0.15 au being derived from spectroscopic data-leads to a good agreement with experiment

Tumor ocular metastásico Metastatic ocular tumor

Directory of Open Access Journals (Sweden)

Martha G Domínguez Expósito

2004-06-01

Full Text Available El carcinoma metastásico del ojo es considerado la neoplasia maligna que más frecuente se encuentra de forma intraocular. Solo cerca del 10 % de las personas que tienen una o más lesiones metastásicas intraoculares son detectadas clínicamente antes de la muerte. A menudo, el carcinoma metastásico ocular es diagnosticado por el oftalmólogo ante la presencia de síntomas oculares. Las lesiones están localizadas con preferencia en coroides. Nos motivo a realizar la presentación de este caso la presencia de lesiones intraoculares múltiples tumorales metastásicos en un paciente cuyo síntoma de presentación fue la disminución de la agudeza visualThe eye metastatic carcinoma is considered the most frequently found intraocular malignant neoplasia. Only 10 % of the persons with one or more metastatic intraocular injuries are clinically detected before death. The metastatic ocular carcinoma is often diagnosed by the ophthalmologist in the presence of ocular symptoms. The injuries are preferably located in the choroid. The appearance of multiple metastatic intraaocular tumoral injuries in a patient whose chief complaint was the reduction of visual acuity motivated us to presente this case

Metastability of the (φiφi)32 model at finite temperature and density

International Nuclear Information System (INIS)

Ananos, G.N.J.; Malbouisson, A.P.C.; Svaiter, N.F.

1996-11-01

Using concurrently the dimensional and analytic regularization methods we applied the Gross-Neveu model at finite temperature and density (chemical potential) in a D-dimensional spacetime. The renormalized effective potential is presented at the one-loop approximation. In the case of non-zero chemical potential we show that the effective potential acquires an imaginary part, which means that the system becomes metastable, indicating the possibility of a first phase transition. (author)

Formation and microstructure of Al{sub 2}O{sub 3}-YAG eutectic ceramics by phase transformation from metastable system to equilibrium system

Energy Technology Data Exchange (ETDEWEB)

Nagira, Tomoya; Yasuda, Hideyuki; Yoshiya, Masato [Department of Adaptive Machine Systems, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871 (Japan)], E-mail: nagira@ams.eng.osaka-u.ac.jp

2009-05-01

Unidirectionally solidified Al{sub 2}O{sub 3}-YAG(Y{sub 3}Al{sub 5}O{sub 12}: yttrium-aluminum-garnet) eutectic ceramic composites have been recognized as encouraging heat-resistance materials because of the superior mechanical properties at high temperatures. In addition to the excellent mechanical properties at high temperatures, some interesting solidification phenomena have been reported in the Al{sub 2}O{sub 3}-Y{sub 2}O{sub 3} system. The Al{sub 2}O{sub 3}-YAG equilibrium eutectic at 2099 K and the Al{sub 2}O{sub 3}-YAP metastable eutectic at 1975 K exist in the Al{sub 2}O{sub 3}-Y{sub 2}O{sub 3} system. The heating the metastable eutectic up to temperatures above the metastable eutectic temperature produced the undercooled melt. Solidification in the equilibrium path accompanied the melting of the metastable eutectic. The solidification process using undercooled melt resulted in the fine and uniform eutectic structure. In this study, the effect of the initial Al{sub 2}O{sub 3}-YAP particles size on the undercooled melt formation was examined. The Al{sub 2}O{sub 3}-YAP particles with diameters more than several {mu}m resulted in the transformation through the undercooled melt. EBSD analysis showed that the domains of Al{sub 2}O{sub 3} grains with same crystallographic orientation were observed and that their domain size depended on the Al{sub 2}O{sub 3}-YAP particles size. On the other hand, for the Al{sub 2}O{sub 3}-YAP particles with a diameter of 500 nm, the each Al{sub 2}O{sub 3} grain with diameter of about 1 {mu}m had the different crystallographic orientations, which suggested that the transformation from metastable eutectic to equilibrium eutectic occurred in the solid state. The increase in the Al{sub 2}O{sub 3}-YAP free surface area suppressed the undercooled melt formation.

Energetic Metastable Oxygen and Nitrogen Atoms in the Terrestrial Atmosphere

Science.gov (United States)

Kharchenko, Vasili; Dalgarno, A.

2005-01-01

This report summarizes our research performed under NASA Grant NAG5-11857. The three-year grant have been supported by the Geospace Sciences SR&T program. We have investigated the energetic metastable oxygen and nitrogen atoms in the terrestrial stratosphere, mesosphere and thermosphere. Hot atoms in the atmosphere are produced by solar radiation, the solar wind and various ionic reactions. Nascent hot atoms arise in ground and excited electronic states, and their translational energies are larger by two - three orders of magnitude than the thermal energies of the ambient gas. The relaxation kinetics of hot atoms determines the rate of atmospheric heating, the intensities of aeronomic reactions, and the rate of atom escape from the planet. Modeling of the non-Maxwellian energy distributions of metastable oxygen and nitrogen atoms have been focused on the determination of their impact on the energetics and chemistry of the terrestrial atmosphere between 25 and 250 km . At this altitudes, we have calculated the energy distribution functions of metastable O and N atoms and computed non-equilibrium rates of important aeronomic reactions, such as destruction of the water molecules by O(1D) atoms and production of highly excited nitric oxide molecules. In the upper atmosphere, the metastable O(lD) and N(2D) play important role in formation of the upward atomic fluxes. We have computed the upward fluxes of the metastable and ground state oxygen atoms in the upper atmosphere above 250 km. The accurate distributions of the metastable atoms have been evaluated for the day and night-time conditions.

Experiments on state selection and Penning ionisation with fast metastable rare gas atoms

International Nuclear Information System (INIS)

Kroon, J.P.C.

1985-01-01

This thesis describes experiments with metastable He/Ne atoms. The experiments are performed in a crossed beam machine. Two different sources are used for the production of metastable atoms: a source for the production of metastable atoms in the thermal energy range and a hollow cathode arc for the production of metastable atoms in the superthermal energy range (1-7 eV). The progress made in the use of the hollow cathode arc is described as well as the experimental set-up. The rare gas energy-level diagram is characterized by two metastable levels. By optical pumping it is possible to select a single metastable level, both for He and Ne. For the case of He this is done by a recently built He quenchlamp which selectively quenches the metastable 2 1 S level population. In the thermal energy range the quenching is complete; in the superthermal energy range the 2 1 S level population is only partly quenched. For the optical pumping of Ne* atoms a cw dye laser is used. New experiments have been started on the measurement, in a crossed beam machine, of the fluorescence caused by inelastic collisions where metastable atoms are involved. The He* + Ne system is used as a pilot study for these experiments. The He-Ne laser is based on this collision system. (Auth.)

Investigation of metastable immiscibility in nuclear-waste-glasses. I-III

International Nuclear Information System (INIS)

Egnell, J.; Larsen, J.G.; Moeller, L.; Roed, G.

1981-12-01

Metastable liquid-liquid separation in glasses can often cause significant changes in physical and chemical properties of the original homogeneous glass. In some technical borosilicate glasses this phenomenon is used to change the chemical durability of the glass. For potential nuclear-waste-glasses the slow cooling through the temperature range 550 0 C - 700 0 C may lead to such a liquid-liquid phase separation. In order to investigate the susceptibility of phase separation of nuclear-waste-glasses, two KBS model glasses, ABS-39 and ABS-41, were investigated. Two of the subsequent reports are concerned with this problem. The third report also takes into consideration the effects of MoO 3 on the immiscibility gap. The maximum amount of MoO 3 that can be dissolved in ABS-39 and ABS 41 is also determined. (Auth.)

Metastable enhancement of C+ and O+ capture reactions

International Nuclear Information System (INIS)

Thomas, E.W.; Moran, T.F.

1990-09-01

Single electron capture by 10- to 500-eV singly charged C and O ions traversing targets of H 2 and H was studied with emphasis on comparing cross sections for metastable species with those for the ground state. For an H 2 target cross sections are of the order 10 Angstrom and 20 to 30 times larger than for ground state species. Electron impact ion sources typically produce 5 to 30% of their output in the metastable state. Previous published work has largely ignored (or failed to detect) the presence of metastables and is incorrect by as much as an order of magnitude. Discrepancies between data sets have been resolved, and a reliable data set is provided for energies from 10 to 10 5 eV. Similar experiments for an atomic H target are underway. It is proposed to extend the program to similar studies with multiply charged projectile species

On the hardenability of Nb-modified metastable beta Ti-5553 alloy

Energy Technology Data Exchange (ETDEWEB)

Campo, K.N.; Andrade, D.R.; Opini, V.C.; Mello, M.G.; Lopes, E.S.N.; Caram, R., E-mail: caram@fem.unicamp.br

2016-05-15

Among the commercially available titanium alloys, the metastable β Ti-5553 alloy (Ti–5Al–5V–5Mo–3Cr–0.5Fe wt.%) is an object of great interest because it is employed in aerospace structural applications, primarily in the replacement of steel components. One of the primary advantages of this alloy is its high hardenability, which allows it to retain the β phase at room temperature, even at low cooling rates, thereby allowing the thermoprocessing of thick parts. The aim of this investigation was to evaluate the effect of the replacement of V with Nb on the hardenability of Ti-5553. Based on the molybdenum equivalent criterion, the Nb-modified Ti-5553 alloy was designed to present 12 wt.% of Nb instead of 5 wt.% of V. Samples of both alloys were prepared by melting them in an arc furnace under an inert atmosphere, heat-treated at high temperatures for 12 h and plastic deformed using swage forging. Finally, these samples were solution heat-treated at temperatures above the β-transus followed by cooling at different rates using water quenching, furnace cooling and a modified Jominy end quench test. Characterization was performed by measuring Vickers hardness, X-ray diffraction, and light optical, scanning electron and transmission electron microscopy. The results obtained indicate that metastable β phase can be retained when the cooling rate is higher than 21 °C/s for both alloys. At lower cooling rates, α phase precipitation was observed, but it appeared to be less evident in the Nb-modified Ti-5553, suggesting that the replacement of V with Nb increased the hardenability of the alloy. - Highlights: • Hardenability of Ti alloys are assessed using a modified Jominy end quench test. • Ti-5553 and Nb-modified Ti-5553 are subjected to continuous cooling experiments. • β phase decomposition kinetics is reduced by replacing V with Nb in Ti-5553. • Nb-modified Ti-5553 features improved hardenability. • Replacement of V with Nb causes the �

Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire

International Nuclear Information System (INIS)

Sutrakar, Vijay Kumar; Roy Mahapatra, D.

2011-01-01

A novel size dependent FCC (face-centered-cubic) → HCP (hexagonally-closed-pack) phase transformation and stability of an initial FCC zirconium nanowire are studied. FCC zirconium nanowires with cross-sectional dimensions 20 Å, in which surface stresses are not enough to drive the phase transformation, show meta-stability. In such a case, an external kinetic energy in the form of thermal heating is required to overcome the energy barrier and achieve FCC → HCP phase transformation. The FCC-HCP transition pathway is also studied using Nudged Elastic Band (NEB) method, to further confirm the size dependent stability/metastability of Zr nanowires. We also show size dependent critical temperature, which is required for complete phase transformation of a metastable-FCC nanowire.

Refractory metal particles in refractory inclusions in the Allende meteorite

International Nuclear Information System (INIS)

Fuchs, L.H.; Blander, M.

1980-01-01

An examination of refractory metal particles in five calcium-aluminum-rich inclusions in the Allende meteorite indicates a complex variety of compositions and large departures from equilibrium. These particles appear to have been primordial condensates which were isolated from the nebula and from each other at different times by cocondensing oxides. Selective diffusion and/or oxidation of the more oxidizable metals (Mo, W, Fe and Ni), phase segregations into different alloy phases (fcc, bcc, hcp and perhaps ordered phases) and the formation of metastable condensates appears to have been involved in the modification of these materials to their present state. Only a small fraction of our observations cannot be reconciled with this picture because of a lack of knowledge of some of the phase equilibria which might have bee involved

Extended Neural Metastability in an Embodied Model of Sensorimotor Coupling

Directory of Open Access Journals (Sweden)

Miguel Aguilera

2016-09-01

Full Text Available The hypothesis that brain organization is based on mechanisms of metastable synchronization in neural assemblies has been popularized during the last decades of neuroscientific research. Nevertheless, the role of body and environment for understanding the functioning of metastable assemblies is frequently dismissed. The main goal of this paper is to investigate the contribution of sensorimotor coupling to neural and behavioural metastability using a minimal computational model of plastic neural ensembles embedded in a robotic agent in a behavioural preference task. Our hypothesis is that, under some conditions, the metastability of the system is not restricted to the brain but extends to the system composed by the interaction of brain, body and environment. We test this idea, comparing an agent in continuous interaction with its environment in a task demanding behavioural flexibility with an equivalent model from the point of view of 'internalist neuroscience'. A statistical characterization of our model and tools from information theory allows us to show how (1 the bidirectional coupling between agent and environment brings the system closer to a regime of criticality and triggers the emergence of additional metastable states which are not found in the brain in isolation but extended to the whole system of sensorimotor interaction, (2 the synaptic plasticity of the agent is fundamental to sustain open structures in the neural controller of the agent flexibly engaging and disengaging different behavioural patterns that sustain sensorimotor metastable states, and (3 these extended metastable states emerge when the agent generates an asymmetrical circular loop of causal interaction with its environment, in which the agent responds to variability of the environment at fast timescales while acting over the environment at slow timescales, suggesting the constitution of the agent as an autonomous entity actively modulating its sensorimotor coupling

Extended Neural Metastability in an Embodied Model of Sensorimotor Coupling.

Science.gov (United States)

Aguilera, Miguel; Bedia, Manuel G; Barandiaran, Xabier E

2016-01-01

The hypothesis that brain organization is based on mechanisms of metastable synchronization in neural assemblies has been popularized during the last decades of neuroscientific research. Nevertheless, the role of body and environment for understanding the functioning of metastable assemblies is frequently dismissed. The main goal of this paper is to investigate the contribution of sensorimotor coupling to neural and behavioral metastability using a minimal computational model of plastic neural ensembles embedded in a robotic agent in a behavioral preference task. Our hypothesis is that, under some conditions, the metastability of the system is not restricted to the brain but extends to the system composed by the interaction of brain, body and environment. We test this idea, comparing an agent in continuous interaction with its environment in a task demanding behavioral flexibility with an equivalent model from the point of view of "internalist neuroscience." A statistical characterization of our model and tools from information theory allow us to show how (1) the bidirectional coupling between agent and environment brings the system closer to a regime of criticality and triggers the emergence of additional metastable states which are not found in the brain in isolation but extended to the whole system of sensorimotor interaction, (2) the synaptic plasticity of the agent is fundamental to sustain open structures in the neural controller of the agent flexibly engaging and disengaging different behavioral patterns that sustain sensorimotor metastable states, and (3) these extended metastable states emerge when the agent generates an asymmetrical circular loop of causal interaction with its environment, in which the agent responds to variability of the environment at fast timescales while acting over the environment at slow timescales, suggesting the constitution of the agent as an autonomous entity actively modulating its sensorimotor coupling with the world. We

Excitation into 3p55p levels from the metastable levels of Ar

International Nuclear Information System (INIS)

Jung, R. O.; Boffard, John B.; Anderson, L. W.; Lin, Chun C.

2007-01-01

Measurements of cross sections for electron-impact excitation out of the J=0 and J=2 3p 5 4s metastable levels of argon into nine of the ten levels of the 3p 5 5p manifold are presented in the energy range from threshold to 10 eV. A mixed target of atoms in both metastable levels was created by a hollow cathode discharge. Laser quenching was used to depopulate either one of the metastable levels, allowing separate measurements of the cross sections from each of the two metastable levels. Unlike the metastable excitation cross sections into 3p 5 4p levels, the cross sections into the 3p 5 5p levels are not found to be proportional to optical oscillator strengths

Density-functional theory for fluid-solid and solid-solid phase transitions.

Science.gov (United States)

Bharadwaj, Atul S; Singh, Yashwant

2017-03-01

We develop a theory to describe solid-solid phase transitions. The density functional formalism of classical statistical mechanics is used to find an exact expression for the difference in the grand thermodynamic potentials of the two coexisting phases. The expression involves both the symmetry conserving and the symmetry broken parts of the direct pair correlation function. The theory is used to calculate phase diagram of systems of soft spheres interacting via inverse power potentials u(r)=ε(σ/r)^{n}, where parameter n measures softness of the potential. We find that for 1/nfcc) structure while for 1/n≥0.154 the body-centred-cubic (bcc) structure is preferred. The bcc structure transforms into the fcc structure upon increasing the density. The calculated phase diagram is in good agreement with the one found from molecular simulations.

Neutron diffraction study of phase relationship of Ti-C-H system

International Nuclear Information System (INIS)

Khidirov, I.; Mukhtarova, N.N.; Mirzaev, B.B.; Serikbaev, B.T.; Zaginaichenko, S.Yu.; Schur, D.V.; Pishuk, V.K.; Kuzmenko, L.V.; Garbuz, V.V.; Nuzhda, S.V.; Pishuk, O.V.

2006-01-01

temperature the sintering process is very active. Later on, the step increasing of temperature was carried out till 1000 deg. C with a step of 100 deg. C. The briquettes were exposed during 24 h at each temperature. With increasing temperature up to 800-1000 deg. C the pressured powder became well sintered and hydrogen emission from the sample was prevented. The final product was prepared after the annealing at 1000 deg. C followed by quenching in water. Compound of the samples was controlled by chemical analysis and compound of the single-phase samples also was controlled by minimizing the divergence factors of structure determination using neutron diffraction patterns. It is established that at hardening from 1000 deg. C in the samples with low concentration of C and H the solid solution of C and H in BCC β-Ti (with impurity of FCC- TiC x H y -phase) is formed. This metastable phase is stable enough at the room temperature. It is shown that at carbon concentration of 0.30 ≤ x ≤ 0.50 and y ≥ x in Ti-C-H system the ordered hexagonal close-packed (HCP) structure is stabilized, and at y x H y compounds have the ordered HCP structure corresponding to formula Ti 2 C 1-z H 2-z . The crystal structure of the phase is described within the framework of space group, where metal atoms are strongly displaced along c axis (Z Me =0.234±0.001) with respect to their ideal positions (z id =1/4). Step annealing of the single-phase solid solutions at temperatures of 700-600-500 deg. C during 24 h leads to decay of the samples, having concentration C/Ti≤0.43, the hydride phases being separated. Hence, the ordered solid solution Ti 2 C 1-x H 2-y is stable at concentrations 1.00≥C/Ti>0.43 (near carbon stoichiometry Ti 2 C), but it is metastable at concentrations 0.30≤C/T≤0.43. Compound TiC x H y at concentrations 0.45≤x≤0.55 and y< x can have both disordered (sp. gr. Fm3m) and ordered FCC-structure (sp. gr. Fd3m) depending on temperature. At temperatures lower than 600 deg. C

Texture evolution in thin-sheets on AISI 301 metastable stainless steel under dynamic loading

Energy Technology Data Exchange (ETDEWEB)

Kim, K.Y. [Posco Steels, Pohan, South Korea (Korea, Republic of); Kozaczek, K. [Oak Ridge National Lab., TN (United States); Kulkarni, S.M. [TRW Vehicle Safety Systems, Mesa, AZ (United States); Bastias, P.C.; Hahn, G.T. [Vanderbilt Univ., Nashville, TN (United States)

1995-05-08

The evolution of texture in thin sheets of metastable austenitic stainless steel AISI 301 is affected by external conditions such as loading rate and temperature, by inhomogeneous deformation phenomena such as twinning and shear band formation, and by the concurent strain induced phase transformation of the retained austenitc ({gamma}) into martensite ({alpha}). The present paper describes texture measurements on different gauges of AISI 301 prior and after uniaxial stretching under different conditions.

Classification of knotted tori in 2-metastable dimension

KAUST Repository

Cencelj, Matija

2012-11-30

This paper is devoted to the classical Knotting Problem: for a given manifold N and number m describe the set of isotopy classes of embeddings N → Sm. We study the specific case of knotted tori, that is, the embeddings Sp × Sq → Sm. The classification of knotted tori up to isotopy in the metastable dimension range m > p + 3 2 q + 2, p 6 q, was given by Haefliger, Zeeman and A. Skopenkov. We consider the dimensions below the metastable range and give an explicit criterion for the finiteness of this set of isotopy classes in the 2-metastable dimension: Theorem. Assume that p+ 4 3 q +2 < mp+ 3 2 q +2 and m > 2p+q +2. Then the set of isotopy classes of smooth embeddings Sp × Sq → Sm is infinite if and only if either q + 1 or p + q + 1 is divisible by 4. © 2012 RAS(DoM) and LMS.

Classification of knotted tori in 2-metastable dimension

KAUST Repository

Cencelj, Matija; Repovš, Dušan; Skopenkov, Mikhail

2012-01-01

This paper is devoted to the classical Knotting Problem: for a given manifold N and number m describe the set of isotopy classes of embeddings N → Sm. We study the specific case of knotted tori, that is, the embeddings Sp × Sq → Sm. The classification of knotted tori up to isotopy in the metastable dimension range m > p + 3 2 q + 2, p 6 q, was given by Haefliger, Zeeman and A. Skopenkov. We consider the dimensions below the metastable range and give an explicit criterion for the finiteness of this set of isotopy classes in the 2-metastable dimension: Theorem. Assume that p+ 4 3 q +2 < mp+ 3 2 q +2 and m > 2p+q +2. Then the set of isotopy classes of smooth embeddings Sp × Sq → Sm is infinite if and only if either q + 1 or p + q + 1 is divisible by 4. © 2012 RAS(DoM) and LMS.

Formation, structure and magnetism of the metastable defect fluorite phases AVO3.5+x (A=In, Sc)

International Nuclear Information System (INIS)

Shafi, Shahid P.; Lundgren, Rylan J.; Cranswick, Lachlan M.D.; Bieringer, Mario

2007-01-01

We report the preparation and stability of ScVO 3.5+x and the novel phase InVO 3.5+x . AVO 3.5+x (A=Sc, In) defect fluorite structures are formed as metastable intermediates during the topotactic oxidation of AVO 3 bixbyites. The oxidation pathway has been studied in detail by means of thermogravimetric/differential thermal analysis and in-situ powder X-ray diffraction. The oxidation of the bixbyite phase follows a topotactic pathway at temperatures between 300 and 400 deg. C in air/carbon dioxide. The range of accessible oxygen stoichiometries for the AVO 3.5+x structures following this pathway are 0.00≤x≤0.22. Rietveld refinements against powder X-ray and neutron data revealed that InVO 3.54 and ScVO 3.70 crystallize in the defect fluorite structure in space group Fm-3 m (227) with a=4.9863(5) and 4.9697(3)A, respectively with A 3+ /V 4+ disorder on the (4a) cation site. Powder neutron diffraction experiments indicate clustering of oxide defects in all samples. Bulk magnetic measurements showed the presence of V 4+ and the absence of magnetic ordering at low temperatures. Powder neutron diffraction experiments confirmed the absence of a long range ordered magnetic ground state. - Graphical abstract: Topotactic oxidation of AVO 3 bixbyite to AVO 3.5 defect fluorite structure followed by in-situ powder X-ray diffraction. The upper structural diagram shows a six coordinated (A/V)-O 6 fragment in bixbyite, the lower structure illustrates the same seven-fold coordinated (A/V)-O 7 cubic environment in the defect fluorite structure

Effects of PEO-PPO diblock impurities on the cubic structure of aqueous PEO-PPO-PEO pluronics micelles: fcc and bcc ordered structures in F127

DEFF Research Database (Denmark)

Mortensen, Kell; Pedersen, Walther Batsberg; Hvidt, S.

2008-01-01

We report on structural properties of PEO-PPO-PEO type of triblock block copolymers (Pluronics F127) with special emphasis on the effect of diblock PEO-PPO impurities on the ordered gel phase. Commercial F127 polymers contain as received roughly 20% PEO-PPO diblock and 80% PEO-PPO-PEO triblock...... copolymers. Aqueous solutions of F127 copolymers used as received form fee ordered micellar structure. Copolymers depleted with respect to the diblock impurity, resulting in a pure PEO-PPO-PEO triblock copolymer system, form bcc ordered micelles within the major parts of the gel phase. However, close...

Microstructure evolution in TRIP-aided seamless steel tube during T-shape hydroforming process

Energy Technology Data Exchange (ETDEWEB)

Liu, Jiyuan [State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110004, Liaoning Provence (China); Zhang, Zicheng, E-mail: zhangzicheng2004@126.com [School of Mechanical Engineering and Automation, Northeastern University, Shenyang 110004, Liaoning Provence (China); Manabe, Ken-ichi [Department of Mechanical Engineering, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji-shi, Tokyo 192-0397 (Japan); Li, Yanmei [State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110004, Liaoning Provence (China); Misra, R.D.K. [Center for Structural and Functional Materials, University of Louisiana at Lafayette, 44130 Lafayette, LA 70504-4130 (United States)

2014-08-15

Transformation-induced plasticity aided seamless steel tube comprising of ferrite, bainite, and metastable austenite was processed through forging, piercing, cold-drawing, and two-stage heat treatment. T-shape hydroforming is a classic forming method for experimental research and practical production. The current work studied austenite-to-martensite transformation and microcrack initiation and propagation of the tube during T-shape hydroforming using electron backscattering diffraction, scanning electron microscopy, and transmission electron microscopy. The strain distribution in the bcc-phase and fcc-phase was studied by evaluating changes in the average local misorientation. Compared to the compressive stress, metastable austenite with similar strain surrounding or inside the grains transformed easier under tensile loading conditions. The inclusions were responsible for microcrack initiation. The propagation of the cracks is hindered by martensite/austenite constituent due to transformation induced plasticity effect. The volume fraction of untransformed retained austenite decreased with increase in strain implying transformation-induced plasticity effect. - Highlights: • Hydroformed tubes processed via TRIP concept • EBSD provided estimate of micro local strain. • Retained austenite hinders propagation of microcracks.

Bond orientational ordering in a metastable supercooled liquid: a shadow of crystallization and liquid–liquid transition

International Nuclear Information System (INIS)

Tanaka, Hajime

2010-01-01

It is widely believed that a liquid state can be characterized by a single order parameter, density, and that a transition from a liquid to solid can be described by density ordering (translational ordering). For example, this type of theory has had great success in describing the phase behaviour of hard spheres. However, there are some features that cannot be captured by such theories. For example, hard spheres crystallize into either hcp or fcc structures, without a tendency of bcc ordering which is expected by the Alexander–McTague theory based on the Landau-type free energy of the density order parameter. We also found hcp-like bond orientational ordering in a metastable supercooled liquid, which promotes nucleation of hcp crystals. Furthermore, theories based on the single order parameter cannot explain water-like thermodynamic and kinetic anomalies of a liquid and liquid–liquid transition in a single-component liquid. Based on these facts, we argue that we need an additional order parameter to describe a liquid state. It is bond orientational order, which is induced by dense packing in hard spheres or by directional bonding in molecular and atomic liquids. Bond orientational order is intrinsically of local nature, unlike translational order which is of global nature. This feature plays a unique role in crystallization and quasicrystal formation. We also reveal that bond orientational ordering is a cause of dynamic heterogeneity near a glass transition and is linked to slow dynamics. In relation to this, we note that, for describing the structuring of a highly disordered liquid, we need a structural signature of low configurational entropy, which is more general than bond orientational order. Finally, the water-like anomaly and liquid–liquid transition can be explained by bond orientational ordering due to hydrogen or covalent bonding and its cooperativity, respectively. So we argue that bond orientational ordering is a key to the physical understanding

Stark--Zeeman effect of metastable hydrogen molecules

International Nuclear Information System (INIS)

Kagann, R.H.

1975-01-01

The Stark effect of the N = 1 rotational level of orthohydrogen and the N = 2 rotational level of parahydrogen in the metastable c 3 PI/sub u/ electronic state has been measured using the molecular beam magnetic resonance method. The Stark effect of the metastable state is 10,000 times larger than that of the ground electronic state. The Stark effect of parahydrogen was found to be weakly dependent on static magnetic field strength, whereas the Stark effect of orthohydrogen was found to be more strongly dependent on the magnetic field strength. The Stark effect of orthohydrogen has been calculated using second-order perturbation theory with a pure Stark effect perturbation. The magnetic field dependence of the Stark effect was calculated using third-order perturbation theory with a mixed Stark--Zeeman effect double perturbation. A comparison of the experimental and theoretical values of α/sub perpendicular/ provides information on the electronic transition moment connecting the c 3 PI/sub u/ state to the a 3 Σ + /sub g/ state. The transition moment is needed to calculate the radiative lifetimes of the various vibrational levels of the c 3 PI/sub u/ state. The transition moment also enters the calculation of the quenching of this metastable state by an external electric field. There is a disagreement between theoretical predictions and the results of an experiment on the electric field quenching of the metastables. A test of the electronic transition moment may help shed light on this question. The experimental determination of the values of the transition moments allows one to test theory by comparing these values to those obtained by calculations employing ab initio wavefunctions

Multilevel control of the metastable states in a manganite film

Science.gov (United States)

Jin, Feng; Feng, Qiyuan; Guo, Zhuang; Lan, Da; Chen, Binbin; Xu, Haoran; Wang, Ze; Wang, Lingfei; Gao, Guanyin; Chen, Feng; Lu, Qingyou; Wu, Wenbin

2017-06-01

For high density memory applications, the dynamic switching between multilevel resistance states per cell is highly desirable, and for oxide-based memory devices, the multistate operation has been actively explored. We have previously shown that for La2/3Ca1/3MnO3 films, the antiferromagnetic charge-ordered-insulator (COI) phase can be induced via the anisotropic epitaxial strain, and it competes with the doping-determined ferromagnetic-metal (FMM) ground state in a wide temperature range. Here, we show that for the phase competitions, in various magnetic fields and/or thermal cycling, the reappearance of the COI phase and thus the resistance and magnetization can be manipulated and quantified in a multilevel manner at lower temperatures. Furthermore, by using a high-field magnetic force microscope, we image the COI/FMM domain structures in accordance with the transport measurements, and find that the evolving domains or the phase fraction ratios do underline the metastability of the reappeared COI droplets, possibly protected by the energy barriers due to accommodation strain. These results may add new insights into the design and fabrication of future multilevel memory cells.

Cross sections of electron excitation out of metastable helium levels with a fast metastable target product produced via charge exchange

International Nuclear Information System (INIS)

Lagus, M.E.; Boffard, J.B.; Anderson, L.W.; Lin, C.C.

1996-01-01

Absolute direct cross sections for electron excitation out of the 2 3 S level and into the 3 3 D, 4 3 D, and 3 3 S levels of the helium atom from threshold to 500 eV and into the 3 3 P level over a more limited energy range have been measured using a fast metastable atomic beam target. We produce the metastable atoms via near-resonant charge exchange between a 1.6-keV He + ion beam and Cs vapor. Because this reaction is highly nonresonant with the ground state of helium, the charge-transfer process yields a primarily metastable beam. We use a thermal detector which we calibrate with ions to measure absolutely the neutral beam flux. The atomic beam is crossed by an electron beam, and we collect the resulting fluorescence at right angles to both the electron and atomic beams. We obtain the cross sections for excitation out of the 2 3 S level into the various excited levels by monitoring the emission out of the excited level of interest. copyright 1996 The American Physical Society

Proton dynamics and the phase diagram of dense water ice.

Science.gov (United States)

Hernandez, J-A; Caracas, R

2018-06-07

All the different phases of water ice between 2 GPa and several megabars are based on a single body-centered cubic sub-lattice of oxygen atoms. They differ only by the behavior of the hydrogen atoms. In this study, we investigate the dynamics of the H atoms at high pressures and temperatures in water ice from first-principles molecular dynamics simulations. We provide a detailed analysis of the O-H⋯O bonding dynamics over the entire stability domain of the body-centered cubic (bcc) water ices and compute transport properties and vibrational density-of-states. We report the first ab initio evidence for a plastic phase of water and we propose a coherent phase diagram for bcc water ices compatible with the two groups of melting curves and with the multiple anomalies reported in ice VII around 15 GPa.

Martensitic phase transitions

International Nuclear Information System (INIS)

Petry, W.; Neuhaus, J.

1996-01-01

Many elements transform from a high temperature bcc phase to a more dense packed temperature phase. The great majority of these transitions are of 1st order, displacive and reconstructive. The lattice potentials which govern these martensitic transitions can be probed by inelastic neutron scattering, thereby answering fundamental questions like : Will the transition be announced by dynamical or static fluctuations? What are the trajectories for the displacements needed for the transformation? Does the vibrational entropy stabilize the high temperature phase? Are the unusual transport properties in these materials related to their ability to transform? (author) 17 figs., 1 tab., 46 refs

Martensitic phase transitions

Energy Technology Data Exchange (ETDEWEB)

Petry, W; Neuhaus, J [Techn. Universitaet Muenchen, Physik Department E13, Munich (Germany)

1996-11-01

Many elements transform from a high temperature bcc phase to a more dense packed temperature phase. The great majority of these transitions are of 1st order, displacive and reconstructive. The lattice potentials which govern these martensitic transitions can be probed by inelastic neutron scattering, thereby answering fundamental questions like : Will the transition be announced by dynamical or static fluctuations? What are the trajectories for the displacements needed for the transformation? Does the vibrational entropy stabilize the high temperature phase? Are the unusual transport properties in these materials related to their ability to transform? (author) 17 figs., 1 tab., 46 refs.

Sequences by Metastable Attractors: Interweaving Dynamical Systems and Experimental Data

Directory of Open Access Journals (Sweden)

Axel Hutt

2017-05-01

Full Text Available Metastable attractors and heteroclinic orbits are present in the dynamics of various complex systems. Although their occurrence is well-known, their identification and modeling is a challenging task. The present work reviews briefly the literature and proposes a novel combination of their identification in experimental data and their modeling by dynamical systems. This combination applies recurrence structure analysis permitting the derivation of an optimal symbolic representation of metastable states and their dynamical transitions. To derive heteroclinic sequences of metastable attractors in various experimental conditions, the work introduces a Hausdorff clustering algorithm for symbolic dynamics. The application to brain signals (event-related potentials utilizing neural field models illustrates the methodology.

Metastable and stable magnetic phases in as-cast and annealed Pr80Fe15(B1-xCx)5 alloys (0.0≤x≤1.0)

International Nuclear Information System (INIS)

Sanchez Llamazares, J.L.; Lopez, G.; Fidler, J.

1998-01-01

In as-cast Pr 80 Fe 15 (B 1-x C x ) 5 , samples metastable A 1 (T c =225 C) was the predominant magnetic phase in the whole composition range, with intrinsic properties that were not affected with increasing C content. Up to x=0.75 this phase coexists with an additional minor magnetic phase having T c =263 C which has been labelled by us to as A 3 . Upon annealing at 600 C A 1 dissolves and the following stable phases were observed: (a) Pr 2 Fe 14 B and A 3 for 0.0≤x≤0.75, and; (b) an unknown stable phase D 1 with coercivity around 2.1 kOe and Curie temperature of 230 C for x=1.0. D 1 is the predominant phase for annealing times less than 8 h while for 8 and 16 h annealing an additional phase with T c =17 C appears. The latter has been tentatively identified as Pr 2 Fe 17 . SEM and X-ray microanalysis studies were performed on Pr 80 Fe 15 C 5 samples in the as-cast state and after 16 h of annealing. The as-cast sample shows large Pr-rich grains immersed in a fine eutectic microstructure consisting of Pr and Fe. In annealed samples, both large square or polygonal grains and a needle-like phase are formed. The latter is believed to be D 1 . (orig.)

Decay of atomic metastable states in a plasma

International Nuclear Information System (INIS)

Kleiman, E.B.

1985-01-01

This paper discusses the influence of polarization plasma effects on the lifetime of metastable atomic levels. It is shown that plasma effects can also be important in the case when the distance between the metastable level and the closest emitting level exceeds the Langmuir frequency. The lifetime of the 2S level of a hydrogen atom in a rarefied plasma connected with the action of a longitudinal fluctuation field on the atom is estimated. It is found that this mechanism can determine the lifetime of the 2S level in a rarefied cosmic plasma

Synthesis and characterization of metastable, 20 nm-sized Pna2{sub 1}-LiCoPO{sub 4} nanospheres

Energy Technology Data Exchange (ETDEWEB)

Ludwig, Jennifer [Technical University of Munich, Department of Chemistry, Synthesis and Characterization of Innovative Materials, Lichtenbergstr. 4, 85747 Garching (Germany); Nordlund, Dennis [Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, 2575 Sand Hill Rd, Menlo Park, CA 94025 (United States); Doeff, Marca M. [Lawrence Berkeley National Laboratory, Environmental Energy Technologies Division, 1 Cyclotron Rd, Berkeley, CA 94720 (United States); Nilges, Tom, E-mail: tom.nilges@lrz.tum.de [Technical University of Munich, Department of Chemistry, Synthesis and Characterization of Innovative Materials, Lichtenbergstr. 4, 85747 Garching (Germany)

2017-04-15

The majority of research activities on LiCoPO{sub 4} are focused on the phospho-olivine (space group Pnma), which is a promising high-voltage cathode material for Li-ion batteries. In contrast, comparably little is known about its metastable Pna2{sub 1} modification. Herein, we present a comprehensive study on the structure–property relationships of 15–20 nm Pna2{sub 1}-LiCoPO{sub 4} nanospheres prepared by a simple microwave-assisted solvothermal process. Unlike previous reports, the results indicate that the compound is non-stoichiometric and shows cation-mixing with Co ions on the Li sites, which provides an explanation for the poor electrochemical performance. Co L{sub 2,3}-edge X-ray absorption spectroscopic data confirm the local tetrahedral symmetry of Co{sup 2+}. Comprehensive studies on the thermal stability using thermogravimetric analysis, differential scanning calorimetry, and in situ powder X-ray diffraction show an exothermic phase transition to olivine Pnma-LiCoPO{sub 4} at 527 °C. The influence of the atmosphere and the particle size on the thermal stability is also investigated. - Graphical abstract: Blue nano-sized Pna2{sub 1}-LiCoPO{sub 4,} featuring tetrahedrally-coordinated Co{sup 2+}, was synthesized in a rapid one-step microwave-assisted solvothermal process. The phase relation between this metastable and the stable polymorph was analyzed and electrochemical properties are discussed. - Highlights: • Preparation of uniform 15–20 nm nanospheres of metastable Pna2{sub 1}-LiCoPO{sub 4} polymorph. • Structure redetermination shows cation-mixing (Co blocking Li sites). • In situ investigation of phase transformation to olivine Pnma-LiCoPO{sub 4} at 527 °C. • Pna2{sub 1}-LiCoPO{sub 4} reemerges as a stable high-temperature phase above 800 °C. • X-ray absorption spectroscopy confirms local tetrahedral symmetry (T{sub d} Co{sup 2+}).

Anomalous evolution of Ar metastable density with electron density in high density Ar discharge

International Nuclear Information System (INIS)

Park, Min; Chang, Hong-Young; You, Shin-Jae; Kim, Jung-Hyung; Shin, Yong-Hyeon

2011-01-01

Recently, an anomalous evolution of argon metastable density with plasma discharge power (electron density) was reported [A. M. Daltrini, S. A. Moshkalev, T. J. Morgan, R. B. Piejak, and W. G. Graham, Appl. Phys. Lett. 92, 061504 (2008)]. Although the importance of the metastable atom and its density has been reported in a lot of literature, however, a basic physics behind the anomalous evolution of metastable density has not been clearly understood yet. In this study, we investigated a simple global model to elucidate the underlying physics of the anomalous evolution of argon metastable density with the electron density. On the basis of the proposed simple model, we reproduced the anomalous evolution of the metastable density and disclosed the detailed physics for the anomalous result. Drastic changes of dominant mechanisms for the population and depopulation processes of Ar metastable atoms with electron density, which take place even in relatively low electron density regime, is the clue to understand the result.

Phase Transformation of Adefovir Dipivoxil/Succinic Acid Cocrystals Regulated by Polymeric Additives

Directory of Open Access Journals (Sweden)

Sungyup Jung

2013-12-01

Full Text Available The polymorphic phase transformation in the cocrystallization of adefovir dipivoxil (AD and succinic acid (SUC was investigated. Inspired by biological and biomimetic crystallization, polymeric additives were utilized to control the phase transformation. With addition of poly(acrylic acid, the metastable phase newly identified through the analysis of X-ray diffraction was clearly isolated from the previously reported stable form. Without additives, mixed phases were obtained even at the early stage of cocrystallization. Also, infrared spectroscopy analysis verified the alteration of the hydrogen bonding that was mainly responsible for the cocrystal formation between AD and SUC. The hydrogen bonding in the metastable phase was relatively stronger than that in the stable form, which indicated the locally strong AD/SUC coupling in the initial stage of cocrystallization followed by the overall stabilization during the phase transformation. The stronger hydrogen bonding could be responsible for the faster nucleation of the initially observed metastable phase. The present study demonstrated that the polymeric additives could function as effective regulators for the polymorph-selective cocrystallization.

Effect of annealing on metastable shallow acceptors in Mg-doped GaN layers grown on GaN substrates

OpenAIRE

Pozina, Galia; Hemmingsson, Carl; Paskov, Plamen P.; Bergman, Peder; Monemar, Bo; Kawashima, T.; Amano, H.; Akasaki, I.; Usui, A.

2008-01-01

Mg-doped GaN layers grown by metal-organic vapor phase epitaxy on GaN substrates produced by the halide vapor phase technique demonstrate metastability of the near-band-gap photoluminescence (PL). The acceptor bound exciton (ABE) line possibly related to the C acceptor vanishes in as-grown samples within a few minutes under UV laser illumination. Annealing activates the more stable Mg acceptors and passivates C acceptors. Consequently, only the ABE line related to Mg is dominant in PL spectra...

Populations and lifetimes in the $v=n-l-1=2$ and 3 metastable cascades of $\\overline{p} He^{+}$ measured by pulsed and continuous antiproton beams

CERN Document Server

Hori, Masaki; Widmann, E; Yamazaki, T; Hayano, R S; Ishikawa, T; Torie, H A; Von Egidy, T; Hartmann, F; Ketzer, B; Maierl, C; Pohl, R; Kumakura, M; Morita, N; Horváth, D; Sugai, I

2004-01-01

Using the laser spectroscopy, the time evolution of the state population in the v equivalent n-l=2 and 3 metastable cascades of antiprotonic helium atoms were studied. The effects of the collision between antiprotonic helium and the ordinary helium atoms on the atomic cascade were also analyzed. The measurements were done using the pulsed and continuous types of antiproton beams supplied by the Low Energy Antiproton Ring. The studies revealed five phases in the life history of the metastable antiprotonic helium. (Edited abstract) 71 Refs.

Hirsutane Sesquiterpenes from Cultures of the Basidiomycete Marasmiellus sp. BCC 22389

Directory of Open Access Journals (Sweden)

Masahiko Isaka

2016-08-01

Full Text Available Abstract Two new hirsutane sesquiterpenes, marasmiellins A (1 and B (2, were isolated from cultures of the basidiomycete Marasmiellus sp. BCC 22389. The structures were elucidated on the basis of NMR spectroscopic and mass spectrometry data. The absolute configuration of marasmiellin B was determined by application of the modified Mosher’s method. Graphical Abstract

Comprehensive Deformation Analysis of a Newly Designed Ni-Free Duplex Stainless Steel with Enhanced Plasticity by Optimizing Austenite Stability

DEFF Research Database (Denmark)

Moallemi, Mohammad; Zarei-Hanzaki, Abbas; Eskandari, Mostafa

2017-01-01

A new metastable Ni-free duplex stainless steel has been designed with superior plasticity by optimizing austenite stability using thermodynamic calculations of stacking fault energy and with reference to literature findings. Several characterization methods comprising optical microscopy, magnetic......, including an ultimate tensile strength of ~900 MPa and elongation to fracture of ~94 pct due to the synergistic effects of transformation-induced plasticity and twinning-induced plasticity. The deformation mechanism of austenite is complex and includes deformation banding, strain-induced martensite...... formation, and deformation-induced twinning, while the ferrite phase mainly deforms by dislocation slip. Texture analysis indicates that the Copper and Rotated Brass textures in austenite (FCC phase) and {001}〈110〉 texture in ferrite and martensite (BCC phases) are the main active components during...

Omega phase in materials

International Nuclear Information System (INIS)

Sikka, S.K.; Vohra, Y.K.; Chidambaram, R.

1982-01-01

The subject is reviewed under the headings: introduction; occurrence and some systematics of omega phase; crystallography; physical properties; kinetics of formation, synthesis and metastability of omega phase; electronic structure of omega phase; electronic basis for omega phase stability; omega phase formation under combined thermal and pressure treatment in alloys; transformation mechanisms and models for diffuse omega phase; conclusion. The following elements of nuclear interest (or their alloys) are included: Zr, Hf, Nb, V, Mo. (U.K.)

Phase separation and structure formation in gadolinium based liquid and glassy metallic alloys

International Nuclear Information System (INIS)

Han, Junhee

2014-01-01

In this PhD research the liquid-liquid phase separation phenomena in Gd-based alloys was investigated in terms of phase equilibria, microstructure formation upon quenching the melt and corresponding magnetic properties of phase-separated metallic glasses. The phase diagrams of the binary subsystems Gd-Zr and Gd-Ti were experimentally reassessed. Especially the phase equilibria with the liquid phase could be determined directly by combining in situ high energy synchrotron X-ray diffraction with electrostatic levitation of the melt. The Gd-Zr system is of eutectic type with a metastable miscibility gap. The eutectic composition at 18 ± 2 at.% Zr, the liquidus line and the coexistence of bcc-Zr and bcc-Gd at elevated temperature could be determined. The Gd-Ti system is a monotectic system. The experimental observations in this work led to improved new Gd-Zr and Gd-Ti phase diagrams. The phase equilibria of the ternary Gd-Ti-Co system were analyzed for two alloy compositions. The XRD patterns for molten Gd 35 Ti 35 Co 30 gave direct evidence for the coexistence of two liquid phases formed by liquid-liquid phase separation. The first experimental and thermodynamic assessment of the ternary Gd-Ti-Co system revealed that the stable miscibility gap of binary Gd-Ti extends into the ternary Gd-Ti-Co system (up to about 30 at.% Co). New phase-separated metallic glasses were synthesized in Gd-TM-Co-Al (TM = Hf, Ti or Zr) alloys. The microstructure was characterized in terms of composition and cooling rate dependence of phase separation. Due to large positive enthalpy of mixing between Gd on the one side and Hf, Ti or Zr on the other side, the alloys undergo liquid-liquid phase separation during rapid quenching the melt. The parameters determining the microstructure development during phase separation are the thermodynamic properties of the liquid phase, kinetic parameters and quenching conditions. By controlling these parameters and conditions the microstructure can be

Study of the high-pressure helium phase diagram using molecular dynamics

International Nuclear Information System (INIS)

Koci, L; Ahuja, R; Belonoshko, A B; Johansson, B

2007-01-01

The rich occurrence of helium and hydrogen in space makes their properties highly interesting. By means of molecular dynamics (MD), we have examined two interatomic potentials for 4 He. Both potentials are demonstrated to reproduce high-pressure solid and liquid equation of state (EOS) data. The EOS, solid-solid transitions and melting at high pressures (P) were studied using a two-phase method. The Buckingham potential shows a good agreement with theoretical and experimental EOS, but does not reproduce experimental melting data. The Aziz potential shows a perfect match with theoretical melting data. We conclude that there is a stable body-centred-cubic (bcc) phase for 4 He at temperatures (T) above 340 K and pressures above 22 GPa for the Buckingham potential, whereas no bcc phase is found for the Aziz potential in the applied PT range

Metastable α-AgVO3 microrods as peroxidase mimetics for colorimetric determination of H2O2.

Science.gov (United States)

Wang, Yi; Zhang, Dun; Wang, Jin

2017-12-01

Single phase metastable α-AgVO 3 microrods with high crystallinity, tetragonal rod-like microstructure, uniform particle size distribution, and good dispersion were synthesized by direct coprecipitation at room temperature. They are shown to be viable peroxidase mimics that catalyze the oxidation of 3,3',5,5'-tetramethylbenzidine in the presence of H 2 O 2 . Kinetic analysis indicated typical Michaelis-Menten catalytic behavior. The findings were used to design a colorimetric assay for H 2 O 2 , best measured at 652 nm. The method has a linear response in the 60 to 200 μM H 2 O 2 concentration range, with a 2 μM detection limit. Benefitting from the chemical stability of the microrods, the method is well reproducible. It also is easily performed and highly specific. Graphic abstract Single phase metastable α-AgVO 3 microrods with high crystallinity, tetragonal rod-like microstructure, uniform particle size distribution, and good dispersion can efficiently catalyze the oxidation reaction of peroxidase substrate 3,3',5,5'-tetramethylbenzidine (TMB) in the presence of H 2 O 2 to produce a blue color change.

Stepwise transformation behavior of the strain-induced martensitic transformation in a metastable stainless steel

International Nuclear Information System (INIS)

Hedstroem, Peter; Lienert, Ulrich; Almer, Jon; Oden, Magnus

2007-01-01

In situ high-energy X-ray diffraction during tensile loading has been used to investigate the evolution of lattice strains and the accompanying strain-induced martensitic transformation in cold-rolled sheets of a metastable stainless steel. At high applied strains the transformation to α-martensite occurs in stepwise bursts. These stepwise transformation events are correlated with stepwise increased lattice strains and peak broadening in the austenite phase. The stepwise transformation arises from growth of α-martensite embryos by autocatalytic transformation

Phase transition and mechanical properties of tungsten nanomaterials from molecular dynamic simulation

Energy Technology Data Exchange (ETDEWEB)

Chen, L.; Fan, J. L.; Gong, H. R., E-mail: gonghr@csu.edu.cn [Central South University, State Key Laboratory of Powder Metallurgy (China)

2017-03-15

Molecular dynamic simulation is used to systematically find out the effects of the size and shape of nanoparticles on phase transition and mechanical properties of W nanomaterials. It is revealed that the body-centered cubic (BCC) to face-centered cubic (FCC) phase transition could only happen in cubic nanoparticles of W, instead of the shapes of sphere, octahedron, and rhombic dodecahedron, and that the critical number to trigger the phase transition is 5374 atoms. Simulation also shows that the FCC nanocrystalline W should be prevented due to its much lower tensile strength than its BCC counterpart and that the octahedral and rhombic dodecahedral nanoparticles of W, rather than the cubic nanoparticles, should be preferred in terms of phase transition and mechanical properties. The derived results are discussed extensively through comparing with available observations in the literature to provide a deep understanding of W nanomaterials.

Phase diagrams from ab-initio calculations: Re-W and Fe-B

Energy Technology Data Exchange (ETDEWEB)

Hammerschmidt, Thomas; Bialon, Arthur; Palumbo, Mauro; Fries, Suzana G.; Drautz, Ralf [ICAMS, Ruhr-Universitaet Bochum (Germany)

2011-07-01

The CALPHAD (CaLculation of Phase Diagrams) method relies on Gibbs energy databases and is of limited predictive power in cases where only limited experimental data is available for constructing the Gibbs energy databases. This is problematic for, e.g., the calculation of the phase transformation kinetics within phase field simulations that not only require the thermodynamic equilibrium data but also information on metastable phases. Such information is difficult to obtain directly from experiment but ab-initio calculations may supplement experimental databases as they comprise metastable phases and arbitrary chemical compositions. We present simulations for two prototypical systems: Re-W and Fe-B. For both systems we calculate the heat of formation for an extensive set of structures using ab-initio calculations and employ the total energies in CALPHAD in order to determine the corresponding phase diagrams. We account for the configurational entropy within the Bragg-Williams approximation and neglect the phenomenological excess-term that is commonly used in CALPHAD as well as the contribution of phonons and electronic excitations to the free energy. According to our calculations the complex intermetallic phases in Re-W are stabilized by the configurational entropy. For Fe-B, we calculate metastable and stable phase diagrams including recently predicted new stable phases.

Effect of shot peening on metastable austenitic stainless steels

Energy Technology Data Exchange (ETDEWEB)

Fargas, G., E-mail: gemma.fargas@upc.edu [CIEFMA - Departament de Ciència dels Materials i Enginyeria Metallúrgica, Universitat Politècnica de Catalunya, 08028 Barcelona (Spain); CRnE, Centre de Recerca en Nanoenginyeria, Universitat Politècnica de Catalunya, 08028 Barcelona (Spain); Roa, J.J.; Mateo, A. [CIEFMA - Departament de Ciència dels Materials i Enginyeria Metallúrgica, Universitat Politècnica de Catalunya, 08028 Barcelona (Spain); CRnE, Centre de Recerca en Nanoenginyeria, Universitat Politècnica de Catalunya, 08028 Barcelona (Spain)

2015-08-12

In this work, shot peening was performed in a metastable austenitic stainless steel EN 1.4318 (AISI 301LN) in order to evaluate its effect on austenite to martensite phase transformation and also the influence on the fatigue limit. Two different steel conditions were considered: annealed, i.e., with a fully austenitic microstructure, and cold rolled, consisting of a mixture of austenite and martensite. X-ray diffraction, electron back-scattered diffraction and focus ion beam, as well as nanoindentation techniques, were used to elucidate deformation mechanisms activated during shot peening and correlate with fatigue response. Results pointed out that extensive plastic deformation and phase transformation developed in annealed specimens as a consequence of shot peening. However, the increase of roughness and the generation of microcracks led to a limited fatigue limit improvement. In contrast, shot peened cold rolled specimens exhibited enhanced fatigue limit. In the latter case, the main factor that determined the influence on the fatigue response was the distance from the injector, followed successively by the exit speed of the shots and the coverage factor.

Phase transformations in the B2 phase of Co-rich Co-Al binary alloys

International Nuclear Information System (INIS)

Niitsu, K.; Omori, T.; Nagasako, M.; Oikawa, K.; Kainuma, R.; Ishida, K.

2011-01-01

Research highlights: → Bainitic transformation and a martensite-like structure from B2-CoAl were observed depending on quenching rate. → The phase separation into the metastable A2 + B2 structure was found in the as-quenched B2-CoAl. → The two-phase structure of A2 and B2 was found to show some coercive force after aging under a magnetic field. - Abstract: Phase transformations in the β (B2) phase of Co-21 and -23 at.% Al alloys were examined using transmission electron microscopy, energy dispersive X-ray spectroscopy and differential scanning calorimetry. The microstructures obtained from as-quenched specimens were found to be strongly affected by the quenching condition. While relatively thick sheet-specimens with a lower quenching rate showed bainitic plate precipitates with a fcc structure, a martensite-like structure was observed by optical microscopy in relatively thin specimens with a higher quenching rate. Regardless of the quenching condition, a spinodal-like microstructure composed of A2 and B2 phases was also detected and the A2 phase changed to a metastable hcp phase during further aging.

Large strain cyclic behavior of metastable austenic stainless steel

International Nuclear Information System (INIS)

Geijselaers, H.J.M.; Hilkhuijsen, P.; Bor, T.C.; Boogaard, A.H. van den

2015-01-01

Metastable austenitic stainless steel will transform to martensite when subjected to mechanical working. In this research an austenitic stainless steel has been subjected to large amplitude strain paths containing a strain reversal. During the tests, apart from the stress and the strain also magnetic induction was measured. From the in situ magnetic induction measurements an estimate of the stress partitioning among the phases is determined. When the strain path reversal is applied at low strains, a classical Bauschinger effect is observed. When the strain reversal is applied at higher strains, a higher flow stress is measured after the reversal compared to the flow stress before reversal. Also a stagnation of the transformation is observed, meaning that a higher strain as well as a higher stress than before the strain path change is required to restart the transformation after reversal. The observed behavior can be explained by a model in which for the martensitic transformation a stress induced transformation model is used. The constitutive behavior of both the austenite phase and the martensite is described by a Chaboche model to account for the Bauschinger effect. Mean-field homogenization of the material behavior of the individual phases is employed to obtain a constitutive behavior of the two-phase composite. The overall applied stress, the stress in the martensite phase and the observed transformation behavior during cyclic shear are very well reproduced by the model simulations

Large strain cyclic behavior of metastable austenic stainless steel

Energy Technology Data Exchange (ETDEWEB)

Geijselaers, H.J.M., E-mail: h.j.m.geijselaers@utwente.nl; Hilkhuijsen, P.; Bor, T.C.; Boogaard, A.H. van den

2015-04-17

Metastable austenitic stainless steel will transform to martensite when subjected to mechanical working. In this research an austenitic stainless steel has been subjected to large amplitude strain paths containing a strain reversal. During the tests, apart from the stress and the strain also magnetic induction was measured. From the in situ magnetic induction measurements an estimate of the stress partitioning among the phases is determined. When the strain path reversal is applied at low strains, a classical Bauschinger effect is observed. When the strain reversal is applied at higher strains, a higher flow stress is measured after the reversal compared to the flow stress before reversal. Also a stagnation of the transformation is observed, meaning that a higher strain as well as a higher stress than before the strain path change is required to restart the transformation after reversal. The observed behavior can be explained by a model in which for the martensitic transformation a stress induced transformation model is used. The constitutive behavior of both the austenite phase and the martensite is described by a Chaboche model to account for the Bauschinger effect. Mean-field homogenization of the material behavior of the individual phases is employed to obtain a constitutive behavior of the two-phase composite. The overall applied stress, the stress in the martensite phase and the observed transformation behavior during cyclic shear are very well reproduced by the model simulations.

Metastable modular metastructures for on-demand reconfiguration of band structures and nonreciprocal wave propagation

Science.gov (United States)

Wu, Z.; Zheng, Y.; Wang, K. W.

2018-02-01

We present an approach to achieve adaptable band structures and nonreciprocal wave propagation by exploring and exploiting the concept of metastable modular metastructures. Through studying the dynamics of wave propagation in a chain composed of finite metastable modules, we provide experimental and analytical results on nonreciprocal wave propagation and unveil the underlying mechanisms that facilitate such unidirectional energy transmission. In addition, we demonstrate that via transitioning among the numerous metastable states, the proposed metastructure is endowed with a large number of bandgap reconfiguration possibilities. As a result, we illustrate that unprecedented adaptable nonreciprocal wave propagation can be realized using the metastable modular metastructure. Overall, this research elucidates the rich dynamics attainable through the combinations of periodicity, nonlinearity, spatial asymmetry, and metastability and creates a class of adaptive structural and material systems capable of realizing tunable bandgaps and nonreciprocal wave transmissions.

Modified thermogravimetric apparatus to measure magnetic susceptibility on-line during annealing of metastable ferromagnetic materials

International Nuclear Information System (INIS)

Luciani, G.; Constantini, A.; Branda, F.; Ausanio, G.; Hison, C.; Iannotti, V.; Luponio, C.; Lanotte, L.

2004-01-01

The insertion of proper coils to generate a magnetic field, with controlled gradient, in a standard thermogravimetric apparatus is shown to be a valid solution to measure on-line, upon heat treatment, the magnetic susceptibility in ribbon shaped samples of a metastable ferromagnetic material. The method is very useful to individuate the annealing conditions that optimise soft or hard magnetic properties without using separate apparatuses for heat treatment, control of the structural phase transition and characterization of magnetic susceptibility

Phase diagram of power law and Lennard-Jones systems: Crystal phases

International Nuclear Information System (INIS)

Travesset, Alex

2014-01-01

An extensive characterization of the low temperature phase diagram of particles interacting with power law or Lennard-Jones potentials is provided from Lattice Dynamical Theory. For power law systems, only two lattice structures are stable for certain values of the exponent (or softness) (A15, body centered cube (bcc)) and two more (face centered cubic (fcc), hexagonal close packed (hcp)) are always stable. Among them, only the fcc and bcc are equilibrium states. For Lennard-Jones systems, the equilibrium states are either hcp or fcc, with a coexistence curve in pressure and temperature that shows reentrant behavior. The hcp solid never coexists with the liquid. In all cases analyzed, for both power law and Lennard-Jones potentials, the fcc crystal has higher entropy than the hcp. The role of anharmonic terms is thoroughly analyzed and a general thermodynamic integration to account for them is proposed

Observation of a New High-Pressure Solid Phase in Dynamically Compressed Aluminum

Science.gov (United States)

Polsin, D. N.

2017-10-01

Aluminum is ideal for testing theoretical first-principles calculations because of the relative simplicity of its atomic structure. Density functional theory (DFT) calculations predict that Al transforms from an ambient-pressure, face-centered-cubic (fcc) crystal to the hexagonal close-packed (hcp) and body-centered-cubic (bcc) structures as it is compressed. Laser-driven experiments performed at the University of Rochester's Laboratory for Laser Energetics and the National Ignition Facility (NIF) ramp compressed Al samples to pressures up to 540 GPa without melting. Nanosecond in-situ x-ray diffraction was used to directly measure the crystal structure at pressures where the solid-solid phase transformations of Al are predicted to occur. Laser velocimetry provided the pressure in the Al. Our results show clear evidence of the fcc-hcp and hpc-bcc transformations at 216 +/- 9 GPa and 321 +/- 12 GPa, respectively. This is the first experimental in-situ observation of the bcc phase in compressed Al and a confirmation of the fcc-hcp transition previously observed under static compression at 217 GPa. The observations indicate these solid-solid phase transitions occur on the order of tens of nanoseconds time scales. In the fcc-hcp transition we find the original texture of the sample is preserved; however, the hcp-bcc transition diminishes that texture producing a structure that is more polycrystalline. The importance of this dynamic is discussed. The NIF results are the first demonstration of x-ray diffraction measurements at two different pressures in a single laser shot. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

Bcc and Fcc transition metals and alloys: a central role for the Jahn-Teller effect in explaining their ideal and distorted structures.

Science.gov (United States)

Lee, Stephen; Hoffmann, Roald

2002-05-01

Transition metal elements, alloys, and intermetallic compounds often adopt the body centered cubic (bcc) and face centered cubic (fcc) structures. By comparing quantitative density functional with qualitative tight-binding calculations, we analyze the electronic factors which make the bcc and fcc structures energetically favorable. To do so, we develop a tight-binding function, DeltaE(star), a function that measures the energetic effects of transferring electrons within wave vector stars. This function allows one to connect distortions in solids to the Jahn-Teller effect in molecules and to provide an orbital perspective on structure determining deformations in alloys. We illustrate its use by considering first a two-dimensional square net. We then turn to three-dimensional fcc and bcc structures, and distortions of these. Using DeltaE(star), we rationalize the differences in energy of these structures. We are able to deduce which orbitals are responsible for instabilities in seven to nine valence electron per atom (e(-)/a) bcc systems and five and six e(-)/a fcc structures. Finally we demonstrate that these results account for the bcc and fcc type structures found in both the elements and binary intermetallic compounds of group 4 through 9 transition metal atoms. The outline of a theory of metal structure deformations based on loss of point group operation rather than translational symmetry is presented.

Disorder trapping by rapidly moving phase interface in an undercooled liquid

Science.gov (United States)

Galenko, Peter; Danilov, Denis; Nizovtseva, Irina; Reuther, Klemens; Rettenmayr, Markus

2017-08-01

Non-equilibrium phenomena such as the disappearance of solute drag, the origin of solute trapping and evolution of disorder trapping occur during fast transformations with originating metastable phases [D.M. Herlach, P.K. Galenko, D. Holland-Moritz, Metastable solids from undrercooled melts (Elsevier, Amsterdam, 2007)]. In the present work, a theoretical investigation of disorder trapping by a rapidly moving phase interface is presented. Using a model of fast phase transformations, a system of governing equations for the diffusion of atoms, and the evolution of both long-range order parameter and phase field variable is formulated. First numerical solutions are carried out for a congruently melting binary alloy system.

Triviality of the ground-state metastate in long-range Ising spin glasses in one dimension

Science.gov (United States)

Read, N.

2018-01-01

We consider the one-dimensional model of a spin glass with independent Gaussian-distributed random interactions, which have mean zero and variance 1/|i -j | 2 σ, between the spins at sites i and j for all i ≠j . It is known that, for σ >1 , there is no phase transition at any nonzero temperature in this model. We prove rigorously that, for σ >3 /2 , any translation-covariant Newman-Stein metastate for the ground states (i.e., the frequencies with which distinct ground states are observed in finite-size samples in the limit of infinite size, for given disorder) is trivial and unique. In other words, for given disorder and asymptotically at large sizes, the same ground state, or its global spin flip, is obtained (almost) always. The proof consists of two parts: One is a theorem (based on one by Newman and Stein for short-range two-dimensional models), valid for all σ >1 , that establishes triviality under a convergence hypothesis on something similar to the energies of domain walls and the other (based on older results for the one-dimensional model) establishes that the hypothesis is true for σ >3 /2 . In addition, we derive heuristic scaling arguments and rigorous exponent inequalities which tend to support the validity of the hypothesis under broader conditions. The constructions of various metastates are extended to all values σ >1 /2 . Triviality of the metastate in bond-diluted power-law models for σ >1 is proved directly.

Behavior of 23S metastable state He atoms in low-temperature recombining plasmas

Science.gov (United States)

Kajita, Shin; Tsujihara, Tadashi; Aramaki, Mitsutoshi; van der Meiden, Hennie; Oshima, Hiroshi; Ohno, Noriyasu; Tanaka, Hirohiko; Yasuhara, Ryo; Akiyama, Tsuyoshi; Fujii, Keisuke; Shikama, Taiichi

2017-07-01

We measured the electron density and temperature using laser Thomson scattering and metastable state (23S) of He atoms by laser absorption spectroscopy in the detached recombining plasmas in the divertor simulator NAGDIS-II. Using the measured electron density and temperature combined with the particle trajectory trace simulation, we discussed the behavior of the metastable state He atoms based on comparisons with the experimental results. It is shown that the metastable state atoms are mainly produced in the peripheral region of the plasma column, where the temperature is lower than the central part, and diffused in the vacuum vessel. It was shown that the 0D model is not valid and the transport of the metastable states is to be taken into account for the population distribution of He atoms in the detached plasmas.

The crystal structure and stability of molybdenum at ultrahigh pressures

International Nuclear Information System (INIS)

Jona, F; Marcus, P M

2005-01-01

Crystal structures and their stabilities for molybdenum under increasing hydrostatic pressures are investigated by first-principles calculations of the Gibbs free energy. Three structures are considered: body-centred cubic (bcc, the ground state at zero pressure), hexagonal close-packed (hcp) and face-centred cubic (fcc). For each structure and each pressure (up to 8 Mbar) the equilibrium states are found from minima of the Gibbs free energy at zero temperature. The stability is tested by calculating the elastic constants and checking whether they satisfy the appropriate stability conditions. The bcc structure is confirmed to be stable at zero pressure and at 6 Mbar. At and above 6.2 M-bar the ground-state structure changes to hcp, which is found to be stable at 7 M-bar. At 7.7 Mbar another transition occurs, and the ground-state structure changes from hcp to fcc. The fcc structure, which is unstable at zero pressure, becomes metastable over the range from 3 to 7.7 M-bar and becomes the ground state at higher pressures (at least up to 8 Mbar). Direct confirmation of these calculated transition pressures with experiment is not now possible, as the maximum static pressure currently reached experimentally is 5.6 Mbar, where Mo is found to be still in the bcc phase

An analytic n-body potential for bcc Iron

Energy Technology Data Exchange (ETDEWEB)

Pontikis, V. [Commissariat a l' Energie Atomique, DRECAM/LSI, CE de Saclay, Building 524, Room 40B, 91191 Gif-sur-Yvette Cedex (France)]. E-mail: Vassilis.Pontikis@cea.fr; Russier, V. [Centre d' Etudes de Chimie Metallurgique, CNRS UPR2801, 94407 Vitry-sur-Seine (France); Wallenius, J. [Royal Institute of Technology, Department of Nuclear and Reactor Physics, Stockholm (Sweden)

2007-02-15

We have developed an analytic n-body phenomenological potential for bcc iron made of two electron-density functionals representing repulsion via the Thomas-Fermi free-electron gas kinetic energy term and attraction via a square root functional similar to the second moment approximation of the tight-binding scheme. Electron-density is given by radial, hydrogen-like orbitals with effective charges taken as adjustable parameters fitted on experimental and ab-initio data. Although the set of adjustable parameters is small, prediction of static and dynamical properties of iron is in excellent agreement with the experiments. Advantages and shortcomings of this model are discussed with reference to published works.

An analytic n-body potential for bcc Iron

International Nuclear Information System (INIS)

Pontikis, V.; Russier, V.; Wallenius, J.

2007-01-01

We have developed an analytic n-body phenomenological potential for bcc iron made of two electron-density functionals representing repulsion via the Thomas-Fermi free-electron gas kinetic energy term and attraction via a square root functional similar to the second moment approximation of the tight-binding scheme. Electron-density is given by radial, hydrogen-like orbitals with effective charges taken as adjustable parameters fitted on experimental and ab-initio data. Although the set of adjustable parameters is small, prediction of static and dynamical properties of iron is in excellent agreement with the experiments. Advantages and shortcomings of this model are discussed with reference to published works

Solid state photochemistry. Subpanel A-2(b): Metastability in hydrogenated amorphous silicon

Energy Technology Data Exchange (ETDEWEB)

Carlson, D. [Solarex Corporation, Newton, PA (United States)

1996-09-01

All device quality amorphous silicon based materials exhibit degradation in electronic properties when exposed to sunlight. The photo-induced defects are associated with Si dangling bonds that are created by the recombination and/or trapping of photogenerated carriers. The defects are metastable and can be annealed out at temperatures of about 150 to 200 degrees Centigrade. The density of metastable defects is larger in films that are contaminated with > 10{sup 19} per cubic cm of impurities such as oxygen, carbon and nitrogen. However, recent experimental results indicate that some metastable defects are still present in films with very low impurity concentrations. The photo-induced defects typically saturate after 100 to 1000 hours of exposure to one sun illumination depending on the deposition conditions. There is also experimental evidence that photo-induced structural changes are occurring in the amorphous silicon based materials and that hydrogen may be playing an important role in both the photo-induced structural changes and in the creation of metastable defects.

Magnetic properties of novel epitaxial films

International Nuclear Information System (INIS)

Bader, S.D.; Moog, E.R.

1986-09-01

The surface magneto-optic Kerr effect (SMOKE) is used to explore the magnetism of ultra-thin Fe Films extending into the monolayer regime. Both bcc α-Fe and fcc γ-Fe single-crystalline, multilayer films are prepared on the bulk-terminated (1 x 1) structures of Au(100) and Cu(100), respectively. The characterizations of epitaxy and growth mode are performed using low energy electron diffraction and Auger electron spectroscopy. Monolayer-range Fe/Au(100) is ferromagnetic with a lower Curie temperature than bulk α-Fe. The controversial γ-Fe/Cu(100) system exhibits a striking, metastable, surface magnetic phase at temperatures above room temperature, but does not exhibit bulk ferromagnetism

Boron doped bcc-W films: Achieving excellent mechanical properties and tribological performance by regulating substrate bias voltage

Science.gov (United States)

Yang, Lina; Zhang, Kan; Zeng, Yi; Wang, Xin; Du, Suxuan; Tao, Chuanying; Ren, Ping; Cui, Xiaoqiang; Wen, Mao

2017-11-01

Boron doped bcc-W (WBx, x = B/W) films were deposited on Si(100) substrates by magnetron co-sputtering pure W and B targets. Our results reveal that when the absolute value of substrate bias voltage (Vb) increases from floating to 240 V, the value of x monotonously decreases from 0.18 to 0.04, accompanied by a phase transition from a mixture of tetragonal γ-W2B and body-centered cubic α-W(B) phase (-Vb ≤ 60 V) to α-W(B) single phase (-Vb > 60 V). Hardness, depending on Vb, increases first and then drops, where the maximum hardness of 30.8 GPa was obtained at -Vb = 60 V and far higher than pure W and W2B theoretical value. In the mixed phase structure, the grain boundaries strengthening, Hall-Petch effect and solid-solution strengthening induced by B dominate the strengthening mechanism. Astonishingly, the film grown at -Vb = 120 V still possesses twice higher hardness than pure W, wherein unexpectedly low (6.7 at.%) B concentration and only the single α-W(B) phase can be identified. In this case, both Hall-Petch effect and solid-solution strengthening work. Besides, low friction coefficient of ∼0.18 can be obtained for the films with α-W(B) phase, which is competitive to that of reported B-rich transition-metal borides, such as TiB2, CrB and CrB2.

Metastable and bistable defects in silicon

International Nuclear Information System (INIS)

Mukashev, Bulat N; Abdullin, Kh A; Gorelkinskii, Yurii V

2000-01-01

Existing data on the properties and structure of metastable and bistable defects in silicon are analyzed. Primary radiation-induced defects (vacancies, self-interstitial atoms, and Frenkel pairs), complexes of oxygen, carbon, hydrogen, and other impurity atoms and defects with negative correlation energy are considered. (reviews of topical problems)

Inflating metastable quark-gluon plasma universe

International Nuclear Information System (INIS)

Jenkovszky, L.L.; Kaempfer, B.; Sysoev, V.M.

1990-01-01

We show within the Friedmann model with the equation of state p(T)=aT 4 -AT that our universe has expanded exponentially when it was in a metastable quark-gluon plasma state. The scale factor during that epoch increased by many orders of magnitude. 13 refs.; 5 figs

Instability of colliding metastable strings

International Nuclear Information System (INIS)

Hiramatsu, Takashi; Kobayashi, Tatsuo; Ookouchi, Yutaka; Kyoto Univ.

2013-04-01

We investigate the collision dynamics of two metastable strings which can be viewed as tube-like domain walls with winding numbers interpolating a false vacuum and a true vacuum. We find that depending on the relative angle and speed of two strings, instability of strings increases and the false vacuum is filled out by rapid expansion of the strings or of a remnant of the collision.

Instability of colliding metastable strings

Energy Technology Data Exchange (ETDEWEB)

Hiramatsu, Takashi [Kyoto Univ. (Japan). Yukawa Inst. for Theoretical Physics; Eto, Minoru [Yamagata Univ. (Japan). Dept. of Physics; Kamada, Kohei [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Kobayashi, Tatsuo [Kyoto Univ. (Japan). Dept. of Physics; Ookouchi, Yutaka [Kyoto Univ. (Japan). Dept. of Physics; Kyoto Univ. (Japan). The Hakubi Center for Advanced Research

2013-04-15

We investigate the collision dynamics of two metastable strings which can be viewed as tube-like domain walls with winding numbers interpolating a false vacuum and a true vacuum. We find that depending on the relative angle and speed of two strings, instability of strings increases and the false vacuum is filled out by rapid expansion of the strings or of a remnant of the collision.

Revealing the hidden structural phases of FeRh

Science.gov (United States)

Kim, Jinwoong; Ramesh, R.; Kioussis, Nicholas

2016-11-01

Ab initio electronic structure calculations reveal that tetragonal distortion has a dramatic effect on the relative stability of the various magnetic structures (C-, A-, G-, A'-AFM, and FM) of FeRh giving rise to a wide range of novel stable/metastable structures and magnetic phase transitions between these states. We predict that the cubic G-AFM structure, which was believed thus far to be the ground state, is metastable and that the tetragonally expanded G-AFM is the stable structure. The low energy barrier separating these states suggests phase coexistence at room temperature. We propose an A'-AFM phase to be the global ground state among all magnetic phases which arises from the strain-induced tuning of the exchange interactions. The results elucidate the underlying mechanism for the recent experimental findings of electric-field control of magnetic phase transition driven via tetragonal strain. The magnetic phase transitions open interesting prospects for exploiting strain engineering for the next-generation memory devices.

Stoichiometrical trends in differential scanning calorimetry measurements on phase-change materials

Energy Technology Data Exchange (ETDEWEB)

Klein, Michael; Linn, Malte; Wuttig, Matthias [I. Physikalisches Institut, RWTH Aachen University, Aachen (Germany)

2009-07-01

Phase-change materials are alloys which can be rapidly switched between two metastable states, the amorphous and the crystalline phase. At the same time they show pronounced contrast in their electrical and optical properties. They are widely used as the functional layer in rewritable optical discs. Prototypes of electrical devices employing phase change materials as non-volatile memory are already entering the market. Here we present calorimetric measurements, mainly on ternary Ge-Sb-Te alloys. Scratched-off thin film samples were heated in a differential scanning calorimeter to measure the transition from as-deposited amorphous to metastable crystalline phase and finally to the stable crystalline phase. The different transition temperatures will be analysed as a function of stoichiometry in order to improve the understanding of their interconnection.

Metastability-exchange optical pumping of 3He for neutron polarizers

International Nuclear Information System (INIS)

Gentile, T.R.; Thompson, A.K.; Snow, W.M.

1995-01-01

Research is underway at NIST and IU to develop neutron polarizers that are based on polarized 3 He. Such polarizers rely on the strong spin dependence of the cross section for neutron capture by polarized 3 He. Two methods can produce the high density of polarized 3 He gas (10 19 -10 20 cm -3 ) required for an effective neutron polarizer: spin-exchange optical pumping, which is performed directly at high pressure (1-10 bar), and metastability-exchange optical pumping, in which the gas is polarized at low pressure (1 mbar) and then compressed. While we are pursuing both methods, progress in the metastable method will be discussed. The features of the metastable method are the high rate at which the gas can be polarized and the inherent separation of the optical pumping and target cells. In a landmark achievement, researchers at the Univ. of Mainz have developed a piston compressor that can fill a 130 cm 3 cell to a pressure of 7 bar of 45% polarized 3 He gas in 2 hours. We plan to develop a compressor and test it at the NIST Cold Neutron Research Facility. We have constructed a metastable-pumping apparatus at NIST and have obtained 76% polarization with a pumping rate of 1.2 x 10 18 atoms/sec in a 0.4 mbar, 270 cm 3 cell

Primary populations of metastable antiprotonic $^{4}He$ and $^{3}He$ atoms

CERN Document Server

Hori, Masaki; Hayano, R S; Ishikawa, T; Sakuguchi, J; Tasaki, T; Widmann, E; Yamaguchi, H; Torii, H A; Juhász, B; Horváth, D; Yamazaki, T

2002-01-01

Initial population distributions of metastable antiprotonic **4He and **3He atoms over principal and angular momentum quantum numbers were investigated using laser spectroscopy. The total fractions of antiprotons captured into the metastable states of the atoms were deduced. Cascade calculations were performed using the measure populations to reproduce the delayed annihilation time spectrum. Results showed agreement between the simulated and measured spectra. (Edited abstract) 30 Refs.

On the fermion pair production in the process of metastable vacuum decay

International Nuclear Information System (INIS)

Lavrelashvili, G.V.; Rubakov, V.A.; Tinyakov, P.G.

1985-01-01

Production of fermion pairs during the tunneling process leading to the decay of metastable vacuum is considered. The technique based on non-unitary Bogolyubov transformations is developed and formulae for fermionic spectrum are obtained. As an example, the spectrum of fermionic pairs produced during the homogeneous decay of metastable vacuum is evaluated

Anomalous phase transition of InN nanowires under high pressure

International Nuclear Information System (INIS)

Tang Shun-Xi; Zhu Hong-Yang; Jiang Jun-Ru; Wu Xiao-Xin; Dong Yun-Xuan; Zhang Jian; Cui Qi-Liang; Yang Da-Peng

2015-01-01

Uniform InN nanowires were studied under pressures up to 35.5 GPa by using in situ synchrotron radiation x-ray diffraction technique at room temperature. An anomalous phase transition behavior has been discovered. Contrary to the results in the literature, which indicated that InN undergoes a fully reversible phase transition from the wurtzite structure to the rocksalt type structure, the InN nanowires in this study unusually showed a partially irreversible phase transition. The released sample contained the metastable rocksalt phase as well as the starting wurtzite one. The experimental findings of this study also reveal the potentiality of high pressure techniques to synthesize InN nanomaterials with the metastable rocksalt type structure, in addition to the generally obtained zincblende type one. (paper)

Real space multiple scattering description of alloy phase stability

International Nuclear Information System (INIS)

Turchi, P.E.A.; Sluiter, M.

1992-01-01

This paper presents a brief overview of the advanced methodology which has been recently developed to study phase stability properties of substitutional alloys, including order-disorder phenomena and structural transformations. The approach is based on the real space version of the Generalized Perturbation Method first introduced by Ducastelle and Gautier, within the Korringa-Kohn-Rostoker multiple scattering formulation of the Coherent Potential Approximation. Temperature effects are taken into account with a generalized meanfield approach, namely the Cluster Variation Method. The viability and the predictive power of such a scheme will be illustrated by a few examples, among them: the ground state properties of alloys, in particular the ordering tendencies for a series of equiatomic bcc-based alloys, the computation of alloy phase diagrams with the case of fcc and bcc-based Ni-Al alloys, the calculation of antiphase boundary energies and interfacial energies, and the stability of artificial ordered superlattices

Constitutive modeling of metastable austenitic stainless steel

NARCIS (Netherlands)

Perdahcioglu, Emin Semih; Geijselaers, Hubertus J.M.; Huetink, Han; Khan, A.

2010-01-01

A physically based, macroscale constitutive model has been developed that can describe the complex mechanical behavior of metastable austenitic stainless steels. In the developed model a generalized model for the mechanically induced martensitic transformation is introduced. Mechanical tests have

The Decay of Optically Thick Helium Plasmas, Taking into Account Ionizing Collisions between Metastable Atoms or Molecules

International Nuclear Information System (INIS)

Stevefelt, J.

1970-11-01

The effective recombination rate of a helium afterglow plasma, which is optically thick towards the resonance lines, is calculated from the coupled rate equations for the number densities of free electrons and of metastable atoms or molecules. The model employed is a neutral plasma, consisting of one kind of ions and one kind of metastables. The ions are lost by electron-ion recombination only, with subsequent formation of metastables, which are then deactivated in collisions with free electrons or with other metastables: in the latter case one electron is regained to the free state. When the rate constants for these various processes are time-independent, it is found that after a certain transition time a transient equilibrium between the number densities of electrons and metastables is attained. In a dense afterglow plasma, where the recombination coefficient may be large, the transient equilibrium density of metastables may become significantly higher than the qua si-equilibrium value obtained by equating the time derivative of the metastable density to zero, and the effective recombination coefficient may be reduced by much more than a factor of two

The Decay of Optically Thick Helium Plasmas, Taking into Account Ionizing Collisions between Metastable Atoms or Molecules

Energy Technology Data Exchange (ETDEWEB)

Stevefelt, J

1970-11-15

The effective recombination rate of a helium afterglow plasma, which is optically thick towards the resonance lines, is calculated from the coupled rate equations for the number densities of free electrons and of metastable atoms or molecules. The model employed is a neutral plasma, consisting of one kind of ions and one kind of metastables. The ions are lost by electron-ion recombination only, with subsequent formation of metastables, which are then deactivated in collisions with free electrons or with other metastables: in the latter case one electron is regained to the free state. When the rate constants for these various processes are time-independent, it is found that after a certain transition time a transient equilibrium between the number densities of electrons and metastables is attained. In a dense afterglow plasma, where the recombination coefficient may be large, the transient equilibrium density of metastables may become significantly higher than the qua si-equilibrium value obtained by equating the time derivative of the metastable density to zero, and the effective recombination coefficient may be reduced by much more than a factor of two

Thermo-kinetic prediction of metastable and stable phase precipitation in Al–Zn–Mg series aluminium alloys during non-isothermal DSC analysis

International Nuclear Information System (INIS)

Lang, Peter; Wojcik, Tomasz; Povoden-Karadeniz, Erwin; Falahati, Ahmad; Kozeschnik, Ernst

2014-01-01

Highlights: • Comparison of laboratory Al–Zn–Mg alloy to industrial Al 7xxx series. • Heat flow evolution during non-isothermal DSC analysis is calculated. • TEM investigations of laboratory Al–Zn–Mg alloy at three pronounced temperatures. • Simulation and modelling of precipitation sequence. • Calculation and prediction of heat flow curves of Al 7xxx series. - Abstract: The technological properties of heat treatable Al–Zn–Mg alloys originate in the morphology and distribution of metastable particles. Starting from the solution-annealed condition, this paper describes the precipitate evolution during non-isothermal temperature changes, namely continuous heating differential scanning calorimetry (DSC) analysis. The distribution and the morphology of the metastable and stable precipitates and the heat flow accompanying the precipitation process is investigated experimentally and calculated by numerical thermo-kinetic simulations. The computer simulation results of the sizes and distributions are confirmed by transmission electron microscopy (TEM). The theoretical background and the results of the investigations are discussed

Thermo-kinetic prediction of metastable and stable phase precipitation in Al–Zn–Mg series aluminium alloys during non-isothermal DSC analysis

Energy Technology Data Exchange (ETDEWEB)

Lang, Peter, E-mail: pl404@cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, Charles Babbage Road 27, Cambridge CB3 0FS (United Kingdom); Wojcik, Tomasz [Institute of Materials Science and Technology, Vienna University of Technology, Favoritenstraße 9-11, Vienna 1040 (Austria); Povoden-Karadeniz, Erwin [Institute of Materials Science and Technology, Vienna University of Technology, Favoritenstraße 9-11, Vienna 1040 (Austria); Christian Doppler Laboratory “Early Stages of Precipitation”, Institute of Materials Science and Technology, Vienna University of Technology, Favoritenstraße 9-11, Vienna 1040 (Austria); Falahati, Ahmad [Institute of Materials Science and Technology, Vienna University of Technology, Favoritenstraße 9-11, Vienna 1040 (Austria); Kozeschnik, Ernst [Institute of Materials Science and Technology, Vienna University of Technology, Favoritenstraße 9-11, Vienna 1040 (Austria); Christian Doppler Laboratory “Early Stages of Precipitation”, Institute of Materials Science and Technology, Vienna University of Technology, Favoritenstraße 9-11, Vienna 1040 (Austria)

2014-10-01

Highlights: • Comparison of laboratory Al–Zn–Mg alloy to industrial Al 7xxx series. • Heat flow evolution during non-isothermal DSC analysis is calculated. • TEM investigations of laboratory Al–Zn–Mg alloy at three pronounced temperatures. • Simulation and modelling of precipitation sequence. • Calculation and prediction of heat flow curves of Al 7xxx series. - Abstract: The technological properties of heat treatable Al–Zn–Mg alloys originate in the morphology and distribution of metastable particles. Starting from the solution-annealed condition, this paper describes the precipitate evolution during non-isothermal temperature changes, namely continuous heating differential scanning calorimetry (DSC) analysis. The distribution and the morphology of the metastable and stable precipitates and the heat flow accompanying the precipitation process is investigated experimentally and calculated by numerical thermo-kinetic simulations. The computer simulation results of the sizes and distributions are confirmed by transmission electron microscopy (TEM). The theoretical background and the results of the investigations are discussed.

Hydrogen storage in Ti-Mn-(FeV) BCC alloys

International Nuclear Information System (INIS)

Santos, S.F.; Huot, J.

2009-01-01

Recently, the replacement of vanadium by the less expensive (FeV) commercial alloy has been investigated in Ti-Cr-V BCC solid solutions and promising results were reported. In the present work, this approach of using (FeV) alloys is adopted to synthesize alloys of the Ti-Mn-V system. Compared to the V-containing alloys, the alloys containing (FeV) have a smaller hydrogen storage capacity but a larger reversible hydrogen storage capacity, which is caused by the increase of the plateau pressure of desorption. Correlations between the structure and the hydrogen storage properties of the alloys are also discussed.

Quantum decay of metastable current states in rf squids

International Nuclear Information System (INIS)

Dmitrenko, I.M.; Khlus, V.A.; Tsoj, C.M.; Shnyrkov, V.I.

1985-01-01

Quantum decay of metastable current states in a rf SQUID superconducting ring of a hysteresis mode are considered. Point contacts are used as a Josephson weak link. The first derivative of rf IVC, dVsub(T)/dIsub(RF), is measured which gives the dependence of the density of decay probability on the amplitude of magnetic flux oscillations in the ring. The temperature dependence of probability distribution width between 4.2 and 0.5 K suggests that for most of high-ohmic contacts Nb-Nb, Nb-Ag-Nb the quantum mechanisms of decay become dominant beginning with the temperature of about 2 K. The experimental parameters of distribution of decay probability in the quantum limit are compared to those calculated by the theory of macroscopic quantum tunneling in the limit of high and low dissipation. The experimental values of probability density distribution width and characteristic quantum temperature are higher than the theoretical ones, the fact can be attributed to the deviation of current-phase relation of contact from a sinusoidal one. Besides, some contacts seem to correspond to the case of an intermediate value of dissipation. As the frequency of rf oscillations varies from 30 to 6 MHz, the distribution width remains unchanged in accordance with the theory of quantum tunneling decay of metastable current state in the ring in the limit of high damping. At low temperatures (T approximately 0.5 K), and rather small damping coefficient, the density of probability displays anomalous peaks when the amplitude of rf oscillations is lower considerably than the critical vaiue of magnetic flux in the ring

Molecular dynamics simulations of nucleation and phase transitions in molecular clusters of hexafluorides

International Nuclear Information System (INIS)

Xu, S.

1993-01-01

Molecular dynamics simulations of nucleation and phase transitions in TeF 6 and SeF 6 clusters containing 100-350 molecules were carried out. Simulations successfully reproduced the crystalline structures observed in electron diffraction studies of large clusters (containing about 10 4 molecules) of the same materials. When the clusters were cooled, they spontaneously underwent the same bcc the monoclinic phase transition in simulations as in experiment, despite the million-fold difference in the time scales involved. Other transitions observed included melting and freezing. Several new techniques based on molecular translation and orientation were introduced to identify different condensed phases, to study nucleation and phase transitions, and to define characteristic temperatures of transitions. The solid-state transition temperatures decreased with cluster size in the same way as did the melting temperature, in that the depression of transition temperature was inversely proportional to the cluster radius. Rotational melting temperatures, as inferred from the rotational diffusion of molecules, coincided with those of the solid-state transition. Nucleation in liquid-solid and bcc-monoclinic transitions started in the interior of clusters on cooling, and at the surface on heating. Transition temperatures on cooling were always lower than those on heating due to the barriers to nucleation. Linear growth rates of nuclei in freezing were an order of magnitude lower than those in the bcc-monoclinic transition. Revealing evidence about the molecular behavior associated with phase changes was found. Simulations showed the formation of the actual transition complexes along the transition pathway, i.e., the critical nuclei of the new phase. These nuclei, consisting of a few dozen molecules, were distinguishable in the midst of the surrounding matter

Deformation Driven Alloying and Transformation

Science.gov (United States)

2015-03-03

process is a repeated deformation and welding or folding of particles or layers that allows for strain levels in excess of 100 as shown in Fig.1. The...complete transformation yielded a duplex product of metastable BCC and FCC solid solutions. Another form of mechanochemical transduction is

Welding and joining of single crystals of BCC refractory metals

International Nuclear Information System (INIS)

Hiraoka, Yutaka; Fujii, Tadayuki

1989-01-01

Welding and joining is one of key technologies for the wider utilizations of a material. In the present work, the applicability of welding and joining for a single crystal of BCC refractory metal was investigated. Electron-beam welding and tungsten-inert-gas welding by a melt-run technique, and high-temperature brazing by using brazing metals such as Mo-40%Ru alloy, vanadium or platinum were conducted for molybdenum single crystal which had been prepared by means of secondary recrystallization. 12 refs.,12 figs., 2 tabs. (Author)

Development of a Knowledge Base of Ti-Alloys From First-Principles and Thermodynamic Modeling

Science.gov (United States)

Marker, Cassie

An aging population with an active lifestyle requires the development of better load-bearing implants, which have high levels of biocompatibility and a low elastic modulus. Titanium alloys, in the body centered cubic phase, are great implant candidates, due to their mechanical properties and biocompatibility. The present work aims at investigating the thermodynamic and elastic properties of bcc Tialloys, using the integrated first-principles based on Density Functional Theory (DFT) and the CALculation of PHAse Diagrams (CALPHAD) method. The use of integrated first-principles calculations based on DFT and CALPHAD modeling has greatly reduced the need for trial and error metallurgy, which is ineffective and costly. The phase stability of Ti-alloys has been shown to greatly affect their elastic properties. Traditionally, CALPHAD modeling has been used to predict the equilibrium phase formation, but in the case of Ti-alloys, predicting the formation of two metastable phases o and alpha" is of great importance as these phases also drastically effect the elastic properties. To build a knowledge base of Ti-alloys, for biomedical load-bearing implants, the Ti-Mo-Nb-Sn-Ta-Zr system was studied because of the biocompatibility and the bcc stabilizing effects of some of the elements. With the focus on bcc Ti-rich alloys, a database of thermodynamic descriptions of each phase for the pure elements, binary and Ti-rich ternary alloys was developed in the present work. Previous thermodynamic descriptions for the pure elements were adopted from the widely used SGTE database for global compatibility. The previous binary and ternary models from the literature were evaluated for accuracy and new thermodynamic descriptions were developed when necessary. The models were evaluated using available experimental data, as well as the enthalpy of formation of the bcc phase obtained from first-principles calculations based on DFT. The thermodynamic descriptions were combined into a database

High-scale validity of a two-Higgs-doublet scenario: metastability included

Energy Technology Data Exchange (ETDEWEB)

Chakrabarty, Nabarun; Mukhopadhyaya, Biswarup [Harish-Chandra Research Institute, Regional Centre for Accelerator-based Particle Physics, Allahabad (India)

2017-03-15

We identify regions in a Type-II two-Higgs-doublet model which correspond to a metastable electroweak vacuum with lifetime larger than the age of the universe. We analyse scenarios which retain perturbative unitarity up to grand unification and Planck scales. Each point in the parameter space is restricted using data from the Large Hadron Collider (LHC) as well as flavour and precision electroweak constraints. We find that substantial regions of the parameter space are thus identified as corresponding to metastability, which complement the allowed regions for absolute stability, for top quark mass at the high as well as low end of its currently allowed range. Thus, a two-Higgs-doublet scenario with the electroweak vacuum, either stable or metastable, can sail through all the way up to the Planck scale without facing any contradiction. (orig.)

Disorder trapping in Ni3(Al, Ti) by solidification from the undercooled melt

International Nuclear Information System (INIS)

Goetzinger, R.; Kurz, W.

1997-01-01

Modelling of rapid solidification predicts disorder trapping in the superlattice structure of Ni 3 Al. However, experimental investigations on this compound suffer from ambiguities concerning the solidification path. There is a phase selection competition between the ordered fcc γ'-phase (Ni 3 Al), the ordered bcc β-phase (NiAl), the disordered fcc γ-phase (Ni), the stable γ'/β eutectic and the metastable γ/β eutectic, and there are subsequent solid state transformations. A replacement of several at.% Al by Ti leads to a stabilization of the γ'-phase and to an avoidance of most of the problems encountered on Ni 3 Al. The experiments on Ni 3 (Al, Ti) presented here clearly show the expected disordered crystallization from the undercooled melt. This was proven by measuring the dendrite growth velocity of electromagnetically levitated droplets and by analysing the data in the framework of dendrite and kinetic growth models. Complementary microstructural investigations were performed on the as-solidified samples. (orig.)

Corundum-to-spinel structural phase transformation in alumina

Energy Technology Data Exchange (ETDEWEB)

Adachi, Shogo [Department of Materials Science and Engineering, Kyushu Institute of Technology, Fukuoka 804-8550 (Japan); Ishimaru, Manabu, E-mail: ishimaru@post.matsc.kyutech.ac.jp [Department of Materials Science and Engineering, Kyushu Institute of Technology, Fukuoka 804-8550 (Japan); Sina, Younes; McHargue, Carl J.; Sickafus, Kurt E. [Materials Science and Engineering Department, University of Tennessee, Knoxville, TN 37996-2200 (United States); Alves, Eduardo [Unit of Physics and Accelerators, Ion Beam Laboratory, Instituto Superior Técnico/Instituto Tecnológico e Nuclear, EN. 10 2686-953 Sacavém (Portugal)

2015-09-01

Several polymorphs exist in alumina (Al{sub 2}O{sub 3}), and they transform to a stable α-phase with a hexagonal corundum structure on thermal annealing. This structural change is irreversible as a function of temperature, and transformation of corundum to another metastable crystalline phase has never been observed by heat treatments. In this study, we irradiated single crystals of Al{sub 2}O{sub 3} with Zr ions and obtained an irradiated microstructure consisting of a buried α-Al{sub 2}O{sub 3} layer surrounded on top and bottom by layers of a defect cubic spinel Al{sub 2}O{sub 3} phase. We examined the thermal stability of this microstructure using transmission electron microscopy and X-ray diffraction. We found that the corundum phase completely transforms to the spinel phase following annealing at 1173 K for 1 h: the thermodynamically stable phase transforms to the metastable phase by heat treatments. We discuss this unusual structural change within the context of our results as well as previous observations.

Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe

International Nuclear Information System (INIS)

Talati, Mina; Posselt, Matthias; Al-Motasem, Ahmed; Bergner, Frank; Bonny, Giovanni

2012-01-01

The effects of lattice vibration on the thermodynamics of nanosized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated within the harmonic approximation. A combination of on-lattice simulated annealing based on Metropolis Monte Carlo simulations and off-lattice relaxation by molecular dynamics is applied to obtain the most stable cluster configurations at T = 0 K. The most recent interatomic potential built within the framework of the embedded-atom method for the Fe-Cu system is used. The total free energy of pure bcc-Fe and fcc-Cu as well as the total formation free energy and the total binding free energy of the vacancy-copper clusters are determined for finite temperatures. Our results are compared with the available data from previous investigations performed using many-body interatomic potentials and first-principles methods. For further applications in rate theory and object kinetic Monte Carlo simulations, the vibrational effects evaluated in the present study are included in the previously developed analytical fitting formulae. (paper)

The measurement of argon metastable atoms in the barrier discharge plasma

Science.gov (United States)

Ghildina, Anna R.; Mikheyev, Pavel Anatolyevich; Chernyshov, Aleksandr Konstantinovich; Lunev, Nikolai Nikolaevich; Azyazov, Valeriy Nikolaevich

2018-04-01

The mandatory condition for efficient operation of an optically-pumped all-rare-gas laser (OPRGL) is the presence of rare gas metastable atoms in the discharge plasma with number density of the order of 1012-1013 cm-3. This requirement mainly depends on the choice of a discharge system. In this study the number density values of argon metastable atoms were obtained in the condition of the dielectric-barrier discharge (DBD) at an atmospheric pressure.

Transient cognitive dynamics, metastability, and decision making.

Directory of Open Access Journals (Sweden)

Mikhail I Rabinovich

2008-05-01

Full Text Available The idea that cognitive activity can be understood using nonlinear dynamics has been intensively discussed at length for the last 15 years. One of the popular points of view is that metastable states play a key role in the execution of cognitive functions. Experimental and modeling studies suggest that most of these functions are the result of transient activity of large-scale brain networks in the presence of noise. Such transients may consist of a sequential switching between different metastable cognitive states. The main problem faced when using dynamical theory to describe transient cognitive processes is the fundamental contradiction between reproducibility and flexibility of transient behavior. In this paper, we propose a theoretical description of transient cognitive dynamics based on the interaction of functionally dependent metastable cognitive states. The mathematical image of such transient activity is a stable heteroclinic channel, i.e., a set of trajectories in the vicinity of a heteroclinic skeleton that consists of saddles and unstable separatrices that connect their surroundings. We suggest a basic mathematical model, a strongly dissipative dynamical system, and formulate the conditions for the robustness and reproducibility of cognitive transients that satisfy the competing requirements for stability and flexibility. Based on this approach, we describe here an effective solution for the problem of sequential decision making, represented as a fixed time game: a player takes sequential actions in a changing noisy environment so as to maximize a cumulative reward. As we predict and verify in computer simulations, noise plays an important role in optimizing the gain.

Simple and efficient method of spin-polarizing a metastable helium beam by diode laser optical pumping

International Nuclear Information System (INIS)

Granitza, B.; Salvietti, M.; Torello, E.; Mattera, L.; Sasso, A.

1995-01-01

Diode laser optical pumping to produce a highly spin-polarized metastable He beam to be used in a spin-polarized metastable atom deexcitation spectroscopy experiment on magnetized surfaces is described. Efficient pumping of the beam is performed by means of an SDL-6702 distributed Bragg reflector diode laser which yields 50 mW of output power in a single longitudinal mode at 1083 nm, the resonance wavelength for the 2 3 S→2 3 P 0,1,2 (D 0 , D 1 , and D 2 ) transitions of He*. The light is circularly polarized by a quarter-wave plate, allowing easy change of the sense of atomic polarization. The laser frequency can be locked to the atomic transition for several hours by phase-sensitive detection of the saturated absorption signal in a He discharge cell. Any of the three transitions of the triplet system can be pumped with the laser but the maximum level of atomic polarization of 98.5% is found pumping the D 2 line. copyright 1995 American Institute of Physics

Field Induced Magnetic Moments in a Metastable Iron-Mercury Alloy

DEFF Research Database (Denmark)

Pedersen, M.S.; Mørup, Steen; Linderoth, Søren

1996-01-01

The magnetic properties of a metastable iron-mercury alloy have been investigated in the temperature range from 5 to 200 K by Mossbauer spectroscopy and magnetization measurements. At low temperature the magnetic moment per iron atom is larger than af alpha-Fe. The effective spontaneous magnetic ....... It was found that the field-induced increase of the magnetic moment in the metastable iron-mecury alloy was about 0.06 Bohr magnetons per iron atom in the temperature range from 5 to 200 K for a field change from 6 to 12 T....

Crystal plasticity model for BCC iron atomistically informed by kinetics of correlated kinkpair nucleation on screw dislocation

Science.gov (United States)

Narayanan, Sankar; McDowell, David L.; Zhu, Ting

2014-04-01

The mobility of dislocation in body-centered cubic (BCC) metals is controlled by the thermally activated nucleation of kinks along the dislocation core. By employing a recent interatomic potential and the Nudged Elastic Band method, we predict the atomistic saddle-point state of 1/2 screw dislocation motion in BCC iron that involves the nucleation of correlated kinkpairs and the resulting double superkinks. This unique process leads to a single-humped minimum energy path that governs the one-step activation of a screw dislocation to move into the adjacent {110} Peierls valley, which contrasts with the double-humped energy path and the two-step transition predicted by other interatomic potentials. Based on transition state theory, we use the atomistically computed, stress-dependent kinkpair activation parameters to inform a coarse-grained crystal plasticity flow rule. Our atomistically-informed crystal plasticity model quantitatively predicts the orientation dependent stress-strain behavior of BCC iron single crystals in a manner that is consistent with experimental results. The predicted temperature and strain-rate dependencies of the yield stress agree with experimental results in the 200-350 K temperature regime, and are rationalized by the small activation volumes associated with the kinkpair-mediated motion of screw dislocations.

Vacancy enhanced formation and phase transition of Cu-rich precipitates in α - iron under neutron irradiation

Energy Technology Data Exchange (ETDEWEB)

Lv, G. C. [Basic Experimental Center of Natural Science, University of Science and Technology Beijing, Beijing, 100083 (China); Corrosion and Protection Center, Key Laboratory of Environmental Fracture (MOE), University of Science and Technology Beijing, Beijing, 100083 (China); Zhang, H. [Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Canada, T6G2V4 (Canada); He, X. F.; Yang, W. [China Institute of Atomic Energy, Beijing, 102413 (China); Su, Y. J., E-mail: yjsu@ustb.edu.cn [Corrosion and Protection Center, Key Laboratory of Environmental Fracture (MOE), University of Science and Technology Beijing, Beijing, 100083 (China)

2016-04-15

In this paper, we employed both molecular statics and molecular dynamics simulation methods to investigate the role of vacancies in the formation and phase transition of Cu-rich precipitates in α-iron. The results indicated that vacancies promoted the diffusion of Cu atoms to form Cu-rich precipitates. After Cu-rich precipitates formed, they further trapped vacancies. The supersaturated vacancy concentration in the Cu-rich precipitate induced a shear strain, which triggered the phase transition from bcc to fcc structure by transforming the initial bcc (110) plane into fcc (111) plane. In addition, the formation of the fcc-twin structure and the stacking fault structure in the Cu-rich precipitates was observed in dynamics simulations.

Simple solvable energy-landscape model that shows a thermodynamic phase transition and a glass transition.

Science.gov (United States)

Naumis, Gerardo G

2012-06-01

When a liquid melt is cooled, a glass or phase transition can be obtained depending on the cooling rate. Yet, this behavior has not been clearly captured in energy-landscape models. Here, a model is provided in which two key ingredients are considered in the landscape, metastable states and their multiplicity. Metastable states are considered as in two level system models. However, their multiplicity and topology allows a phase transition in the thermodynamic limit for slow cooling, while a transition to the glass is obtained for fast cooling. By solving the corresponding master equation, the minimal speed of cooling required to produce the glass is obtained as a function of the distribution of metastable states.

A new parameterization for ice cloud optical properties used in BCC-RAD and its radiative impact

International Nuclear Information System (INIS)

Zhang, Hua; Chen, Qi; Xie, Bing

2015-01-01

A new parameterization of the solar and infrared optical properties of ice clouds that considers the multiple habits of ice particles was developed on the basis of a prescribed dataset. First, the fitting formulae of the bulk extinction coefficient, single-scatter albedo, asymmetry factor, and δ-function forward-peak factor at the given 65 wavelengths as a function of effective radius were created for common scenarios, which consider a greater number of wavelengths and are more accurate than those used previously. Then, the band-averaged volume extinction and absorption coefficients, asymmetry factor and forward-peak factor of ice cloud were derived for the BCC-RAD (Beijing Climate Center radiative transfer model) using a parameter reference table. Finally, the newly developed and the original schemes in the BCC-RAD and the commonly used Fu Scheme of ice cloud were all applied to the BCC-RAD. Their influences on radiation calculations were compared using the mid-latitude summer atmospheric profile with ice clouds under no-aerosol conditions, and produced a maximum difference of approximately 30.0 W/m 2 for the radiative flux, and 4.0 K/d for the heating rate. Additionally, a sensitivity test was performed to investigate the impact of the ice crystal density on radiation calculations using the three schemes. The results showed that the maximum difference was 68.1 W/m 2 for the shortwave downward radiative flux (for the case of perpendicular solar insolation), and 4.2 K/d for the longwave heating rate, indicating that the ice crystal density exerts a significant effect on radiation calculations for a cloudy atmosphere. - Highlights: • A new parameterization of the radiative properties of ice cloud was obtained. • More accurate fitting formulae of them were created for common scenarios. • The band-averaged of them were derived for our radiation model of BCC-RAD. • We found that there exist large differences of results among different ice schemes. • We found

Scaled-up solvothermal synthesis of nanosized metastable indium oxyhydroxide (InOOH) and corundum-type rhombohedral indium oxide (rh-In{sub 2}O{sub 3})

Energy Technology Data Exchange (ETDEWEB)

Schlicker, Lukas; Bekheet, Maged F.; Gurlo, Aleksander [Technische Univ. Berlin (Germany). Fachgebiet Keramische Werkstoffe

2017-03-01

Phase pure metastable indium oxyhydroxide (InOOH) with crystallite size in the range ca. 2-7 nm is synthesized by a nonaqueous solvothermal synthesis route in ethanol. The influence of synthesis parameters such as temperature, basicity (pH), synthesis time, and water content is carefully addressed. T-pH maps summarize the impact of synthesis temperature and pH and reveal that phase pure InOOH is obtained in water-free solutions at mild temperatures (150-180 C) in highly basic conditions (pH>12). Subsequent calcination of InOOH at 375-700 C in ambient air atmosphere results in metastable nanoscaled rhombohedral indium oxide (rh-In{sub 2}O{sub 3}). The synthesis protocol for phase pure nanocrystalline InOOH material was successfully upscaled allowing for obtaining ca. 3 g of phase-pure InOOH with a yield of ca. 78%. The upscaled InOOH and rh-In{sub 2}O{sub 3} batches are now available for a detailed in-situ characterization of the mechanism of decomposition of InOOH to rh-In{sub 2}O{sub 3} to c-In{sub 2}O{sub 3} as well as for the characterization of the functional properties of InOOH and rh-In{sub 2}O{sub 3} materials.

Role of metastable atoms in argon-diluted silane Rf plasmas

International Nuclear Information System (INIS)

Sansonnens, L.; Howling, A.A.; Hollenstein, C.; Dorier, J.L.; Kroll, U.

1994-01-01

The evolution of the argon metastable density has been studied by absorption spectroscopy in power-modulated plasmas of argon and a mixture of 4% silane in argon. A small concentration of silane suppresses the argon metastable density by molecular quenching. This molecular quenching adds to the electronic collisional dissociation to increase the silane dissociation rate as compared with pure silane plasmas. Using time-resolved emission spectroscopy, the role of metastables in excitation to the argon 2P 2 state has been determined in comparison with production from the ground state. In silane plasmas, emission from SiH* is due essentially to electron impact dissociation of silane, whereas in 4% silane-in-argon plasmas, emission from SiH* seems to be due to electron impact excitation of the SiH ground state. These studies demonstrate that argon is not simply a buffer gas but has an influence on the dissociation rate in the plasma-assisted deposition of amorphous silicon using argon-diluted silane plasmas. (author) 7 figs., 30 refs

Strain release in metastable CdSe/CdS quantum dots

Energy Technology Data Exchange (ETDEWEB)

Gong, Ke; Beane, Gary; Kelley, David F., E-mail: dfkelley@ucmerced.edu

2016-06-01

Highlights: • We have synthesized CdSe/CdS core/shell quantum dots in the “stable” and “metastable” regimes. • Annealing of metastable particles causes lattice strain release, producing hole-trapping defects. • Electron microscopy imaging is relatively insensitive to defects that result in rapid radiationless decay. - Abstract: It has recently been shown (J. Phys. Chem. Lett., 2015, 6, 1559) that high quantum yields (QYs) in zincblende CdSe/CdS quantum dots can be achieved when the lattice strain energy density is in the stable (0–0.59 eV/nm{sup 2}) or metastable (0.59–0.85 eV/nm{sup 2}) regime. Annealing of metastable particles causes a dramatic reduction in the observed QY and a red shift of the absorbance and photoluminescence. In this work we demonstrate that the decline in QY upon annealing is due to the formation of hole traps. These traps, while dramatically affecting the observed QY, produce no significant changes in either morphology or crystallinity as determined by high resolution transmission electron microscopy (HRTEM).

Coherent and non coherent atom optics experiment with an ultra-narrow beam of metastable rare gas atoms; Experiences d'optique atomique coherente ou non avec un jet superfin d'atomes metastables de gaz rares

Energy Technology Data Exchange (ETDEWEB)

Grucker, J

2007-12-15

In this thesis, we present a new type of atomic source: an ultra-narrow beam of metastable atoms produced by resonant metastability exchange inside a supersonic beam of rare gas atoms. We used the coherence properties of this beam to observe the diffraction of metastable helium, argon and neon atoms by a nano-transmission grating and by micro-reflection-gratings. Then, we evidenced transitions between Zeeman sublevels of neon metastable {sup 3}P{sub 2} state due to the quadrupolar part of Van der Waals potential. After we showed experimental proofs of the observation of this phenomenon, we calculated the transition probabilities in the Landau - Zener model. We discussed the interest of Van der Waals - Zeeman transitions for atom interferometry. Last, we described the Zeeman cooling of the supersonic metastable argon beam ({sup 3}P{sub 2}). We have succeeded in slowing down atoms to speeds below 100 m/s. We gave experimental details and showed the first time-of-flight measurements of slowed atoms.

Metastable vacuum decay and θ dependence in gauge theory. Deformed QCD as a toy model

Energy Technology Data Exchange (ETDEWEB)

Bhoonah, Amit; Thomas, Evan, E-mail: zucchini@phas.ubc.ca; Zhitnitsky, Ariel R., E-mail: arz@phas.ubc.ca

2015-01-15

We study a number of different ingredients related to the θ dependence, metastable excited vacuum states and other related subjects using a simplified version of QCD, the so-called “deformed QCD”. This model is a weakly coupled gauge theory, which, however, preserves all the relevant essential elements allowing us to study hard and nontrivial features which are known to be present in real strongly coupled QCD. Our main focus in this work is to test the ideas related to the metastable vacuum states (which are known to be present in strongly coupled QCD in large N limit) in a theoretically controllable manner using the “deformed QCD” as a toy model. We explicitly show how the metastable states emerge in the system, why their lifetime is large, and why these metastable states must be present in the system for the self-consistency of the entire picture of the QCD vacuum. We also speculate on possible relevance of the metastable vacuum states in explanation of the violation of local P and CP symmetries in heavy ion collisions.

Metastable vacuum decay and θ dependence in gauge theory. Deformed QCD as a toy model

International Nuclear Information System (INIS)

Bhoonah, Amit; Thomas, Evan; Zhitnitsky, Ariel R.

2015-01-01

We study a number of different ingredients related to the θ dependence, metastable excited vacuum states and other related subjects using a simplified version of QCD, the so-called “deformed QCD”. This model is a weakly coupled gauge theory, which, however, preserves all the relevant essential elements allowing us to study hard and nontrivial features which are known to be present in real strongly coupled QCD. Our main focus in this work is to test the ideas related to the metastable vacuum states (which are known to be present in strongly coupled QCD in large N limit) in a theoretically controllable manner using the “deformed QCD” as a toy model. We explicitly show how the metastable states emerge in the system, why their lifetime is large, and why these metastable states must be present in the system for the self-consistency of the entire picture of the QCD vacuum. We also speculate on possible relevance of the metastable vacuum states in explanation of the violation of local P and CP symmetries in heavy ion collisions

In situ neutron diffraction study of grain-orientation-dependent phase transformation in 304L stainless steel at a cryogenic temperature

International Nuclear Information System (INIS)

Tao Kaixiang; Wall, James J.; Li, Hongqi; Brown, Donald W.; Vogel, Sven C.; Choo, Hahn

2006-01-01

In situ time-of-flight neutron diffraction was performed to investigate the martensitic phase transformation during quasistatic uniaxial compression testing of 304L stainless steel at 300 and 203 K. In situ neutron diffraction enabled the bulk measurement of intensity evolution for various hkl atomic planes during the austenite (fcc) to martensite (hcp and bcc) phase transformation. Based on the neutron diffraction patterns, the martensite phases were observed from the very beginning of the plastic deformation at 203 K. However, at 300 K, no newly formed martensite, except a small amount of preexisting hcp phase, was observed throughout the test. From the changes in the relative intensities of individual hkl atomic planes, the grain-orientation-dependent phase transformation was investigated. The preferred orientation of the newly formed martensite grains was also investigated for the sample deformed at 203 K using neutron diffraction. The results reveal the orientation relationships between the austenite and the newly formed martensites. The fcc grain family diffracting with (200) plane normal parallel to the loading axis is favored for the fcc to bcc transformation and the bcc (200) plane normals are primarily aligned along the loading direction. For the fcc to hcp transformation, the fcc grains with (111) plane normals at an angle in between about 10 deg. and 50 deg. to the loading direction are favored

Magnetic helices as metastable states of finite XY ferromagnetic chains: An analytical study

Science.gov (United States)

Popov, Alexander P.; Pini, Maria Gloria

2018-04-01

We investigated a simple but non trivial model, consisting of a chain of N classical XY spins with nearest neighbor ferromagnetic interaction, where each of the two end-point spins is assumed to be exchange-coupled to a fully-pinned fictitious spin. In the mean field approximation, the system might be representative of a soft ferromagnetic film sandwiched between two magnetically hard layers. We show that, while the ground state is ferromagnetic and collinear, the system can attain non-collinear metastable states in the form of magnetic helices. The helical solutions and their stability were studied analytically in the absence of an external magnetic field. There are four possible classes of solutions. Only one class is metastable, and its helical states contain an integer number of turns. Among the remaining unstable classes, there is a class of helices which contain an integer number of turns. Therefore, an integer number of turns in a helical configuration is a necessary, but not a sufficient, condition for metastability. These results may be useful to devise future applications of metastable magnetic helices as energy-storing elements.

Limitations of BCC_CSM's ability to predict summer precipitation over East Asia and the Northwestern Pacific

KAUST Repository

Gong, Zhiqiang; Dogar, Muhammad Mubashar; Qiao, Shaobo; Hu, Po; Feng, Guolin

2017-01-01

This study examines the ability of the Beijing Climate Center Climate System Model (BCC_CSM) to predict the meridional pattern of summer precipitation over East Asia-Northwest Pacific (EA-NWP) and its East Asia-Pacific (EAP) teleconnection

First principles, thermal stability and thermodynamic assessment of the binary Ni-W system

Energy Technology Data Exchange (ETDEWEB)

Isomaeki, Iikka; Haemaelaeinen, Marko; Gasik, Michael [Aalto Univ., Espoo (Finland). School of Chemical Engineering; Braga, Maria H. [Porto Univ. (Portugal). CEMUC, Physics Engineering Dept.

2017-12-15

The Ni-W binary system was assessed using critically evaluated experimental data with assistance from first principles analysis and the CALPHAD method. The solution phases (liquid, fcc-A1 and bcc-A2) were modeled using the substitutional regular solution model. The recently discovered Ni{sub 8}W metastable phase was evaluated as Fe{sub 16}C{sub 2}- like martensite with three sublattices, and shown to be possibly stable according to first principles calculations. Ni{sub 8}W was also modeled as an interstitial compound, but the model is not good because the solubility of tungsten in nickel is very low, especially at low temperatures. There is no experimental evidence for such low solubility. The other binary compounds Ni{sub 4}W and Ni{sub 3}W were assessed as stoichiometric ones. Compared independent experimental and first principles data agree well with the calculated phase diagram using updated thermodynamic parameters.

A Statistical Study on the Effect of Hydrostatic Pressure on Metastable Pitting Corrosion of X70 Pipeline Steel.

Science.gov (United States)

Yang, Zixuan; Kan, Bo; Li, Jinxu; Qiao, Lijie; Volinsky, Alex A; Su, Yanjing

2017-11-14

Hydrostatic pressure effects on pitting initiation and propagation in X70 steel are investigated by evaluating metastable pitting probability using electrochemical methods and immersion corrosion tests in containing chlorine ion solution. Potentiodynamic tests indicated that hydrostatic pressure can decrease the breakdown potential and lead to a reduced transpassivity region. Metastable test results revealed that hydrostatic pressure can increase metastable pitting formation frequency and promote stabilization of metastable pitting growth. Electrochemical impedance spectroscopy (EIS) results indicate that Hydrostatic pressure decreases the charge transfer resistance and increases the dissolution rate within the cavities. Corrosion test results also indicated that pitting initiation and propagation are accelerated by hydrostatic pressure. Result validity was verified by evaluating metastable pitting to predict pitting corrosion resistance.

Combined transmission electron microscope and ion channeling study of metastable metal alloys formed by ion implantation

International Nuclear Information System (INIS)

Cullis, A.G.; Borders, J.A.; Hirvonen, J.K.; Poate, J.M.

1977-01-01

Recently, ion implantation has been used to produce metastable alloy layers with a range of structures from crystalline substitutional solid solutions to amorphous. The technique offers the possibility of producing metastable metal layers with unique physical properties. Its application in the formation of alloys exhibiting different although complementary types of metastability is described. The metal combinations chosen (Ag-Cu and Ta-Cu) show little mutual solubility under equilibrium conditions

Multilayer SnSb4-SbSe Thin Films for Phase Change Materials Possessing Ultrafast Phase Change Speed and Enhanced Stability.

Science.gov (United States)

Liu, Ruirui; Zhou, Xiao; Zhai, Jiwei; Song, Jun; Wu, Pengzhi; Lai, Tianshu; Song, Sannian; Song, Zhitang

2017-08-16

A multilayer thin film, comprising two different phase change material (PCM) components alternatively deposited, provides an effective means to tune and leverage good properties of its components, promising a new route toward high-performance PCMs. The present study systematically investigated the SnSb 4 -SbSe multilayer thin film as a potential PCM, combining experiments and first-principles calculations, and demonstrated that these multilayer thin films exhibit good electrical resistivity, robust thermal stability, and superior phase change speed. In particular, the potential operating temperature for 10 years is shown to be 122.0 °C and the phase change speed reaches 5 ns in the device test. The good thermal stability of the multilayer thin film is shown to come from the formation of the Sb 2 Se 3 phase, whereas the fast phase change speed can be attributed to the formation of vacancies and a SbSe metastable phase. It is also demonstrated that the SbSe metastable phase contributes to further enhancing the electrical resistivity of the crystalline state and the thermal stability of the amorphous state, being vital to determining the properties of the multilayer SnSb 4 -SbSe thin film.

Tuning the morphology of metastable MnS films by simple chemical bath deposition technique

Energy Technology Data Exchange (ETDEWEB)

Dhandayuthapani, T. [Directorate of Distance Education, Alagappa University, Karaikudi 630004 (India); Girish, M. [Department of Physics, Alagappa University, Karaikudi 630004 (India); Sivakumar, R., E-mail: krsivakumar1979@yahoo.com [Directorate of Distance Education, Alagappa University, Karaikudi 630004 (India); Sanjeeviraja, C. [Department of Physics, Alagappa Chettiar College of Engineering and Technology, Karaikudi 630004 (India); Gopalakrishnan, R. [Department of Physics, Anna University, Chennai 600025 (India)

2015-10-30

Graphical abstract: - Highlights: • MnS films with diverse morphological features were prepared without any complexing agent. • The change in morphology of MnS films may be due to the “oriented aggregation”. • The dual role (as sulfur source and structure directing agent) of thiourea was observed. • Sulfur source concentration induced enhancement in the crystallization of films. - Abstract: In the present investigation, we have prepared the spherical particles, almond-like, and cauliflower-like morphological structures of metastable MnS films on glass substrate by chemical bath deposition technique at low temperature without using any complexing or chelating agent. The morphological change of MnS films with molar ratio may be due to the oriented aggregation of adjacent particles. The compositional purity of deposited film was confirmed by the EDAX study. X-ray diffraction and micro-Raman studies confirm the sulfur source concentration induced enhancement in the crystallization of films with metastable MnS phase (zinc-blende β-MnS, and wurtzite γ-MnS). The shift in PL emission peak with molar ratio may be due to the change in optical energy band gap of the MnS, which was further confirmed by the optical absorbance study. The paramagnetic behavior of the sample was confirmed by the M–H plot.

Phase selection and microstructure in directional solidification of glass forming Pd-Si-Cu alloys

Science.gov (United States)

Huo, Yang

Phase selection and microstructure formation during the rapid solidification of alloy melts has been a topic of substantial interest over the last several decades, attributed mainly to the access to novel structures involving metastable crystalline and non-crystalline phases. In this work, Bridgeman type directional solidification was conducted in Pd-Si-Cu glass forming system to study such cooling rate dependent phase transition and microstructure formation. The equilibrium state for Pd-Si-Cu ternary system was investigated through three different works. First of all, phase stabilities for Pd-Si binary system was accessed with respects of first-principles and experiments, showing Pd5Si, Pd9Si2, Pd3Si and Pd 2Si phase are stable all way to zero Kevin while PdSi phase is a high temperature stable phase, and Pd2Si phase with Fe2P is a non-stoichiometry phase. A thermodynamic database was developed for Pd-Si system. Second, crystal structures for compounds with ternary compositions were studied by XRD, SEM and TEM, showing ordered and disordered B2/bcc phases are stable in Pd-rich part. At last, based on many phase equilibria and phase transitions data, a comprehensive thermodynamic discrption for Pd-Si-Cu ternary system was first time to be developed, from which different phase diagrams and driving force for kinetics can be calculated. Phase selection and microstructure formation in directional solidification of the best glass forming composition, Pd 77.5Si16.5Cu6, in this system with growth velocities from 0.005 to 7.5mm/s was systematically studied and the solidification pathways at different conditions were interpreted from thermodynamic simulation. The results show that for growth velocities are smaller than 0.1mm/s Pd 3Si phase is primary phase and Pd9Si2 phase is secondary phase, the difficulty for Pd9Si2 phase nucleation gives rise to the formation of two different eutectic structure. For growth velocities between 0.4 and 1mm/s, instead of Pd3Si phase, Pd9Si2

The role of solid-solid phase transitions in mantle convection

Science.gov (United States)

Faccenda, Manuele; Dal Zilio, Luca

2017-01-01

With changing pressure and temperature conditions, downwelling and upwelling crustal and mantle rocks experience several solid-solid phase transitions that affect the mineral physical properties owing to structural changes in the crystal lattice and to the absorption or release of latent heat. Variations in density, together with phase boundary deflections related to the non-null reaction slope, generate important buoyancy forces that add to those induced by thermal perturbations. These buoyancy forces are proportional to the density contrast between reactant and product phases, their volume fraction, the slope and the sharpness of the reaction, and affect the style of mantle convection depending on the system composition. In a homogeneous pyrolitic mantle there is little tendency for layered convection, with slabs that may stagnate in the transition zone because of the positive buoyancy caused by post-spinel and post-ilmenite reactions, and hot plumes that are accelerated by phase transformations in the 600-800 km depth range. By adding chemical and mineralogical heterogeneities as on Earth, phase transitions introduce bulk rock and volatiles filtering effects that generate a compositional gradient throughout the entire mantle, with levels that are enriched or depleted in one or more of these components. Phase transitions often lead to mechanical softening or hardening that can be related to a different intrinsic mechanical behaviour and volatile solubility of the product phases, the heating or cooling associated with latent heat, and the transient grain size reduction in downwelling cold material. Strong variations in viscosity would enhance layered mantle convection, causing slab stagnation and plume ponding. At low temperatures and relatively dry conditions, reactions are delayed due to the sluggish kinetics, so that non-equilibrium phase aggregates can persist metastably beyond the equilibrium phase boundary. Survival of low-density metastable olivine

Decrease Risk Behavior HIV Infected on Construction Laborers with Behavior Change Communication (BCC Approach

Directory of Open Access Journals (Sweden)

Purwaningsih Purwaningsih

2016-09-01

The purpose of this study was to determine the effectiveness of BCC approach to the reduction of contracting HIV risk behavior in the construction laborers. Method: This study used operational research design. In this study measures the effectiveness of behavior change of construction workers on the prevention of HIV transmission by comparing the behavior of the construction workers before and after the intervention. The subjects of this study were 150 people risk group of construction workers who work and are spread throughout the city of Surabaya. This research was carried out into three phases, namely, phase preintervention research, intervention research, and post-intervention phase of the study. Implemented in the first year and second year praintervensi stage implemented intervention and post-intervention phases. Result: The results of this study showed that 72% of construction workers is productive (18–35 years and visit his family more than once a month (38%. There is 20% of construction workers had sex with commercial sex workers and no one was using drugs. By 50% of construction workers never get information about HIV/AIDS and as many as 48% never use the services of HIV/AIDS. Discussion: External motivation construction workers associated with the utilization of behavioral HIV/AIDS services with sufficient correlation. Strong external motivation is influenced by risk behaviors of HIV/AIDS were conducted and the desire to get help. Weak external motivation is influenced by a lack of exposure to information related to HIV/AIDS services. The results of the FGD stakeholders have the perception is the same if a construction worker is a high risk group of contracting HIV. Most of the construction workers not have enough knowledge for the prevention of HIV transmission because they do not have access to HIV care and behavior are at risk of contracting HIV by construction workers. Keywords: construction workers, behavior change communication, behavior

Multiscale modeling of dislocation processes in BCC tantalum: bridging atomistic and mesoscale simulations

International Nuclear Information System (INIS)

Yang, L H; Tang, M; Moriarty, J A

2001-01-01

Plastic deformation in bcc metals at low temperatures and high-strain rates is controlled by the motion of a/2 screw dislocations, and understanding the fundamental atomistic processes of this motion is essential to develop predictive multiscale models of crystal plasticity. The multiscale modeling approach presented here for bcc Ta is based on information passing, where results of simulations at the atomic scale are used in simulations of plastic deformation at mesoscopic length scales via dislocation dynamics (DD). The relevant core properties of a/2 screw dislocations in Ta have been obtained using quantum-based interatomic potentials derived from model generalized pseudopotential theory and an ab-initio data base together with an accurate Green's-function simulation method that implements flexible boundary conditions. In particular, the stress-dependent activation enthalpy for the lowest-energy kink-pair mechanism has been calculated and fitted to a revealing analytic form. This is the critical quantity determining dislocation mobility in the DD simulations, and the present activation enthalpy is found to be in good agreement with the previous empirical form used to explain the temperature dependence of the yield stress

"Soft"or "hard" ionisation? Investigation of metastable gas temperature effect on direct analysis in real-time analysis of Voriconazole.

Science.gov (United States)

Lapthorn, Cris; Pullen, Frank

2009-01-01

The performance of the direct analysis in real-time (DART) technique was evaluated across a range of metastable gas temperatures for a pharmaceutical compound, Voriconazole, in order to investigate the effect of metastable gas temperature on molecular ion intensity and fragmentation. The DART source has been used to analyse a range of analytes and from a range of matrices including drugs in solid tablet form and preparations, active ingredients in ointment, naturally occurring plant alkaloids, flavours and fragrances, from thin layer chromatography (TLC) plates, melting point tubes and biological matrices including hair, urine and blood. The advantages of this technique include rapid analysis time (as little as 5 s), a reduction in sample preparation requirements, elimination of mobile phase requirement and analysis of samples not typically amenable to atmospheric pressure ionisation (API) techniques. This technology has therefore been proposed as an everyday tool for identification of components in crude organic reaction mixtures.

bcc-to-hcp transformation pathways for iron versus hydrostatic pressure: Coupled shuffle and shear modes

Science.gov (United States)

Liu, J. B.; Johnson, D. D.

2009-04-01

Using density-functional theory, we calculate the potential-energy surface (PES), minimum-energy pathway (MEP), and transition state (TS) versus hydrostatic pressure σhyd for the reconstructive transformation in Fe from body-centered cubic (bcc) to hexagonal closed-packed (hcp). At fixed σhyd , the PES is described by coupled shear (γ) and shuffle (η) modes and is determined from structurally minimized hcp-bcc energy differences at a set of (η,γ) . We fit the PES using symmetry-adapted polynomials, permitting the MEP to be found analytically. The MEP is continuous and fully explains the transformation and its associated magnetization and volume discontinuity at TS. We show that σhyd (while not able to induce shear) dramatically alters the MEP to drive reconstruction by a shuffle-only mode at ≤30GPa , as observed. Finally, we relate our polynomial-based results to Landau and nudge-elastic-band approaches and show they yield incorrect MEP in general.

Magnetic phase diagrams from non-collinear canonical band theory

DEFF Research Database (Denmark)

Shallcross, Sam; Nordstrom, L.; Sharma, S.

2007-01-01

A canonical band theory of non-collinear magnetism is developed and applied to the close packed fcc and bcc crystal structures. This is a parameter-free theory where the crystal and magnetic symmetry and exchange splitting uniquely determine the electronic bands. In this way, we are able...... hybridization, and on this basis we are able to analyze the microscopic reasons behind the occurrence of non-collinear magnetism in the elemental itinerant magnets....... to construct phase diagrams of magnetic order for the fcc and bcc lattices. Several examples of non-collinear magnetism are seen to be canonical in origin, in particular, that of gamma-Fe. In this approach, the determination of magnetic stability results solely from changes in kinetic energy due to spin...

Diffusion in the uranium - plutonium system and self-diffusion of plutonium in epsilon phase

International Nuclear Information System (INIS)

Dupuy, M.

1967-07-01

A survey of uranium-plutonium phase diagram leads to confirm anglo-saxon results about the plutonium solubility in α uranium (15 per cent at 565 C) and the uranium one in ζ phase (74 per cent at 565 C). Interdiffusion coefficients, for concentration lower than 15 per cent had been determined in a temperature range from 410 C to 640 C. They vary between 0.2 and 6 10 12 cm 2 s -1 , and the activation energy between 13 and 20 kcal/mole. Grain boundary, diffusion of plutonium in a uranium had been pointed out by micrography, X-ray microanalysis and α autoradiography. Self-diffusion of plutonium in ε phase (bcc) obeys Arrhenius law: D = 2. 10 -2 exp -(18500)/RT. But this activation energy does not follow empirical laws generally accepted for other metals. It has analogies with 'anomalous' bcc metals (βZr, βTi, βHf, U γ ). (author) [fr

Curie temperatures of fcc and bcc Nickel and Permalloy: Supercell and Green's function methods

Czech Academy of Sciences Publication Activity Database

Yu, P.; Jin, X.F.; Kudrnovský, Josef; Wang, D. S.; Bruno, P.

2008-01-01

Roč. 77, č. 5 (2008), 054431/1-054431/8 ISSN 1098-0121 R&D Projects: GA MŠk OC 150; GA AV ČR IAA100100616 Institutional research plan: CEZ:AV0Z10100520 Keywords : fcc - and bcc-Ni * Permalloy * magnetic moments * Curie temperatures Subject RIV: BE - Theoretical Physics Impact factor: 3.322, year: 2008

Bicontinuous Phases in Diblock Copolymer/Homopolymer Blends: Simulation and Self-Consistent Field Theory

KAUST Repository

Martínez-Veracoechea, Francisco J.

2009-03-10

A combination of particle-based simulations and self-consistent field theory (SCFT) is used to study the stabilization of multiple ordered bicontinuous phases in blends of a diblock copolymer (DBC) and a homopolymer. The double-diamond phase (DD) and plumber\\'s nightmare phase (P) were spontaneously formed in the range of homopolymer volume fraction simulated via coarse-grained molecular dynamics. To the best of our knowledge, this is the first time that such phases have been obtained in continuum-space molecular simulations of DBC systems. Though tentative phase boundaries were delineated via free-energy calculations, macrophase separation could not be satisfactorily assessed within the framework of particle-based simulations. Therefore, SCFT was used to explore the DBC/homopolymer phase diagram in more detail, showing that although in many cases two-phase coexistence of a DBC-rich phase and a homopolymer-rich phase does precede the stability of complex bicontinuous phases the DD phase can be stable in a relatively wide region of the phase diagram. Whereas the P phase was always metastable with respect to macrophase separation under the thermodynamic conditions explored with SCFT, it was sometimes nearly stable, suggesting that full stability could be achieved in other unexplored regions of parameter space. Moreover, even the predicted DD- and P-phase metastability regions were located significantly far from the spinodal line, suggesting that these phases could be observed in experiments as "long-lived" metastable phases under those conditions. This conjecture is also consistent with large-system molecular dynamics simulations that showed that the time scale of mesophase formation is much faster than that of macrophase separation. © 2009 American Chemical Society.

Total energy calculations for structural phase transformations

International Nuclear Information System (INIS)

Ye, Y.Y.; Chan, C.T.; Ho, K.M.; Harmon, B.N.

1990-01-01

The structural integrity and physical properties of crystalline solids are frequently limited or enhanced by the occurrence of phase transformations. Martensitic transformations involve the collective displacement of atoms from one ordered state to another. Modern methods to determine the microscopic electronic changes as the atoms move are now accurate enough to evaluate the very small energy differences involved. Extensive first principles calculations for the prototypical martensitic transformation from body-centered cubic (bcc) to closepacked 9R structure in sodium metal are described. The minimum energy coordinate or configuration path between the bcc and 9R structures is determined as well as paths to other competing close-packed structures. The energy barriers and important anharmonic interactions are identified and general conclusions drawn. The calculational methods used to solve the Schrodinger equation include pseudopotentials, fast Fourier transforms, efficient matrix diagnonalization, and supercells with many atoms

High-frequency magneto-impedance in metastable metallic materials: An overview

International Nuclear Information System (INIS)

Vinai, F.; Coisson, M.; Tiberto, P.

2006-01-01

The giant magneto-impedance effect (GMI) is a common feature of a wide class of metastable ferromagnetic alloys. This effect can be enhanced by submitting the as-prepared materials to suitable thermal treatments. Recently, a remarkably high magneto-impedance response has been observed in the GHz region for several systems. The increase in miniaturization of telecommunication devices dramatically increases the working frequencies; as a consequence, the interest in studying magneto-impedance effect leads to microwave region. In this paper, analogies and differences among the magneto-transport effect observed in ferromagnetic metastable alloys will be highlighted and discussed from the experimental point of view in a wide range of frequencies

Electron-impact excitation out of the metastable levels of Krypton

International Nuclear Information System (INIS)

Jung, R.O.; Stone, Tom E.; Boffard, John B.; Anderson, L.W.; Lin, Chun C.

2005-01-01

We have measured the electron-impact excitation cross sections out of the two metastable levels of Kr into the ten levels of the 4p 5 5p configuration. For a common 4p 5 5p final level, the peak excitation cross sections out of the two individual 4p 5 5s metastable levels are found to differ by 1 to 2 orders of magnitude. This is explained by the special features of the electronic structure of the two configurations involved. The peak cross sections are 10 to 1600 times larger than the corresponding peak cross sections out of the ground state

Theoretical investigation of existence of meta-stability in iron and cobalt clusters

Science.gov (United States)

Berry, Habte Dulla; Zhang, Qinfang; Wang, Baolin

2018-03-01

Nowadays considerable attention has been given for researches on magnetic properties of transition metal clusters (specifically FeN and CoN). This is because these clusters offer big hopes for the possibility of presenting significant magnetic anisotropy energy which is critical for technological applications. This study intends to find out the causes for the existence of the two states (ground and meta-stable) in Iron and Cobalt clusters. The study also explains the role of valence electrons for the existence of magnetism in the two states by using the concept of ionization potential, electron dipole polarizabilities, chemical hardness and softness of the clusters. Assuming that, when all itinerant electrons are at s-level and also at the d-level (ns = n andns → 0.) the ground state and meta-stable state energies with distinct energy minima are (Egs = l / 2 n +εc n - 2μB hn andEms =εd n - gμB hn) respectively. The findings also showed that polarizability of small cluster of the specified elements are increased compared with the bulk value, which means that there is an effective increase in the cluster radius due to the spilling out of the electronic charge. Furthermore, it is obvious that 4s electrons are more delocalized than the 3d electrons so that they spill out more than the 3d electrons. This leads to the conclusion that 4s electrons are primarily responsible for the enhanced polarizabilities and for shell structure effects. This indicates that polarizability at the meta-stable state is less than that of the ground state i.e. the meta-stable state loses its s electron. Therefore the two minima represent a ground state of configuration 3 d↑5 3 d↓ 2 + δ 4s 2 - δ with energy Egs and meta-stable state of configuration 3 d↑5 3 d↓ 3 + δ 4s 1 - δ with energy Ems for Co clusters and a ground state configuration 3 d↑5 3 d↓ 1 + δ 4s 2 - δ with energy Egs an meta-stable state of configuration 3 d↑5 3 d↓ 2 + δ 4s 1 - δ with energy Ems for

Metastability and thermophysical properties of metallic bulk glass forming alloys

International Nuclear Information System (INIS)

Wunderlich, R.K.; Fecht, H.J.

1998-01-01

The absence of crystallization over a wide time/temperature window can be used to produce bulk metallic glass by relatively slow cooling of the melt. For a number of alloys, including several multicomponent Zr-based alloys, the relevant thermodynamic and thermomechanical properties of the metastable glassy and undercooled liquid states have been measured below and above the glass transition temperature. These measurements include specific heat, viscosity, volume, and elastic properties as a function of temperature. As a result, it becomes obvious that the maximum undercooling for these alloys is given by an isentropic condition before an enthalpic or isochoric instability is reached. Alternatively, these glasses can also be produced by mechanical alloying, thus replacing the thermal disorder by static disorder and resulting in the same thermodynamic glass state. During heating through the undercooled liquid, a nanoscale phase separation occurs for most glasses as a precursor of crystallization

Structures, phase stabilities, and electrical potentials of Li-Si battery anode materials

KAUST Repository

Tipton, William W.

2013-05-28

The Li-Si materials system holds promise for use as an anode in Li-ion battery applications. For this system, we determine the charge capacity, voltage profiles, and energy storage density solely by ab initio methods without any experimental input. We determine the energetics of the stable and metastable Li-Si phases likely to form during the charging and discharging of a battery. Ab initio molecular dynamics simulations are used to model the structure of amorphous Li-Si as a function of composition, and a genetic algorithm coupled to density-functional theory searches the Li-Si binary phase diagram for small-cell, metastable crystal structures. Calculations of the phonon densities of states using density-functional perturbation theory for selected structures determine the importance of vibrational, including zero-point, contributions to the free energies. The energetics and local structural motifs of these metastable Li-Si phases closely resemble those of the amorphous phases, making these small unit cell crystal phases good approximants of the amorphous phase for use in further studies. The charge capacity is estimated, and the electrical potential profiles and the energy density of Li-Si anodes are predicted. We find, in good agreement with experimental measurements, that the formation of amorphous Li-Si only slightly increases the anode potential. Additionally, the genetic algorithm identifies a previously unreported member of the Li-Si binary phase diagram with composition Li5Si2 which is stable at 0 K with respect to previously known phases. We discuss its relationship to the partially occupied Li7Si3 phase. © 2013 American Physical Society.

Quantum and thermal phase escape in extended Josephson systems

International Nuclear Information System (INIS)

Kemp, A.

2006-01-01

In this work I examine phase escape in long annular Josephson tunnel junctions. The sine-Gordon equation governs the dynamics of the phase variable along the junction. This equation supports topological soliton solutions, which correspond to quanta of magnetic flux trapped in the junction barrier. For such Josephson vortices an effective potential is formed by an external magnetic field, while a bias current acts as a driving force. Both together form a metastable potential well, which the vortex is trapped in. When the driving force exceeds the pinning force of the potential, the vortex escapes and the junction switches to the voltage state. At a finite temperature the driving force fluctuates. If the junction's energy scale is small, the phase variable can undergo a macroscopic quantum tunneling (MQT) process at temperatures below the crossover temperature. Without a vortex trapped, the metastable state is not a potential minimum in space, but a potential minimum at zero phase difference. (orig.)

Quantum and thermal phase escape in extended Josephson systems

Energy Technology Data Exchange (ETDEWEB)

Kemp, A.

2006-07-12

In this work I examine phase escape in long annular Josephson tunnel junctions. The sine-Gordon equation governs the dynamics of the phase variable along the junction. This equation supports topological soliton solutions, which correspond to quanta of magnetic flux trapped in the junction barrier. For such Josephson vortices an effective potential is formed by an external magnetic field, while a bias current acts as a driving force. Both together form a metastable potential well, which the vortex is trapped in. When the driving force exceeds the pinning force of the potential, the vortex escapes and the junction switches to the voltage state. At a finite temperature the driving force fluctuates. If the junction's energy scale is small, the phase variable can undergo a macroscopic quantum tunneling (MQT) process at temperatures below the crossover temperature. Without a vortex trapped, the metastable state is not a potential minimum in space, but a potential minimum at zero phase difference. (orig.)

Inelastic collision rates of trapped metastable hydrogen

NARCIS (Netherlands)

Landhuis, D; Matos, L; Moss, SC; Steinberger, JK; Vant, K; Willmann, L; Greytak, TJ; Kleppner, D

We report the first detailed decay studies of trapped metastable (2S) hydrogen. By two-photon excitation of ultracold H samples, we have produced clouds of at least 5x10(7) magnetically trapped 2S atoms at densities greater than 4x10(10) cm(-3) and temperatures below 100 muK. At these densities and

A Note on Scenarios of Metastable Water

Czech Academy of Sciences Publication Activity Database

Jirsák, Jan; Nezbeda, Ivo

2010-01-01

Roč. 75, č. 5 (2010), s. 593-605 ISSN 0010-0765 R&D Projects: GA AV ČR IAA400720802; GA AV ČR IAA200760905; GA AV ČR IAA400720710 Institutional research plan: CEZ:AV0Z40720504 Keywords : metastable water * spinodal * scenarios Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.853, year: 2010

Coherent and non coherent atom optics experiment with an ultra-narrow beam of metastable rare gas atoms

International Nuclear Information System (INIS)

Grucker, J.

2007-12-01

In this thesis, we present a new type of atomic source: an ultra-narrow beam of metastable atoms produced by resonant metastability exchange inside a supersonic beam of rare gas atoms. We used the coherence properties of this beam to observe the diffraction of metastable helium, argon and neon atoms by a nano-transmission grating and by micro-reflection-gratings. Then, we evidenced transitions between Zeeman sublevels of neon metastable 3 P 2 state due to the quadrupolar part of Van der Waals potential. After we showed experimental proofs of the observation of this phenomenon, we calculated the transition probabilities in the Landau - Zener model. We discussed the interest of Van der Waals - Zeeman transitions for atom interferometry. Last, we described the Zeeman cooling of the supersonic metastable argon beam ( 3 P 2 ). We have succeeded in slowing down atoms to speeds below 100 m/s. We gave experimental details and showed the first time-of-flight measurements of slowed atoms

Theoretical and experimental study of carburisation and decarburisation of a meta-stable austenitic steel

Directory of Open Access Journals (Sweden)

Charles West

2005-12-01

Full Text Available Metastable austenitic stainless steels are known to undergo a partial transformation of austenite to martensite as a consequence of plastic deformation. In the case of cyclic loading, a certain level of plastic strain must be exceeded, and phase formation takes place after an incubation period, during which the necessary amount of plastic deformation is accumulated. The susceptibility of the austenitic phase to deformation-induced martensite formation is strongly affected by the temperature of loading and the stability of austenite, which itself depends on the chemical composition. A key element in this regard is carbon which stabilizes the austenitic phase. It is shown in this study that the carbon concentration can be analysed systematically and reproducible by means of annealing treatments, if the parameters of these treatments are carefully defined on the basis of advanced theoretical thermodynamic and kinetic considerations. First results on the effect of carbon concentration and temperature of fatigue testing on the austenite/martensite transformation are presented, in order to illustrate the significance of these parameters on the martensite formation rate.

Metastable beta limit in DIII-D

International Nuclear Information System (INIS)

La Haye, R.J.; Callen, J.D.; Gianakon, T.A.

1997-06-01

The long-pulse, slowly evolving single-null divertor (SND) discharges in DIII-D with H-mode, ELMs, and sawteeth are found to be limited significantly below (factor of 2) the predicted ideal limit β N = 4l i by the onset of tearing modes. The tearing modes are metastable in that they are explained by the neoclassical bootstrap current (high β θ ) destabilization of a seed island which occurs even if Δ' θ , there is a region of the modified Rutherford equation such that dw/dt > 0 for w larger than a threshold value; the plasma is metastable, awaiting the critical perturbation which is then amplified to the much larger saturated island. Experimental results from a large number of tokamaks indicate that the high beta operational envelope of the tokamak is well defined by ideal magnetohydrodynamic (MHD) theory. The highest beta values achieved have historically been obtained in fairly short pulse discharges, often <1-2 sawteeth periods and < 1-2 energy replacement times. The maximum operational beta in single-null divertor (SND), long-pulse discharges in DIII-D with a cross-sectional shape similar to the proposed ITER tokamak is found to be limited significantly below the threshold for ideal instabilities by the onset of resistive MHD instabilities

Surface mediated assembly of small, metastable gold nanoclusters

Science.gov (United States)

Pettibone, John M.; Osborn, William A.; Rykaczewski, Konrad; Talin, A. Alec; Bonevich, John E.; Hudgens, Jeffrey W.; Allendorf, Mark D.

2013-06-01

The unique properties of metallic nanoclusters are attractive for numerous commercial and industrial applications but are generally less stable than nanocrystals. Thus, developing methodologies for stabilizing nanoclusters and retaining their enhanced functionality is of great interest. We report the assembly of PPh3-protected Au9 clusters from a heterogeneous mixture into films consisting of sub 3 nm nanocluster assemblies. The depositing nanoclusters are metastable in solution, but the resulting nanocluster assemblies are stabilized indefinitely in air or fresh solvent. The films exhibit distinct structure from Au nanoparticles observed by X-ray diffraction, and film dissolution data support the preservation of small nanoclusters. UV-Vis spectroscopy, electrospray ionization mass spectrometry, X-ray photoelectron spectroscopy and electron microscopy are used to elucidate information regarding the nanocluster formation and assembly mechanism. Preferential deposition of nanocluster assemblies can be achieved on multiple substrates, including polymer, Cr, Si, SiO2, SiNx, and metal-organic frameworks (MOFs). Unlike other vapor phase coating processes, nanocluster assembly on the MIL-68(In) MOF crystal is capable of preferentially coating the external surface and stabilizing the crystal structure in hydrothermal conditions, which should enhance their storage, separation and delivery capabilities.The unique properties of metallic nanoclusters are attractive for numerous commercial and industrial applications but are generally less stable than nanocrystals. Thus, developing methodologies for stabilizing nanoclusters and retaining their enhanced functionality is of great interest. We report the assembly of PPh3-protected Au9 clusters from a heterogeneous mixture into films consisting of sub 3 nm nanocluster assemblies. The depositing nanoclusters are metastable in solution, but the resulting nanocluster assemblies are stabilized indefinitely in air or fresh solvent. The

Investigation of systematic errors of metastable "atomic pair" number

CERN Document Server

Yazkov, V

2015-01-01

Sources of systematic errors in analysis of data, collected in 2012, are analysed. Esti- mations of systematic errors in a number of “atomic pairs” fr om metastable π + π − atoms are presented.

Effect of martensitic phase transformation on the hardening behavior and texture evolution in a 304L stainless steel under compression at liquid nitrogen temperature

Energy Technology Data Exchange (ETDEWEB)

Cakmak, Ercan [Department of Materials Science and Engineering, The University of Tennessee, Knoxville, TN 37996 (United States); Vogel, Sven C. [Los Alamos Neutron Science Center, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Choo, Hahn, E-mail: hchoo@utk.edu [Department of Materials Science and Engineering, The University of Tennessee, Knoxville, TN 37996 (United States)

2014-01-01

The martensitic phase transformation behavior and its relations with the macroscopic hardening rate and the evolutions in the crystallographic texture of the constituent phases were studied for a 304L stainless steel that exhibits the transformation induced plasticity (TRIP) phenomenon. Time-of-flight neutron diffraction was used to measure the evolutions of phase fractions and texture in terms of pole figures as a function of the applied compressive strain at the liquid nitrogen temperature (77 K). The phase transformation analyses show that the hcp-martensite phase fraction reaches a significant level of about 22 wt% at 15% applied strain and remains constant. The bcc-martensite phase fraction increases continuously with the deformation that correlates well with the macroscopic hardening behavior. Furthermore, the texture analyses show that transformation has dominant effect on the bcc-martensite texture evolution with little influence from subsequent plastic deformation at current testing conditions.

Effect of martensitic phase transformation on the hardening behavior and texture evolution in a 304L stainless steel under compression at liquid nitrogen temperature

International Nuclear Information System (INIS)

Cakmak, Ercan; Vogel, Sven C.; Choo, Hahn

2014-01-01

The martensitic phase transformation behavior and its relations with the macroscopic hardening rate and the evolutions in the crystallographic texture of the constituent phases were studied for a 304L stainless steel that exhibits the transformation induced plasticity (TRIP) phenomenon. Time-of-flight neutron diffraction was used to measure the evolutions of phase fractions and texture in terms of pole figures as a function of the applied compressive strain at the liquid nitrogen temperature (77 K). The phase transformation analyses show that the hcp-martensite phase fraction reaches a significant level of about 22 wt% at 15% applied strain and remains constant. The bcc-martensite phase fraction increases continuously with the deformation that correlates well with the macroscopic hardening behavior. Furthermore, the texture analyses show that transformation has dominant effect on the bcc-martensite texture evolution with little influence from subsequent plastic deformation at current testing conditions

3D atomistic simulation of fatigue behavior of a ductile crack in bcc iron

Czech Academy of Sciences Publication Activity Database

Uhnáková, Alena; Machová, Anna; Hora, Petr

2011-01-01

Roč. 33, č. 9 (2011), s. 1182-1188 ISSN 0142-1123 R&D Projects: GA ČR(CZ) GAP108/10/0698 Institutional research plan: CEZ:AV0Z20760514 Keywords : 3D molecular dynamics * fatigue * bcc iron * mode I Subject RIV: JG - Metallurgy Impact factor: 1.546, year: 2011 http://www.sciencedirect.com/science/article/pii/S0142112311000600

Testing the QCD string at large Nc from the thermodynamics of the hadronic phase

Science.gov (United States)

Cohen, Thomas D.

2007-02-01

It is generally believed that in the limit of a large number of colors (Nc) the description of confinement via flux tubes becomes valid and QCD can be modeled accurately via a hadronic string theory—at least for highly excited states. QCD at large Nc also has a well-defined deconfinement transition at a temperature Tc. In this talk it is shown how the thermodyanmics of the metastable hadronic phase of QCD (above Tc) at large NC can be related directly to properties of the effective QCD string. The key points in the derivation is the weakly interacting nature of hadrons at large Nc and the existence of a Hagedorn temperature TH for the effective string theory. From this it can be seen at large Nc and near TH, the energy density and pressure of the hadronic phase scale as E ˜ (TH - T)-(D⊥-6)/2 (for D⊥ TH - T)-(D⊥-4)/2 (for D⊥ TH > Tc this behavior is of relevance only to the metastable phase. The prospect of using this result to extract D⊥ via lattice simulations of the metastable hadronic phase at moderately large Nc is discussed.

Colour chemistry - a study of metastable multiquark molecules

International Nuclear Information System (INIS)

Chan, H.-M.; Fukugita, M.; Hansson, T.H.; Hoffman, H.J.; Konishi, K.; Hoegaasen, H.; Tsou, S.T.

1978-03-01

A framework is proposed for treating metastable multiquark states in general, borrowing some of the chemist's concepts and terminology. Lists of 'ions' and 'bonds' are are compiled which allow one in principle to construct models of complex 'molecules' and to predict their masses and decays. (author)

Influence of atomic ordering on sigma phase precipitation of the Fe{sub 50}Cr{sub 50} alloy

Energy Technology Data Exchange (ETDEWEB)

Vélez, G.Y., E-mail: g.y.velezcastillo@gmail.com [Universidad del Valle, Departamento de Física, A.A. 25360 Cali (Colombia); Instituto de Física, Universidad Autónoma de San Luis Potosí, avenida Manuel Nava 6, zona universitaria, 78290 San Luis Potosí, SLP México (Mexico); Pérez Alcázar, G.A. [Universidad del Valle, Departamento de Física, A.A. 25360 Cali (Colombia)

2015-09-25

Highlights: • σ-FeCr phase can be delayed when α-FeCr phase is ordered. • The formation of σ phase is favored by concentration gradients of α phase. • We determine the iron occupation number of the five sites of σ-Fe{sub 50}Cr{sub 50}. - Abstract: In this work we report a study of the kinetic of the formation of the σ-Fe{sub 50}Cr{sub 50} alloy which is obtained by heat treatment of α-FeCr samples with different atomic ordering. Two α-FeCr alloys were obtained, one by mechanical alloying and the other by arc-melting. Both alloys were heated at 925 K for 170 h and then quenched into ice water. Before heat treatment both alloys exhibit α-FeCr disordered structure with greater ferromagnetic behavior in the alloy obtained by mechanical alloying due to its higher atomic disorder. The sigma phase precipitation is influenced by the atomic ordering of the bcc samples: in the alloy obtained by mechanical alloying, the bcc phase is completely transformed into the σ phase; in the alloy obtained by melted the α–σ transformation is partial.

Stabilizing effect of driving and dissipation on quantum metastable states

Science.gov (United States)

Valenti, Davide; Carollo, Angelo; Spagnolo, Bernardo

2018-04-01

We investigate how the combined effects of strong Ohmic dissipation and monochromatic driving affect the stability of a quantum system with a metastable state. We find that, by increasing the coupling with the environment, the escape time makes a transition from a regime in which it is substantially controlled by the driving, displaying resonant peaks and dips, to a regime of frequency-independent escape time with a peak followed by a steep falloff. The escape time from the metastable state has a nonmonotonic behavior as a function of the thermal-bath coupling, the temperature, and the frequency of the driving. The quantum noise-enhanced stability phenomenon is observed in the investigated system.

Preparation and characterization of thick metastable sputter deposits

International Nuclear Information System (INIS)

Allen, R.P.; Dahlgren, S.D.; Merz, M.D.

1975-01-01

High-rate dc supported-discharge sputtering techniques were developed and used to prepare 0.1 mm to 5.0 mm-thick deposits of a variety of metastable materials including amorphous alloys representing more than 15 different rare-earth-transition metal systems and a wide range of compositions and deposition conditions. The ability to prepare thick, homogeneous deposits has made it possible for the first time to investigate the structure, properties, and annealing behavior of these unique sputtered alloys using neutron diffraction, ultrasonic, and other experimental techniques that are difficult or impractical for thin films. More importantly, these characterization studies show that the structure and properties of the massive sputter deposits are independent of thickness and can be reproduced from deposit to deposit. Other advantages and applications of this metastable materials preparation technique include the possibility of varying structure and properties by control of the deposition parameters and the ability to deposit even reactive alloys with a very low impurity content

Atomistic model application to the problem of magnetite adhesion on iron BCC

International Nuclear Information System (INIS)

Forti; M; Alonso, P; Gargano, P; Rubiolo, G

2012-01-01

Oxide scale adhesion on a metal substrate has been investigated in the Magnetite - BCC Iron system. An Universal Binding Energy Relation (UBER) has been applied to obtain the interface energy from a fitting parameter. The interface energy thus calculated is in a reasonable order of magnitude when compared to experimental data for similar systems. This result allows this technique to be used to develop a comparative scale based on quantitative data which otherwise would require complex experiments to be obtained (author)

Ultrafast photo-induced hidden phases in strained manganite thin films

Science.gov (United States)

Zhang, Jingdi; McLeod, A. S.; Zhang, Gu-Feng; Stoica, Vladimir; Jin, Feng; Gu, Mingqiang; Gopalan, Venkatraman; Freeland, John W.; Wu, Wenbin; Rondinelli, James; Wen, Haidan; Basov, D. N.; Averitt, R. D.

Correlated transition metal oxides (TMOs) are particularly sensitive to external control because of energy degeneracy in a complex energy landscape that promote a plethora of metastable states. However, it remains a grand challenge to actively control and fully explore the rich landscape of TMOs. Dynamic control with pulsed photons can overcome energetic barriers, enabling access to transient or metastable states that are not thermally accessible. In the past, we have demonstrated that mode-selective single-laser-pulse excitation of a strained manganite thin film La2/3Ca1/3MnO3 initiates a persistent phase transition from an emergent antiferromagnetic insulating ground state to a ferromagnetic metallic metastable state. Beyond the photo-induced insulator to metal transition, we recently discovered a new peculiar photo-induced hidden phase, identified by an experimental approach that combines ultrafast pump-probe spectroscopy, THz spectroscopy, X-ray diffraction, cryogenic near-field spectroscopy and SHG probe. This work is funded by the DOE, Office of Science, Office of Basic Energy Science under Award Numbers DE-SC0012375 and DE-SC0012592.

Magnetically induced crystal structure and phase stability in Fe1-cCoc

DEFF Research Database (Denmark)

Abrikosov, I.A.; James, P.; Eriksson, O.

1996-01-01

We present an ab initio determination of the crystallographic phase stability of Fe-Co alloys as a function of concentration, using the coherent potential approximation. A bcc --> hcp phase transition is found at a concentration of 85 at.% of Co, in good agreement with the experimental phase...... diagram. We demonstrate that for the Pe-rich random alloys magnetism-stabilizes the bce phase relative to the close-packed fee and hcp phases. Magnetism also favors the partially ordered alpha' phase relative to the random bce alloy. This unique relation between magnetism and phase stability for the Fe...

Characterization of the volatile profile of Antarctic bacteria by using solid-phase microextraction-gas chromatography-mass spectrometry.

Science.gov (United States)

Romoli, Riccardo; Papaleo, Maria Cristiana; de Pascale, Donatella; Tutino, Maria Luisa; Michaud, Luigi; LoGiudice, Angelina; Fani, Renato; Bartolucci, Gianluca

2011-10-01

Bacteria belonging to the Burkholderia cepacia complex (Bcc) are significant pathogens in Cystic Fibrosis (CF) patients and are resistant to a plethora of antibiotics. In this context, microorganisms from Antarctica are interesting because they produce antimicrobial compounds inhibiting the growth of other bacteria. This is particularly true for bacteria isolated from Antarctic sponges. The aim of this work was to characterize a set of Antarctic bacteria for their ability to produce new natural drugs that could be exploited in the control of infections in CF patients by Bcc bacteria. Hence, 11 bacterial strains allocated to different genera (e.g., Pseudoalteromonas, Arthrobacter and Psychrobacter) were tested for their ability to inhibit the growth of 21 Bcc strains and some other human pathogens. All these bacteria completely inhibited the growth of most, if not all, Bcc strains, suggesting a highly specific activity toward Bcc strains. Experimental evidences showed that the antimicrobial compounds are small volatile organic compounds, and are constitutively produced via an unknown pathway. The microbial volatile profile was obtained by SPME-GC-MS within the m/z interval of 40-450. Solid phase micro extraction technique affords the possibility to extract the volatile compounds in head space with a minimal sample perturbation. Principal component analysis and successive cluster discriminant analysis was applied to evaluate the relationships among the volatile organic compounds with the aim of classifying the microorganisms by their volatile profile. These data highlight the potentiality of Antarctic bacteria as novel sources of antibacterial substances to face Bcc infections in CF patients. Copyright © 2011 John Wiley & Sons, Ltd.

Temperature-controlled structure and kinetics of ripple phases in one- and two-component supported lipid bilayers

DEFF Research Database (Denmark)

Kaasgaard, Thomas; Leidy, Chad; Crowe, J.H.

2003-01-01

Temperature-controlled atomic force microscopy (AFM) has been used to visualize and study the structure and kinetics of ripple phases in one-component dipalmitoylphosphaticlylcholine (DPPC) and two-component dimyristoylphosphatidylcholine-distearoylphosphatidylcholine (DMPC-DSPC) lipid bilayers....... The lipid bilayers are mica-supported double bilayers in which ripple-phase formation occurs in the top bilayer. In one-component DPPC lipid bilayers, the stable and metastable ripple phases were observed. In addition, a third ripple structure with approximately twice the wavelength of the metastable...... ripples was seen. From height profiles of the AFM images, estimates of the amplitudes of the different ripple phases are reported. To elucidate the processes of ripple formation and disappearance, a ripple-phase DPPC lipid bilayer was taken through the pretransition in the cooling and the heating...