Efficient LBM visual simulation on face-centered cubic lattices.

PubMed

Petkov, Kaloian; Qiu, Feng; Fan, Zhe; Kaufman, Arie E; Mueller, Klaus

2009-01-01

The Lattice Boltzmann method (LBM) for visual simulation of fluid flow generally employs cubic Cartesian (CC) lattices such as the D3Q13 and D3Q19 lattices for the particle transport. However, the CC lattices lead to suboptimal representation of the simulation space. We introduce the face-centered cubic (FCC) lattice, fD3Q13, for LBM simulations. Compared to the CC lattices, the fD3Q13 lattice creates a more isotropic sampling of the simulation domain and its single lattice speed (i.e., link length) simplifies the computations and data storage. Furthermore, the fD3Q13 lattice can be decomposed into two independent interleaved lattices, one of which can be discarded, which doubles the simulation speed. The resulting LBM simulation can be efficiently mapped to the GPU, further increasing the computational performance. We show the numerical advantages of the FCC lattice on channeled flow in 2D and the flow-past-a-sphere benchmark in 3D. In both cases, the comparison is against the corresponding CC lattices using the analytical solutions for the systems as well as velocity field visualizations. We also demonstrate the performance advantages of the fD3Q13 lattice for interactive simulation and rendering of hot smoke in an urban environment using thermal LBM.

Theory for plasticity of face-centered cubic metals

PubMed Central

Jo, Minho; Koo, Yang Mo; Lee, Byeong-Joo; Johansson, Börje; Vitos, Levente; Kwon, Se Kyun

2014-01-01

The activation of plastic deformation mechanisms determines the mechanical behavior of crystalline materials. However, the complexity of plastic deformation and the lack of a unified theory of plasticity have seriously limited the exploration of the full capacity of metals. Current efforts to design high-strength structural materials in terms of stacking fault energy have not significantly reduced the laborious trial and error works on basic deformation properties. To remedy this situation, here we put forward a comprehensive and transparent theory for plastic deformation of face-centered cubic metals. This is based on a microscopic analysis that, without ambiguity, reveals the various deformation phenomena and elucidates the physical fundaments of the currently used phenomenological correlations. We identify an easily accessible single parameter derived from the intrinsic energy barriers, which fully specifies the potential diversity of metals. Based entirely on this parameter, a simple deformation mode diagram is shown to delineate a series of convenient design criteria, which clarifies a wide area of material functionality by texture control. PMID:24753563

Face Centered Cubic and Hexagonal Close Packed Skyrmion Crystals in Centrosymmetric Magnets

NASA Astrophysics Data System (ADS)

Lin, Shi-Zeng; Batista, Cristian D.

2018-02-01

Skyrmions are disklike objects that typically form triangular crystals in two-dimensional systems. This situation is analogous to the so-called pancake vortices of quasi-two-dimensional superconductors. The way in which Skyrmion disks or "pancake Skyrmions" pile up in layered centrosymmetric materials is dictated by the interlayer exchange. Unbiased Monte Carlo simulations and simple stabilization arguments reveal face centered cubic and hexagonal close packed Skyrmion crystals for different choices of the interlayer exchange, in addition to the conventional triangular crystal of Skyrmion lines. Moreover, an inhomogeneous current induces a sliding motion of pancake Skyrmions, indicating that they behave as effective mesoscale particles.

Discrete exterior calculus approach for discretizing Maxwell's equations on face-centered cubic grids for FDTD

NASA Astrophysics Data System (ADS)

Salmasi, Mahbod; Potter, Michael

2018-07-01

Maxwell's equations are discretized on a Face-Centered Cubic (FCC) lattice instead of a simple cubic as an alternative to the standard Yee method for improvements in numerical dispersion characteristics and grid isotropy of the method. Explicit update equations and numerical dispersion expressions, and the stability criteria are derived. Also, several tools available to the standard Yee method such as PEC/PMC boundary conditions, absorbing boundary conditions, and scattered field formulation are extended to this method as well. A comparison between the FCC and the Yee formulations is made, showing that the FCC method exhibits better dispersion compared to its Yee counterpart. Simulations are provided to demonstrate both the accuracy and grid isotropy improvement of the method.

Z3 topological order in the face-centered-cubic quantum plaquette model

NASA Astrophysics Data System (ADS)

Devakul, Trithep

2018-04-01

We examine the topological order in the resonating singlet valence plaquette (RSVP) phase of the hard-core quantum plaquette model (QPM) on the face centered cubic (FCC) lattice. To do this, we construct a Rohksar-Kivelson type Hamiltonian of local plaquette resonances. This model is shown to exhibit a Z3 topological order, which we show by identifying a Z3 topological constant (which leads to a 33-fold topological ground state degeneracy on the 3-torus) and topological pointlike charge and looplike magnetic excitations which obey Z3 statistics. We also consider an exactly solvable generalization of this model, which makes the geometrical origin of the Z3 order explicitly clear. For other models and lattices, such generalizations produce a wide variety of topological phases, some of which are novel fracton phases.

Current-direction dependence of the transport properties in single-crystalline face-centered-cubic cobalt films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xiao, X.; Liang, J. H.; Chen, B. L.

2015-07-28

Face-centered-cubic cobalt films are epitaxially grown on insulating LaAlO{sub 3}(001) substrates by molecular beam epitaxy. Transport measurements are conducted in different current directions relative to the crystal axes. We find that the temperature dependent anisotropic magnetoresistance ratio strongly depends on the current direction. However, the anomalous Hall effect shows isotropic behavior independent of the current direction. Our results demonstrate the interplay between the current direction and the crystalline lattice in single-crystalline ferromagnetic films. A phenomenological analysis is presented to interpret the experimental data.

A canonical stability-elasticity relationship verified for one million face-centred-cubic structures.

PubMed

Maisel, Sascha B; Höfler, Michaela; Müller, Stefan

2012-11-29

Any thermodynamically stable or metastable phase corresponds to a local minimum of a potentially very complicated energy landscape. But however complex the crystal might be, this energy landscape is of parabolic shape near its minima. Roughly speaking, the depth of this energy well with respect to some reference level determines the thermodynamic stability of the system, and the steepness of the parabola near its minimum determines the system's elastic properties. Although changing alloying elements and their concentrations in a given material to enhance certain properties dates back to the Bronze Age, the systematic search for desirable properties in metastable atomic configurations at a fixed stoichiometry is a very recent tool in materials design. Here we demonstrate, using first-principles studies of four binary alloy systems, that the elastic properties of face-centred-cubic intermetallic compounds obey certain rules. We reach two conclusions based on calculations on a huge subset of the face-centred-cubic configuration space. First, the stiffness and the heat of formation are negatively correlated with a nearly constant Spearman correlation for all concentrations. Second, the averaged stiffness of metastable configurations at a fixed concentration decays linearly with their distance to the ground-state line (the phase diagram of an alloy at zero Kelvin). We hope that our methods will help to simplify the quest for new materials with optimal properties from the vast configuration space available.

Orientation dependence of the dislocation microstructure in compressed body-centered cubic molybdenum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, S.; Wang, M.P.; Chen, C., E-mail: chench011-33@163.com

2014-05-01

The orientation dependence of the deformation microstructure has been investigated in commercial pure molybdenum. After deformation, the dislocation boundaries of compressed molybdenum can be classified, similar to that in face-centered cubic metals, into three types: dislocation cells (Type 2), and extended planar boundaries parallel to (Type 1) or not parallel to (Type 3) a (110) trace. However, it shows a reciprocal relationship between face-centered cubic metals and body-centered cubic metals on the orientation dependence of the deformation microstructure. The higher the strain, the finer the microstructure is and the smaller the inclination angle between extended planar boundaries and the compressionmore » axis is. - Highlights: • A reciprocal relationship between FCC metals and BCC metals is confirmed. • The dislocation boundaries can be classified into three types in compressed Mo. • The dislocation characteristic of different dislocation boundaries is different.« less

Composition design for Laves phase-related body-centered cubic-V solid solution alloys with large hydrogen storage capacities.

PubMed

Wang, H B; Wang, Q; Dong, C; Yuan, L; Xu, F; Sun, L X

2008-03-19

This paper analyzes the characteristics of alloy compositions with large hydrogen storage capacities in Laves phase-related body-centered cubic (bcc) solid solution alloy systems using the cluster line approach. Since a dense-packed icosahedral cluster A(6)B(7) characterizes the local structure of AB(2) Laves phases, in an A-B-C ternary system, such as Ti-Cr (Mn, Fe)-V, where A-B forms AB(2) Laves phases while A-C and B-C tend to form solid solutions, a cluster line A(6)B(7)-C is constructed by linking A(6)B(7) to C. The alloy compositions with large hydrogen storage capacities are generally located near this line and are approximately expressed with the cluster-plus-glue-atom model. The cluster line alloys (Ti(6)Cr(7))(100-x)V(x) (x = 2.5-70 at.%) exhibit different structures and hence different hydrogen storage capacities with increasing V content. The alloys (Ti(6)Cr(7))(95)V(5) and Ti(30)Cr(40)V(30) with bcc solid solution structure satisfy the cluster-plus-glue-atom model.

Size-Dependent Surface Energy Density of Spherical Face-Centered-Cubic Metallic Nanoparticles.

PubMed

Wei, Yaochi; Chen, Shaohua

2015-12-01

The surface energy density of nano-sized elements exhibits a significantly size-dependent behavior. Spherical nanoparticle, as an important element in nano-devices and nano-composites, has attracted many interesting studies on size effect, most of which are molecular dynamics (MD) simulations. However, the existing MD calculations yield two opposite size-dependent trends of surface energy density of nanoparticles. In order to clarify such a real underlying problem, atomistic calculations are carried out in the present paper for various spherical face-centered-cubic (fcc) metallic nanoparticles. Both the embedded atom method (EAM) potential and the modified embedded atom method (MEAM) one are adopted. It is found that the size-dependent trend of surface energy density of nanoparticles is not governed by the chosen potential function or variation trend of surface energy, but by the defined radius of spherical nanoparticles in MD models. The finding in the present paper should be helpful for further theoretical studies on surface/interface effect of nanoparticles and nanoparticle-reinforced composites.

Icosahedral quasicrystals of intermetallic compounds are icosahedral twins of cubic crystals of three kinds, consisting of large (about 5000 atoms) icosahedral complexes in either a cubic body-centered or a cubic face-centered arrangement or smaller (about 1350 atoms) icosahedral complexes in the β-tungsten arrangement

PubMed Central

Pauling, Linus

1989-01-01

The twofold-axis electron-diffraction photographs of icosahedral quasicrystals are of three kinds, reflecting three different structures of the cubic crystals that by icosahedral twinning form the quasicrystals. The first kind, represented by Al13Cu4Fe3, contains two very large icosahedral complexes, each of about 4680 atoms, in the body-centered arrangement, with six smaller icosahedral complexes (104 atoms each) in the principal interstices. The second kind, represented by Al5Mn, contains four of the very large complexes in the face-centered arrangement (cubic close packing), with four of the smaller clusters in the interstices. The third kind, represented by Al6CuLi3, contains eight icosahedral complexes, each of about 1350 atoms, in the β-W arrangement. The supporting evidence for these cubic structures is discussed as well as other evidence showing that the simple quasicrystal theory, which states that quasicrystals do not involve any translational identity operations, has to be modified. Images PMID:16594078

Shear response of Σ3{112} twin boundaries in face-centered-cubic metals

NASA Astrophysics Data System (ADS)

Wang, J.; Misra, A.; Hirth, J. P.

2011-02-01

Molecular statics and dynamics simulations were used to study the mechanisms of sliding and migration of Σ3{112} incoherent twin boundaries (ITBs) under applied shear acting in the boundary in the face-centered-cubic (fcc) metals, Ag, Cu, Pd, and Al, of varying stacking fault energies. These studies revealed that (i) ITBs can dissociate into two phase boundaries (PBs), bounding the hexagonal 9R phase, that contain different arrays of partial dislocations; (ii) the separation distance between the two PBs scales inversely with increasing stacking fault energy; (iii) for fcc metals with low stacking fault energy, one of the two PBs migrates through the collective glide of partials, referred to as the phase-boundary-migration (PBM) mechanism; (iv) for metals with high stacking energy, ITBs experience a coupled motion (migration and sliding) through the glide of interface disconnections, referred to as the interface-disconnection-glide (IDG) mechanism.

Face Centered Cubic SnSe as a Z2 Trivial Dirac Nodal Line Material

NASA Astrophysics Data System (ADS)

Tateishi, Ikuma; Matsuura, Hiroyasu

2018-07-01

The presence of a Dirac nodal line in a time-reversal and inversion symmetric system is dictated by the Z2 index when spin-orbit interaction is absent. In a first principles calculation, we show that a Dirac nodal line can emerge in Z2 trivial material by calculating the band structure of SnSe in a face centered cubic lattice as an example. We qualitatively show that it becomes a topological crystalline insulator when spin-orbit interaction is taken into account. We clarify the origin of the Dirac nodal line by obtaining irreducible representations corresponding to bands and explain the triviality of the Z2 index. We construct an effective model representing the Dirac nodal line using the k · p method, and discuss the Berry phase and a surface state expected from the Dirac nodal line.

On the phase evolution of AlCoCrCuFeMnSix high entropy alloys prepared by mechanical alloying and arc melting route

NASA Astrophysics Data System (ADS)

Kumar, Anil; Chopkar, Manoj

2018-05-01

Effect of Si addition on phase formation of AlCoCrCuFeMnSix (x=0, 0.3, 0.6 and 0.9) high entropy alloy have been investigated in this work. The alloys are prepared by mechanical alloying and vacuum arc melting technique. The X-ray diffraction results reveals the formation of mixture of face centered and body centered cubic solid solution phases in milled powders. The addition of Si favours body centered cubic structure formation during milling process. Whereas, after melting the milled powders, body centered phases formed during milling is partial transformed into sigma phases. XRD results were also correlated with the SEM elemental mapping of as casted samples. Addition of Si favours σ phase formation in the as cast samples.

Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties

NASA Astrophysics Data System (ADS)

Starikov, S. V.; Kolotova, L. N.; Kuksin, A. Yu.; Smirnova, D. E.; Tseplyaev, V. I.

2018-02-01

We studied structure and thermodynamic properties of cubic and tetragonal phases of pure uranium and U-Mo alloys using atomistic simulations: molecular dynamics and density functional theory. The main attention was paid to the metastable γ0 -phase that is formed in U-Mo alloys at low temperature. Structure of γ0 -phase is similar to body-centered tetragonal (bct) lattice with displacement of a central atom in the basic cell along [ 001 ] direction. Such displacements have opposite orientations for part of the neighbouring basic cells. In this case, such ordering of the displacements can be designated as antiferro-displacement. Formation of such complex structure may be interpreted through forming of short U-U bonds. At heating, the tetragonal structure transforms into cubic γs -phase, still showing ordering of central atom displacements. With rise in temperature, γs -phase transforms to γ-phase with a quasi body-centered cubic (q-bcc) lattice. The local positions of uranium atoms in γ-phase correspond to γs -phase, however, orientations of the central atom displacements become disordered. Transition from γ0 to γ can be considered as antiferro-to paraelastic transition of order-disorder type. This approach to the structure description of uranium alloy allows to explain a number of unusual features found in the experiments: anisotropy of lattice at low temperature; remarkably high self-diffusion mobility in γ-phase; decreasing of electrical resistivity at heating for some alloys. In addition, important part of this work is the development of new interatomic potential for U-Mo system made with taking into account details of studied structures.

Phase Evolution and Mechanical Properties of AlCoCrFeNiSi x High-Entropy Alloys Synthesized by Mechanical Alloying and Spark Plasma Sintering

NASA Astrophysics Data System (ADS)

Kumar, Anil; Swarnakar, Akhilesh Kumar; Chopkar, Manoj

2018-05-01

In the current investigation, AlCoCrFeNiSi x (x = 0, 0.3, 0.6 and 0.9 in atomic ratio) high-entropy alloy systems are prepared by mechanical alloying and subsequently consolidated by spark plasma sintering. The microstructural and mechanical properties were analyzed to understand the effect of Si addition in AlCoCrFeNi alloy. The x-ray diffraction analysis reveals the supersaturated solid solution of the body-centered cubic structure after 20 h of ball milling. However, the consolidation promotes the transformation of body-centered phases partially into the face-centered cubic structure and sigma phases. A recently proposed geometric model based on the atomic stress theory has been extended for the first time to classify single phase and multi-phases on the high-entropy alloys prepared by mechanical alloying and spark plasma sintering process. Improved microhardness and better wear resistance were achieved as the Si content increased from 0 to 0.9 in the present high-entropy alloy.

Phase composition and microstructure of WC-Co alloys obtained by selective laser melting

NASA Astrophysics Data System (ADS)

Khmyrov, Roman S.; Shevchukov, Alexandr P.; Gusarov, Andrey V.; Tarasova, Tatyana V.

2018-03-01

Phase composition and microstructure of initial WC, BK8 (powder alloy 92 wt.% WC-8 wt.% Co), Co powders, ball-milled powders with four different compositions (1) 25 wt.% WC-75 wt.% Co, (2) 30 wt.% BK8-70 wt.% Co, (3) 50 wt.% WC-50 wt.% Co, (4) 94 wt.% WC-6 wt.% Co, and bulk alloys obtained by selective laser melting (SLM) from as-milled powders in as-melted state and after heat treatment were investigated by scanning electron microscopy and X-ray diffraction analysis. Initial and ball-milled powders consist of WC, hexagonal α-Co and face-centered cubic β-Co. The SLM leads to the formation of major new phases W3Co3C, W4Co2C and face-centered cubic β-Co-based solid solution. During the heat treatment, there occurs partial decomposition of the face-centered cubic β-Co-based solid solution with the formation of W2C and hexagonal α-Co solid solution. The microstructure of obtained bulk samples, in general, corresponds to the observed phase composition.

Polarization Change in Face-Centered Cubic Opal Films

NASA Astrophysics Data System (ADS)

Wolff, Christian; Romanov, Sergei; Küchenmeister, Jens; Peschel, Ulf; Busch, Kurt

2011-10-01

Artificial opals are a popular platform for investigating fundamental properties of Photonic Crystals (PhC). In this work, we provide a theoretical analysis of polarization-resolved transmission experiments through thin opal films. Despite the full cubic symmetry of the PhC, this system provides a very efficient mechanism for manipulating the polarization state of light. Based on band structure calculations and Bloch mode analysis, we find that this effect closely resembles classical birefringence. Due to the cubic symmetry, however, a description using tensorial quantities is not possible. This indicates fundamental limitations of effective material models for Photonic Crystals and demonstrates the importance of accurately modelling the microscopic geometry of such systems.

Damage accumulation in ion-irradiated Ni-based concentrated solid-solution alloys

DOE PAGES

Ullah, Mohammad W.; Aidhy, Dilpuneet S.; Zhang, Yanwen; ...

2016-03-05

We investigate Irradiation-induced damage accumulation in Ni 0.8Fe 0.2 and Ni 0.8Cr 0.2 alloys by using molecular dynamics simulations to assess possible enhanced radiation-resistance in these face-centered cubic (fcc), single-phase, concentrated solid-solution alloys, as compared with pure fcc Ni.

Bismuth doping strategies in GeTe nanowires to promote high-temperature phase transition from rhombohedral to face-centered cubic structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jie; Huang, Rong; Wei, Fenfen

2014-11-17

The phase transition of Bi-doped (∼3 at. %) GeTe nanowires from a rhombohedral (R) to a face-centered cubic (C) structure was observed in in situ high-temperature X-ray diffraction. The promotion of high-temperature R-C phase transition by a doping approach was revealed. Ab initio energy calculations of doped GeTe at various Bi doping concentrations were performed to interpret the promoted temperature-induced phase transitions. Those results indicated that the total energy differences between R and C structures of doped GeTe decreased as Bi doping concentrations increased, which facilitated R-C phase transitions.

Deformation-induced structural transition in body-centred cubic molybdenum

PubMed Central

Wang, S. J.; Wang, H.; Du, K.; Zhang, W.; Sui, M. L.; Mao, S. X.

2014-01-01

Molybdenum is a refractory metal that is stable in a body-centred cubic structure at all temperatures before melting. Plastic deformation via structural transitions has never been reported for pure molybdenum, while transformation coupled with plasticity is well known for many alloys and ceramics. Here we demonstrate a structural transformation accompanied by shear deformation from an original <001>-oriented body-centred cubic structure to a <110>-oriented face-centred cubic lattice, captured at crack tips during the straining of molybdenum inside a transmission electron microscope at room temperature. The face-centred cubic domains then revert into <111>-oriented body-centred cubic domains, equivalent to a lattice rotation of 54.7°, and ~15.4% tensile strain is reached. The face-centred cubic structure appears to be a well-defined metastable state, as evidenced by scanning transmission electron microscopy and nanodiffraction, the Nishiyama–Wassermann and Kurdjumov–Sachs relationships between the face-centred cubic and body-centred cubic structures and molecular dynamics simulations. Our findings reveal a deformation mechanism for elemental metals under high-stress deformation conditions. PMID:24603655

Diophantine Approach to the Classification of Two-Dimensional Lattices: Surfaces of Face-Centered Cubic Materials.

PubMed

Jenkins, Stephen J

2018-04-03

The long-range periodic order of a crystalline surface is generally represented by means of a two-dimensional Bravais lattice, of which only five symmetrically distinct types are possible. Here, we explore the circumstances under which each type may or may not be found at the surfaces of face-centered cubic materials and provide means by which the type of lattice may be determined with reference only to the Miller indices of the surface; the approach achieves formal rigor by focusing on the number theory of integer variables rather than directly upon real geometry. We prove that the {100} and {111} surfaces are, respectively, the only exemplars of square and triangular lattices. For surfaces exhibiting a single mirror plane, we not only show that rectangular and rhombic lattices are the only two possibilities, but also capture their alternation in terms of the parity of the indices. In the case of chiral surfaces, oblique lattices predominate, but rectangular and rhombic cases are also possible and arise according to well-defined rules, here partially recounted.

Impact of medium-range order on the glass transition in liquid Ni-Si alloys

NASA Astrophysics Data System (ADS)

Lü, Y. J.; Entel, P.

2011-09-01

We study the thermophysical properties and structure of liquid Ni-Si alloys using molecular dynamics simulations. The liquid Ni-5% and 10%Si alloys crystallize to form the face-centered cubic (Ni) at 900 and 850 K, respectively, and the glass transitions take place in Ni-20% and 25%Si alloys at about 700 K. The temperature-dependent self-diffusion coefficients and viscosities exhibit more pronounced non-Arrhenius behavior with the increase of Si content before phase transitions, indicating the enhanced glass-forming ability. These appearances of thermodynamic properties and phase transitions are found to closely relate to the medium-range order clusters with the defective face-centered cubic structure characterized by both local translational and orientational order. This locally ordered structure tends to be destroyed by the addition of more Si atoms, resulting in a delay of nucleation and even glass transition instead.

Low-temperature softening in body-centered cubic alloys

NASA Technical Reports Server (NTRS)

Pink, E.; Arsenault, R. J.

1979-01-01

In the low-temperature range, bcc alloys exhibit a lower stress-temperature dependence than the pure base metals. This effect often leads to a phenomenon that is called 'alloy softening': at low temperatures, the yield stress of an alloy may be lower than that of the base metal. Various theories are reviewed; the most promising are based either on extrinsic or intrinsic models of low-temperature deformation. Some other aspects of alloy softening are discussed, among them the effects on the ductile-brittle transition temperature.

Structure and magnetic properties of nanostructured MnNi alloys fabricated by mechanical alloying and annealing treatments

NASA Astrophysics Data System (ADS)

Jalal, T.; Hossein Nedjad, S.; Khalili Molan, S.

2013-05-01

A nearly equiatomic MnNi alloy was fabricated from the elemental powders by means of mechanical alloying in a planetary ball milling apparatus. X-ray diffraction (XRD), scanning electron microscopy (SEM), differential scanning calorimetry (DSC), and measurements of magnetization were conducted to identify the structural states and properties of the prepared alloys. After ball milling for 20 h, a disordered face-centered cubic (f.c.c.) solid solution was formed which increased in lattice parameter by further milling up to 50 h. An exothermic reaction took place at around 300-400°C during continuous heating of the disordered f.c.c. solid solution. This reaction is attributed to a structural ordering leading to the formation of a face-centered tetragonal (f.c.t.) phase with L10 type ordering. Examination of the magnetic properties indicated that the structural ordering increases remnant magnetization and decreases coerecivity.

Energy-landscape paving for prediction of face-centered-cubic hydrophobic-hydrophilic lattice model proteins

NASA Astrophysics Data System (ADS)

Liu, Jingfa; Song, Beibei; Liu, Zhaoxia; Huang, Weibo; Sun, Yuanyuan; Liu, Wenjie

2013-11-01

Protein structure prediction (PSP) is a classical NP-hard problem in computational biology. The energy-landscape paving (ELP) method is a class of heuristic global optimization algorithm, and has been successfully applied to solving many optimization problems with complex energy landscapes in the continuous space. By putting forward a new update mechanism of the histogram function in ELP and incorporating the generation of initial conformation based on the greedy strategy and the neighborhood search strategy based on pull moves into ELP, an improved energy-landscape paving (ELP+) method is put forward. Twelve general benchmark instances are first tested on both two-dimensional and three-dimensional (3D) face-centered-cubic (fcc) hydrophobic-hydrophilic (HP) lattice models. The lowest energies by ELP+ are as good as or better than those of other methods in the literature for all instances. Then, five sets of larger-scale instances, denoted by S, R, F90, F180, and CASP target instances on the 3D FCC HP lattice model are tested. The proposed algorithm finds lower energies than those by the five other methods in literature. Not unexpectedly, this is particularly pronounced for the longer sequences considered. Computational results show that ELP+ is an effective method for PSP on the fcc HP lattice model.

Cubic γ-phase U-Mo alloys synthesized by splat-cooling

NASA Astrophysics Data System (ADS)

Kim-Ngan, Nhu-T. H.; Tkach, I.; Mašková, S.; Havela, L.; Warren, A.; Scott, T.

2013-09-01

U-Mo alloys are the most promising materials fulfilling the requirements of using low enriched uranium (LEU) fuel in research reactors. From a fundamental standpoint, it is of interest to determine the basic thermodynamic properties of the cubic γ-phase U-Mo alloys. We focus our attention on the use of Mo doping together with ultrafast cooling (with high cooling rates ⩾106 K s-1), which helps to maintain the cubic γ-phase in U-Mo system to low temperatures and on determination of the low-temperature properties of these γ-U alloys. Using a splat cooling method it has been possible to maintain some fraction of the high-temperature γ-phase at room temperature in pure uranium. U-13 at.% Mo splat clearly exhibits the pure γ-phase structure. All the splats become superconducting with Tc in the range from 1.24 K (pure U splat) to 2.11 K (U-15 at.% Mo). The γ-phase in U-Mo alloys undergoes eutectoid decomposition to form equilibrium phases of orthorhombic α-uranium and tetragonal γ‧-phase upon annealing at 500 °C, while annealing at 800 °C has stabilized the initial γ phase. The α-U easily absorbs a large amount of hydrogen (UH3 hydride), while the cubic bcc phase does not absorb any detectable amount of hydrogen at pressures below 1 bar and at room temperature. At 80 bar, the U-15 at.% Mo splat becomes powder consisting of elongated particles of 1-2 mm, revealing amorphous state.

Site occupancy of interstitial deuterium atoms in face-centred cubic iron

PubMed Central

Machida, Akihiko; Saitoh, Hiroyuki; Sugimoto, Hidehiko; Hattori, Takanori; Sano-Furukawa, Asami; Endo, Naruki; Katayama, Yoshinori; Iizuka, Riko; Sato, Toyoto; Matsuo, Motoaki; Orimo, Shin-ichi; Aoki, Katsutoshi

2014-01-01

Hydrogen composition and occupation state provide basic information for understanding various properties of the metal–hydrogen system, ranging from microscopic properties such as hydrogen diffusion to macroscopic properties such as phase stability. Here the deuterization process of face-centred cubic Fe to form solid-solution face-centred cubic FeDx is investigated using in situ neutron diffraction at high temperature and pressure. In a completely deuterized specimen at 988 K and 6.3 GPa, deuterium atoms occupy octahedral and tetrahedral interstitial sites with an occupancy of 0.532(9) and 0.056(5), respectively, giving a deuterium composition x of 0.64(1). During deuterization, the metal lattice expands approximately linearly with deuterium composition at a rate of 2.21 Å3 per deuterium atom. The minor occupation of the tetrahedral site is thermally driven by the intersite movement of deuterium atoms along the ‹111› direction in the face-centred cubic metal lattice. PMID:25256789

BDA: A novel method for identifying defects in body-centered cubic crystals.

PubMed

Möller, Johannes J; Bitzek, Erik

2016-01-01

The accurate and fast identification of crystallographic defects plays a key role for the analysis of atomistic simulation output data. For face-centered cubic (fcc) metals, most existing structure analysis tools allow for the direct distinction of common defects, such as stacking faults or certain low-index surfaces. For body-centered cubic (bcc) metals, on the other hand, a robust way to identify such defects is currently not easily available. We therefore introduce a new method for analyzing atomistic configurations of bcc metals, the BCC Defect Analysis (BDA). It uses existing structure analysis algorithms and combines their results to uniquely distinguish between typical defects in bcc metals. In essence, the BDA method offers the following features:•Identification of typical defect structures in bcc metals.•Reduction of erroneously identified defects by iterative comparison to the defects in the atom's neighborhood.•Availability as ready-to-use Python script for the widespread visualization tool OVITO [http://ovito.org].

Fe/Mg smectite formation under acidic conditions on early Mars

NASA Astrophysics Data System (ADS)

Peretyazhko, T. S.; Sutter, B.; Morris, R. V.; Agresti, D. G.; Le, L.; Ming, D. W.

2016-01-01

Phyllosilicates of the smectite group detected in Noachian and early Hesperian terrains on Mars have been hypothesized to form under neutral to alkaline conditions. These pH conditions would also be favorable for formation of widespread carbonate deposits which have not been detected on Mars. We propose that smectite deposits on Mars formed under moderately acidic conditions inhibiting carbonate formation. We report here the first synthesis of Fe/Mg smectite in an acidic hydrothermal system [200 °C, pHRT ∼ 4 (pH measured at room temperature) buffered with acetic acid] from Mars-analogue, glass-rich, basalt simulant with and without aqueous Mg or Fe(II) addition under N2-purged anoxic and ambient oxic redox conditions. Synthesized Fe/Mg smectite was examined by X-ray-diffraction, Mössbauer spectroscopy, visible and near-infrared reflectance spectroscopy, scanning electron microscopy and electron microprobe to characterize mineralogy, morphology and chemical composition. Alteration of the glass phase of basalt simulant resulted in formation of the Fe/Mg smectite mineral saponite with some mineralogical and chemical properties similar to the properties reported for Fe/Mg smectite on Mars. Our experiments are evidence that neutral to alkaline conditions on early Mars are not necessary for Fe/Mg smectite formation as previously inferred. Phyllosilicate minerals could instead have formed under mildly acidic pH conditions. Volcanic SO2 emanation and sulfuric acid formation is proposed as the major source of acidity for the alteration of basaltic materials and subsequent formation of Fe/Mg smectite.

High pressure/temperature equation of state of gold silver alloys

NASA Astrophysics Data System (ADS)

Jenei, Zsolt; Lipp, Magnus J.; Klepeis, Jae-Hyun P.; Cynn, Hyunchae; Evans, William J.; Park, Changyong

2012-02-01

Gold-silver alloys crystallize in face centered cubic structures, like their constituent pure elements [McKeehan -- Phys.Rev. 20, 424 (1922)]. The cell parameter of the alloys does not scale linearly with the ratio of Ag/Au. In this work we investigate the high-pressure/temperature behavior of gold-silver alloys with different Au/Ag ratios. Powder x-ray diffraction experiments performed at HPCAT/Advanced Photon Source confirm the stability of the alloy's fcc structure to pressures/temperatures exceeding 100 GPa/1000 K. We will present isothermal EOS of the alloys from ambient temperature up to 1000 K, discuss the thermal expansion and its variation with pressure.

Epitaxial Growth of Cubic Crystalline Semiconductor Alloys on Basal Plane of Trigonal or Hexagonal Crystal

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang H. (Inventor); King, Glen C. (Inventor)

2011-01-01

Hetero-epitaxial semiconductor materials comprising cubic crystalline semiconductor alloys grown on the basal plane of trigonal and hexagonal substrates, in which misfit dislocations are reduced by approximate lattice matching of the cubic crystal structure to underlying trigonal or hexagonal substrate structure, enabling the development of alloyed semiconductor layers of greater thickness, resulting in a new class of semiconductor materials and corresponding devices, including improved hetero-bipolar and high-electron mobility transistors, and high-mobility thermoelectric devices.

High-entropy alloys in hexagonal close-packed structure

DOE PAGES

Gao, Michael C.; Zhang, B.; Guo, S. M.; ...

2015-08-28

The microstructures and properties of high-entropy alloys (HEAs) based on the face-centered cubic and body-centered cubic structures have been studied extensively in the literature, but reports on HEAs in the hexagonal close-packed (HCP) structure are very limited. Using an efficient strategy in combining phase diagram inspection, CALPHAD modeling, and ab initio molecular dynamics simulations, a variety of new compositions are suggested that may hold great potentials in forming single-phase HCP HEAs that comprise rare earth elements and transition metals, respectively. Lastly, experimental verification was carried out on CoFeReRu and CoReRuV using X-ray diffraction, scanning electron microscopy, and energy dispersion spectroscopy.

Parametric Study of Amorphous High-Entropy Alloys formation from two New Perspectives: Atomic Radius Modification and Crystalline Structure of Alloying Elements

NASA Astrophysics Data System (ADS)

Hu, Q.; Guo, S.; Wang, J. M.; Yan, Y. H.; Chen, S. S.; Lu, D. P.; Liu, K. M.; Zou, J. Z.; Zeng, X. R.

2017-01-01

Chemical and topological parameters have been widely used for predicting the phase selection in high-entropy alloys (HEAs). Nevertheless, previous studies could be faulted due to the small number of available data points, the negligence of kinetic effects, and the insensitivity to small compositional changes. Here in this work, 92 TiZrHfM, TiZrHfMM, TiZrHfMMM (M = Fe, Cr, V, Nb, Al, Ag, Cu, Ni) HEAs were prepared by melt spinning, to build a reliable and sufficiently large material database to inspect the robustness of previously established parameters. Modification of atomic radii by considering the change of local electronic environment in alloys, was critically found out to be superior in distinguishing the formation of amorphous and crystalline alloys, when compared to using atomic radii of pure elements in topological parameters. Moreover, crystal structures of alloying element were found to play an important role in the amorphous phase formation, which was then attributed to how alloying hexagonal-close-packed elements and face-centered-cubic or body-centered-cubic elements can affect the mixing enthalpy. Findings from this work not only provide parametric studies for HEAs with new and important perspectives, but also reveal possibly a hidden connection among some important concepts in various fields.

High pressure/temperature equation of state of gold-silver alloys

NASA Astrophysics Data System (ADS)

Evans, W. J.; Jenei, Zs.; Sinogeikin, S. V.; Yang, W.; Shebanova, O.

2010-03-01

It has been reported previously (McKeehan Phys.Rev. 20 p424) that gold-silver alloys crystallize in face centered cubic structures, like their constituant pure elements and the cell parameter of the alloy has a linear relationship with the ratios of Ag/Au in the alloy. We investigate the high-pressure/temperature behavior of gold-silver alloys with different Au/Ag ratios. Powder x-ray diffraction experiments performed at HPCAT/Advanced Photon Source confirm the stability of the alloy's fcc structure to pressures/temperatures exceeding 100 GPa/1000 K. We will present isothermal EOS of the alloys from ambient temperature up to 1000 K, discuss the thermal expansion and its variation with pressure.

High activity of cubic PtRh alloys supported on graphene towards ethanol electrooxidation.

PubMed

Rao, Lu; Jiang, Yan-Xia; Zhang, Bin-Wei; Cai, Yuan-Rong; Sun, Shi-Gang

2014-07-21

Cubic PtRh alloys supported on graphene (PtxRhy/GN) with different atomic ratio of Pt and Rh were directly synthesized for the first time using the modified polyol method with Br(-) for the shape-directing agents. The process didn't use surface-capping agents such as PVP that easily occupy the active sites of electrocatalysts and are difficult to remove. Graphene is the key factor for cubic shape besides Br(-) and keeping catalysts high-dispersed. The X-ray diffraction (XRD), scanning electron microscope (SEM) and transmission electron microscope (TEM) were used to characterize the structure and morphology of these electrocatalysts. The results showed that they were composed of homogeneous cubic PtRh alloys. Traditional electrochemical methods, such as cyclic voltammetry and chronoamperometry, were used to investigate the electrocatalytic properties of PtxRhy/GN towards ethanol electrooxidation. It can be seen that PtxRhy/GN with all atomic ratios exhibited high catalytic activity, and the most active one has a composition with Pt : Rh = 9 : 1 atomic ratio. Electrochemical in situ FTIR spectroscopy was used to evaluate the cleavage of C-C bond in ethanol at room temperature in acidic solutions, the results illustrated that Rh in an alloy can promote the split of C-C bond in ethanol, and the alloy catalyst with atomic ratio Pt : Rh = 1 : 1 showed obviously better performance for the C-C bond breaking in ethanol and higher selectivity for the enhanced activity of ethanol complete oxidation to CO2 than alloys with other ratios of Pt and Rh. The investigation indicates that high activity of PtxRhy/GN electrocatalyst towards ethanol oxidation is due to the specific shape of alloys and the synergistic effect of two metal elements as well as graphene support.

Cubic Unit Cell Construction Kit.

ERIC Educational Resources Information Center

Mattson, Bruce

2000-01-01

Presents instructions for building a simple interactive unit-cell construction kit that allows for the construction of simple, body-centered, and face-centered cubic lattices. The lit is built from inexpensive and readily available materials and can be built in any number of sizes. (WRM)

Au-Ag-Cu nano-alloys: tailoring of permittivity

NASA Astrophysics Data System (ADS)

Hashimoto, Yoshikazu; Seniutinas, Gediminas; Balčytis, Armandas; Juodkazis, Saulius; Nishijima, Yoshiaki

2016-04-01

Precious metal alloys enables new possibilities to tailor materials for specific optical functions. Here we present a systematic study of the effects of a nanoscale alloying on the permittivity of Au-Ag-Cu metals at 38 different atomic mixing ratios. The permittivity was measured and analyzed numerically by applying the Drude model. X-ray diffraction (XRD) revealed the face centered cubic lattice of the alloys. Both, optical spectra and XRD results point towards an equivalent composition-dependent electron scattering behavior. Correlation between the fundamental structural parameters of alloys and the resulting optical properties is elucidated. Plasmonic properties of the Au-Ag-Cu alloy nanoparticles were investigated by numerical simulations. Guidelines for designing plasmonic response of nano- structures and their patterns are presented from the material science perspective.

Effects of compositional complexity on the ion-irradiation induced swelling and hardening in Ni-containing equiatomic alloys

DOE PAGES

Jin, K.; Lu, C.; Wang, L. M.; ...

2016-04-14

The impact of compositional complexity on the ion-irradiation induced swelling and hardening is studied in Ni and six Ni-containing equiatomic alloys with face-centered cubic structure. The irradiation resistance at the temperature of 500 °C is improved by controlling the number and, especially, the type of alloying elements. Alloying with Fe and Mn has a stronger influence on swelling reduction than does alloying with Co and Cr. Lastly, the quinary alloy NiCoFeCrMn, with known excellent mechanical properties, has shown 40 times higher swelling tolerance than nickel.

Fracture Toughness and Fatigue Crack Growth Behavior of As-Cast High-Entropy Alloys

NASA Astrophysics Data System (ADS)

Seifi, Mohsen; Li, Dongyue; Yong, Zhang; Liaw, Peter K.; Lewandowski, John J.

2015-08-01

The fracture toughness and fatigue crack growth behavior of two as-vacuum arc cast high-entropy alloys (HEAs) (Al0.2CrFeNiTi0.2 and AlCrFeNi2Cu) were determined. A microstructure examination of both HEA alloys revealed a two-phase structure consisting of body-centered cubic (bcc) and face-centered cubic (fcc) phases. The notched and fatigue precracked toughness values were in the range of those reported in the literature for two-phase alloys but significantly less than recent reports on a single phase fcc-HEA that was deformation processed. Fatigue crack growth experiments revealed high fatigue thresholds that decreased significantly with an increase in load ratio, while Paris law slopes exhibited metallic-like behavior at low R with significant increases at high R. Fracture surface examinations revealed combinations of brittle and ductile/dimpled regions at overload, with some evidence of fatigue striations in the Paris law regime.

Phase stability and magnetic behavior of FeCrCoNiGe high-entropy alloy

NASA Astrophysics Data System (ADS)

Huang, Shuo; Vida, Ádám; Molnár, Dávid; Kádas, Krisztina; Varga, Lajos Károly; Holmström, Erik; Vitos, Levente

2015-12-01

We report an alternative FeCrCoNiGe magnetic material based on FeCrCoNi high-entropy alloy with Curie point far below the room temperature. Investigations are done using first-principles calculations and key experimental measurements. Results show that the equimolar FeCrCoNiGe system is decomposed into a mixture of face-centered cubic and body-centered cubic solid solution phases. The increased stability of the ferromagnetic order in the as-cast FeCrCoNiGe composite, with measured Curie temperature of 640 K, is explained using the exchange interactions.

Use of the Primitive Unit Cell in Understanding Subtle Features of the Cubic Closest-Packed Structure

ERIC Educational Resources Information Center

Hawkins, John A.; Rittenhouse, Jeffrey L.; Soper, Linda M.; Rittenhouse, Robert C.

2008-01-01

One of the most important crystal structures adopted by metals is characterized by the "abcabc"...stacking of close-packed layers. This structure is commonly referred to in textbooks as the cubic close-packed (ccp) or face-centered cubic (fcc) structure, since the entire lattice can be generated by replication of a face-centered cubic unit cell…

Symmetry and Structure of Cubic Semiconductor Surfaces.

PubMed

Jenkins, Stephen J

2017-11-07

A systematic stereographic approach to the description of surface symmetry and structure, applied previously to face-centered cubic, body-centered cubic, and hexagonal close-packed metals, is here extended to the surfaces of diamond-structure and zinc-blende-structure semiconductors. A variety of symmetry-structure combinations are categorized and the chiral properties of certain cases emphasized. A general condition for nonpolarity in the surfaces of zincblende materials is also noted.

Ductile tungsten-nickel alloy and method for making same

DOEpatents

Snyder, Jr., William B.

1976-01-01

The present invention is directed to a ductile, high-density tungsten-nickel alloy which possesses a tensile strength in the range of 100,000 to 140,000 psi and a tensile elongation of 3.1 to 16.5 percent in 1 inch at 25.degree.C. This alloy is prepared by the steps of liquid phase sintering a mixture of tungsten-0.5 to 10.0 weight percent nickel, heat treating the alloy at a temperature above the ordering temperature of approximately 970.degree.C. to stabilize the matrix phase, and thereafter rapidly quenching the alloy in a suitable liquid to maintain the matrix phase in a metastable, face-centered cubic, solid- solution of tungsten in nickel.

The Formation of Fe/Mg Smectite Under Mildly Acidic Conditions on Early Mars

NASA Technical Reports Server (NTRS)

Sutter, B.; Golden, D. C.; Ming, Douglas W.; Niles, P. B.

2011-01-01

The detection of Fe/Mg smectites and carbonate in Noachian and early Hesperian terrain of Mars suggests that neutral to mildly alkaline conditions prevailed during the early history of Mars. If early Mars surface geochemical conditions were neutral to moderately alkaline with a denser CO2 atmosphere than today, then large carbonates deposits should be more widely detected in Noachian terrain. Why have so few carbonate deposits been detected compared to Fe/Mg smectites? Fe/Mg smectites on early Mars formed under mildly acidic conditions, which would preclude the extensive formation of carbonate deposits. The goal of the proposed work is to evaluate the formation of Fe/Mg smectites under mildly acidic conditions.

Weldability of a high entropy CrMnFeCoNi alloy

DOE PAGES

Wu, Zhenggang; David, Stan A.; Feng, Zhili; ...

2016-07-19

We present the high-entropy alloys are unique alloys in which five or more elements are all in high concentrations. In order to determine its potential as a structural alloy, a model face-centered-cubic CrMnFeCoNi alloy was selected to investigate its weldability. Welds produced by electron beam welding show no cracking. The grain structures within the fusion zone (FZ) are controlled by the solidification behavior of the weld pool. The weldment possesses mechanical properties comparable to those of the base metal (BM) at both room and cryogenic temperatures. Finally, compared with the BM, deformation twinning was more pronounced in the FZ ofmore » the tested alloy.« less

Size-dependent plastic deformation of twinned nanopillars in body-centered cubic tungsten

NASA Astrophysics Data System (ADS)

Xu, Shuozhi; Startt, Jacob K.; Payne, Thomas G.; Deo, Chaitanya S.; McDowell, David L.

2017-05-01

Compared with face-centered cubic metals, twinned nanopillars in body-centered cubic (BCC) systems are much less explored partly due to the more complicated plastic deformation behavior and a lack of reliable interatomic potentials for the latter. In this paper, the fault energies predicted by two semi-empirical interatomic potentials in BCC tungsten (W) are first benchmarked against density functional theory calculations. Then, the more accurate potential is employed in large scale molecular dynamics simulations of tensile and compressive loading of twinned nanopillars in BCC W with different cross sectional shapes and sizes. A single crystal, a twinned crystal, and single crystalline nanopillars are also studied as references. Analyses of the stress-strain response and defect nucleation reveal a strong tension-compression asymmetry and a weak pillar size dependence in the yield strength. Under both tensile and compressive loading, plastic deformation in the twinned nanopillars is dominated by dislocation slip on {110} planes that are nucleated from the intersections between the twin boundary and the pillar surface. It is also found that the cross sectional shape of nanopillars affects the strength and the initial site of defect nucleation but not the overall stress-strain response and plastic deformation behavior.

Local lattice distortion in high-entropy alloys

NASA Astrophysics Data System (ADS)

Song, Hongquan; Tian, Fuyang; Hu, Qing-Miao; Vitos, Levente; Wang, Yandong; Shen, Jiang; Chen, Nanxian

2017-07-01

The severe local lattice distortion, induced mainly by the large atomic size mismatch of the alloy components, is one of the four core effects responsible for the unprecedented mechanical behaviors of high-entropy alloys (HEAs). In this work, we propose a supercell model, in which every lattice site has similar local atomic environment, to describe the random distributions of the atomic species in HEAs. Using these supercells in combination with ab initio calculations, we investigate the local lattice distortion of refractory HEAs with body-centered-cubic structure and 3 d HEAs with face-centered-cubic structure. Our results demonstrate that the local lattice distortion of the refractory HEAs is much more significant than that of the 3 d HEAs. We show that the atomic size mismatch evaluated with the empirical atomic radii is not accurate enough to describe the local lattice distortion. Both the lattice distortion energy and the mixing entropy contribute significantly to the thermodynamic stability of HEAs. However the local lattice distortion has negligible effect on the equilibrium lattice parameter and bulk modulus.

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

NASA Astrophysics Data System (ADS)

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.

Au-Ag-Cu nano-alloys: tailoring of permittivity

PubMed Central

Hashimoto, Yoshikazu; Seniutinas, Gediminas; Balčytis, Armandas; Juodkazis, Saulius; Nishijima, Yoshiaki

2016-01-01

Precious metal alloys enables new possibilities to tailor materials for specific optical functions. Here we present a systematic study of the effects of a nanoscale alloying on the permittivity of Au-Ag-Cu metals at 38 different atomic mixing ratios. The permittivity was measured and analyzed numerically by applying the Drude model. X-ray diffraction (XRD) revealed the face centered cubic lattice of the alloys. Both, optical spectra and XRD results point towards an equivalent composition-dependent electron scattering behavior. Correlation between the fundamental structural parameters of alloys and the resulting optical properties is elucidated. Plasmonic properties of the Au-Ag-Cu alloy nanoparticles were investigated by numerical simulations. Guidelines for designing plasmonic response of nano- structures and their patterns are presented from the material science perspective. PMID:27118459

Elastic moduli and thermal expansion coefficients of medium-entropy subsystems of the CrMnFeCoNi high-entropy alloy

DOE PAGES

Laplanche, Guillaume; Gadaud, P.; Barsch, C.; ...

2018-02-23

Elastic moduli of a set of equiatomic alloys (CrFeCoNi, CrCoNi, CrFeNi, FeCoNi, MnCoNi, MnFeNi, and CoNi), which are medium-entropy subsystems of the CrMnFeCoNi high-entropy alloy were determined as a function of temperature over the range 293 K–1000 K. Thermal expansion coefficients were determined for these alloys over the temperature range 100 K–673 K. All alloys were single-phase and had the face-centered cubic (FCC) crystal structure, except CrFeNi which is a two-phase alloy containing a small amount of body-centered cubic (BCC) precipitates in a FCC matrix. The temperature dependences of thermal expansion coefficients and elastic moduli obtained here are useful formore » quantifying fundamental aspects such as solid solution strengthening, and for structural analysis/design. Furthermore, using the above results, the yield strengths reported in literature for these alloys were normalized by their shear moduli to reveal the influence of shear modulus on solid solution strengthening.« less

Elastic moduli and thermal expansion coefficients of medium-entropy subsystems of the CrMnFeCoNi high-entropy alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Laplanche, Guillaume; Gadaud, P.; Barsch, C.

Elastic moduli of a set of equiatomic alloys (CrFeCoNi, CrCoNi, CrFeNi, FeCoNi, MnCoNi, MnFeNi, and CoNi), which are medium-entropy subsystems of the CrMnFeCoNi high-entropy alloy were determined as a function of temperature over the range 293 K–1000 K. Thermal expansion coefficients were determined for these alloys over the temperature range 100 K–673 K. All alloys were single-phase and had the face-centered cubic (FCC) crystal structure, except CrFeNi which is a two-phase alloy containing a small amount of body-centered cubic (BCC) precipitates in a FCC matrix. The temperature dependences of thermal expansion coefficients and elastic moduli obtained here are useful for quantifying fundamental aspects suchmore » as solid solution strengthening, and for structural analysis/design. Furthermore, using the above results, the yield strengths reported in literature for these alloys were normalized by their shear moduli to reveal the influence of shear modulus on solid solution strengthening.« less

Thermal activation mechanisms and Labusch-type strengthening analysis for a family of high-entropy and equiatomic solid-solution alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Zhenggang; Gao, Yanfei; Bei, Hongbin

To understand the underlying strengthening mechanisms, thermal activation processes are investigated from stress-strain measurements with varying temperatures and strain rates for a family of equiatomic quinary, quaternary, ternary, and binary, face-center-cubic-structured, single phase solid-solution alloys, which are all subsystems of the FeNiCoCrMn high-entropy alloy. Our analysis suggests that the Labusch-type solution strengthening mechanism, rather than the lattice friction (or lattice resistance), governs the deformation behavior in equiatomic alloys. First, upon excluding the Hall-Petch effects, the activation volumes for these alloys are found to range from 10 to 1000 times the cubic power of Burgers vector, which are much larger thanmore » that required for kink pairs (i.e., the thermal activation process for the lattice resistance mechanism in body-center-cubic-structured metals). Second, the Labusch-type analysis for an N-element alloy is conducted by treating M-elements (M < N) as an effective medium and summing the strengthening contributions from the rest of N-M elements as individual solute species. For all equiatomic alloys investigated, a qualitative agreement exists between the measured strengthening effect and the Labusch strengthening factor from arbitrary M to N elements based on the lattice and modulus mismatches. Furthermore, the Labusch strengthening factor provides a practical critique to understand and design such compositionally complex but structurally simple alloys.« less

Thermal activation mechanisms and Labusch-type strengthening analysis for a family of high-entropy and equiatomic solid-solution alloys

DOE PAGES

Wu, Zhenggang; Gao, Yanfei; Bei, Hongbin

2016-11-01

To understand the underlying strengthening mechanisms, thermal activation processes are investigated from stress-strain measurements with varying temperatures and strain rates for a family of equiatomic quinary, quaternary, ternary, and binary, face-center-cubic-structured, single phase solid-solution alloys, which are all subsystems of the FeNiCoCrMn high-entropy alloy. Our analysis suggests that the Labusch-type solution strengthening mechanism, rather than the lattice friction (or lattice resistance), governs the deformation behavior in equiatomic alloys. First, upon excluding the Hall-Petch effects, the activation volumes for these alloys are found to range from 10 to 1000 times the cubic power of Burgers vector, which are much larger thanmore » that required for kink pairs (i.e., the thermal activation process for the lattice resistance mechanism in body-center-cubic-structured metals). Second, the Labusch-type analysis for an N-element alloy is conducted by treating M-elements (M < N) as an effective medium and summing the strengthening contributions from the rest of N-M elements as individual solute species. For all equiatomic alloys investigated, a qualitative agreement exists between the measured strengthening effect and the Labusch strengthening factor from arbitrary M to N elements based on the lattice and modulus mismatches. Furthermore, the Labusch strengthening factor provides a practical critique to understand and design such compositionally complex but structurally simple alloys.« less

Face-centred cubic to body-centred cubic phase transformation under [1 0 0] tensile loading

NASA Astrophysics Data System (ADS)

Xie, Hongxian; Yu, Jiayun; Yu, Tao; Yin, Fuxing

2018-06-01

Molecular dynamics simulation was used to verify a speculation of the existence of a certain face-centred cubic (FCC) to body-centred cubic (BCC) phase transformation pathway. Four FCC metals, Ni, Cu, Au and Ag, were stretched along the [1 0 0] direction at various strain rates and temperatures. Under high strain rate and low temperature, and beyond the elastic limit, the bifurcation of the FCC phase occurred with sudden contraction along one lateral direction and expansion along the other lateral direction. When the lattice constant along the expansion direction converged with that of the stretched direction, the FCC phase transformed into an unstressed BCC phase. By reducing the strain rate or increasing the temperature, dislocation or 'momentum-induced melting' mechanisms began to control the plastic deformation of the FCC metals, respectively.

Secondary phases in Al xCoCrFeNi high-entropy alloys: An in-situ TEM heating study and thermodynamic appraisal

DOE PAGES

Rao, J. C.; Diao, H. Y.; Ocelík, V.; ...

2017-03-27

Secondary phases, either introduced by alloying or heat treatment, are commonly present in most high-entropy alloys (HEAs). Understanding the formation of secondary phases at high temperatures, and their effect on mechanical properties, is a critical issue that is undertaken in the present paper, using the Al xCoCrFeNi (x = 0.3, 0.5, and 0.7) as a model alloy. The in-situ transmission-electron-microscopy (TEM) heating observation, an atom-probe-tomography (APT) study for the reference starting materials (Al 0.3 and Al 0.5 alloys), and thermodynamic calculations for all three alloys, are performed to investigate (1) the aluminum effect on the secondary-phase fractions, (2) the annealing-twinningmore » formation in the face-centered-cubic (FCC) matrix, (3) the strengthening effect of the secondary ordered body-centered-cubic (B2) phase, and (4) the nucleation path of the σ secondary phase thoroughly. Finally, the present work will substantially optimize the alloy design of HEAs and facilitate applications of HEAs to a wide temperature range.« less

Secondary phases in Al xCoCrFeNi high-entropy alloys: An in-situ TEM heating study and thermodynamic appraisal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rao, J. C.; Diao, H. Y.; Ocelík, V.

Secondary phases, either introduced by alloying or heat treatment, are commonly present in most high-entropy alloys (HEAs). Understanding the formation of secondary phases at high temperatures, and their effect on mechanical properties, is a critical issue that is undertaken in the present paper, using the Al xCoCrFeNi (x = 0.3, 0.5, and 0.7) as a model alloy. The in-situ transmission-electron-microscopy (TEM) heating observation, an atom-probe-tomography (APT) study for the reference starting materials (Al 0.3 and Al 0.5 alloys), and thermodynamic calculations for all three alloys, are performed to investigate (1) the aluminum effect on the secondary-phase fractions, (2) the annealing-twinningmore » formation in the face-centered-cubic (FCC) matrix, (3) the strengthening effect of the secondary ordered body-centered-cubic (B2) phase, and (4) the nucleation path of the σ secondary phase thoroughly. Finally, the present work will substantially optimize the alloy design of HEAs and facilitate applications of HEAs to a wide temperature range.« less

Substitutional alloy of Ce and Al

PubMed Central

Zeng, Qiao-Shi; Ding, Yang; Mao, Wendy L.; Luo, Wei; Blomqvist, Andreas; Ahuja, Rajeev; Yang, Wenge; Shu, Jinfu; Sinogeikin, Stas V.; Meng, Yue; Brewe, Dale L.; Jiang, Jian-Zhong; Mao, Ho-kwang

2009-01-01

The formation of substitutional alloys has been restricted to elements with similar atomic radii and electronegativity. Using high-pressure at 298 K, we synthesized a face-centered cubic disordered alloy of highly dissimilar elements (large Ce and small Al atoms) by compressing the Ce3Al intermetallic compound >15 GPa or the Ce3Al metallic glass >25 GPa. Synchrotron X-ray diffraction, Ce L3-edge absorption spectroscopy, and ab initio calculations revealed that the pressure-induced Kondo volume collapse and 4f electron delocalization of Ce reduced the differences between Ce and Al and brought them within the Hume-Rothery (HR) limit for substitutional alloying. The alloy remained after complete release of pressure, which was also accompanied by the transformation of Ce back to its ambient 4f electron localized state and reversal of the Kondo volume collapse, resulting in a non-HR alloy at ambient conditions. PMID:19188608

Phase stability and microstructures of high entropy alloys ion irradiated to high doses

NASA Astrophysics Data System (ADS)

Xia, Songqin; Gao, Michael C.; Yang, Tengfei; Liaw, Peter K.; Zhang, Yong

2016-11-01

The microstructures of AlxCoCrFeNi (x = 0.1, 0.75 and 1.5 in molar ratio) high entropy alloys (HEAs) irradiated at room temperature with 3 MeV Au ions at the highest fluence of 105, 91, and 81 displacement per atom, respectively, were studied. Transmission electron microscopy (TEM) and high-resolution TEM (HRTEM) analyses show that the initial microstructures and phase composition of all three alloys are retained after ion irradiation and no phase decomposition is observed. Furthermore, it is demonstrated that the disordered face-centered cubic (FCC) and disordered body-centered cubic (BCC) phases show much less defect cluster formation and structural damage than the NiAl-type ordered B2 phase. This effect is explained by higher entropy of mixing, higher defect formation/migration energies, substantially lower thermal conductivity, and higher atomic level stress in the disordered phases.

Σ 3 (111 ) grain boundary of body-centered cubic Ti-Mo and Ti-V alloys: First-principles and model calculations

NASA Astrophysics Data System (ADS)

Yan, Jia-Yi; Ehteshami, Hossein; Korzhavyi, Pavel A.; Borgenstam, Annika

2017-07-01

The energetics and atomic structures of Σ 3 [1 1 ¯0 ] (111 ) grain boundary (GB) of body-centered cubic (bcc) Ti-Mo and Ti-V alloys are investigated using density-functional-theory calculations and virtual crystal approximation. The electron density in bcc structure and the atomic displacements and excess energy of the GB are correlated to bcc-ω phase stability. Model calculations based on pairwise interplanar interactions successfully reproduce the chemical part of GB energy. The chemical GB energy can be expressed as a sum of excess pairwise interactions between bcc (111) layers, which are obtained from Gaussian elimination of the total energies of a number of periodic structures. The energy associated with the relaxation near the GB is solved by numerical minimization using the derivatives of the excess interactions. Anharmonic interlayer interactions are necessary for obtaining accurate relaxation energy and excess GB volume from model calculations. The effect of GB on vibrational spectrum is also investigated. Segregation energies of B and Y to a substitutional site on the GB plane are calculated. Preliminary results suggest that Y tends to segregate, while B tends to antisegregate.

Structural and magnetic properties of FexNi100-x alloys synthesized using Al as a reducing metal

NASA Astrophysics Data System (ADS)

Srakaew, N.; Jantaratana, P.; Nipakul, P.; Sirisathitkul, C.

2017-08-01

Iron-nickel (Fe-Ni) alloys comprising nine different compositions were rapidly synthesized from the redox reaction using aluminum foils as the reducing metal. Compared with conventional chemical syntheses, this simple approach is relatively safe and allows control over the alloy morphology and magnetic behavior as a function of the alloy composition with minimal oxidation. For alloys having low (10%-30%) Fe content the single face-centered cubic (FCC) FeNi3 phase was formed with nanorods aligned in the (1 1 1) crystalline direction on the cluster surface. This highly anisotropic morphology gradually disappeared as the Fe content was raised to 40%-70% with the alloy structure possessing a mixture of FCC FeNi3 and body-centered cubic (BCC) Fe7Ni3. The FCC phase was entirely replaced by the BCC structure upon further increase the Fe content to 80%-90%. The substitution of Ni by Fe in the crystals and the dominance of the BCC phase over the FCC structure gave rise to enhanced magnetization. By contrast, the coercive field decreased as a function of increasing Fe because of the reduction in shape anisotropy and the rise of saturation magnetization.

Metallurgical characterization of new palladium-containing cobalt chromium and nickel chromium alloys

NASA Astrophysics Data System (ADS)

Puri, Raghav

Recently introduced to the market has been an entirely new subclass of casting alloy composition whereby palladium (˜25 wt%) is added to traditional base metal alloys such as CoCr and NiCr. Objectives. The purpose of this study was to evaluate the microstructure and Vickers hardness of two new CoPdCr and one new NiPdCr alloy and compare them to traditional CoCr and NiCr alloys. Methods. The casting alloys investigated were: CoPdCr-A (Noble Crown NF, The Argen Corporation), CoPdCr-I (Callisto CP+, Ivoclar Vivadent), NiPdCr (Noble Crown, Argen), CoCr (Argeloy N.P. Special, Argen), and NiCr (Argeloy N.P. Star, Argen). As-cast cylindrical alloy specimens were mounted in epoxy resin and prepared with standard metallographic procedures, i.e. grinding with successive grades of SiC paper and polishing with alumina suspensions. The alloys were examined with an optical microscope, SEM/EPMA, and XRD to gain insight into their microstructure, composition, and crystal structure. Vickers hardness (VHN) was measured and statistically analyzed by one way ANOVA and Tukey's HSD test (alpha=0.05). Results. Optical microscopy showed a dendritic microstructure for all alloys. The Pd-containing alloys appear to possess a more complex microstructure. SEM/EPMA showed Cr to be rather uniformly distributed in the matrix with palladium tending to be segregated apart from Mo and Ni or Co. Areas of different composition may explain the poor electrochemical results noted in previous studies. XRD suggested the main phase in the Ni-containing solutions was a face centered cubic Ni solid solution, whereas the CoCr exhibited a hexagonal crystal structure that was altered to face centered cubic when Pd was included in the composition. For Vickers hardness, the Co-containing alloys possessed a greater hardness than the Ni-containing alloys. However, the incorporation of Pd in CoCr and NiCr had only a slight effect on microhardness. Conclusion. Overall, the inclusion of palladium increases the

Predicting the Crystal Structure and Phase Transitions in High-Entropy Alloys

NASA Astrophysics Data System (ADS)

King, D. M.; Middleburgh, S. C.; Edwards, L.; Lumpkin, G. R.; Cortie, M.

2015-06-01

High-entropy alloys (HEAs) have advantageous properties compared with other systems as a result of their chemistry and crystal structure. The transition between a face-centered cubic (FCC) and body-centered cubic (BCC) structure in the Al x CoCrFeNi high-entropy alloy system has been investigated on the atomic scale in this work. The Al x CoCrFeNi system, as well as being a useful system itself, can also be considered a model HEA material. Ordering in the FCC structure was investigated, and an order-disorder transition was predicted at ~600 K. It was found that, at low temperatures, an ordered lattice is favored over a truly random lattice. The fully disordered BCC structure was found to be unstable. When partial ordering was imposed (lowering the symmetry), with Al and Ni limited specific sites of the BCC system, the BCC packing was stabilized. Decomposition of the ordered BCC single phase into a dual phase (Al-Ni rich and Fe-Cr rich) is also considered.

Crystal Structural Effect of AuCu Alloy Nanoparticles on Catalytic CO Oxidation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhan, Wangcheng; Wang, Jinglin; Wang, Haifeng

2017-06-07

Controlling the physical and chemical properties of alloy nanoparticles (NPs) is an important approach to optimize NP catalysis. Unlike other tuning knobs, such as size, shape, and composition, crystal structure has received limited attention and not been well understood for its role in catalysis. This deficiency is mainly due to the difficulty in synthesis and fine-tuning of the NPs’ crystal structure. Here, Exemplifying by AuCu alloy NPs with face centered cubic (fcc) and face centered tetragonal (fct) structure, we demonstrate a remarkable difference in phase segregation and catalytic performance depending on the crystal structure. During the thermal treatment in air,more » the Cu component in fcc-AuCu alloy NPs segregates more easily onto the alloy surface as compared to that in fct-AuCu alloy NPs. As a result, after annealing at 250 °C in air for 1 h, the fcc- and fct-AuCu alloy NPs are phase transferred into Au/CuO and AuCu/CuO core/shell structures, respectively. More importantly, this variation in heterostructures introduces a significant difference in CO adsorption on two catalysts, leading to a largely enhanced catalytic activity of AuCu/CuO NP catalyst for CO oxidation. Furthermore, the same concept can be extended to other alloy NPs, making it possible to fine-tune NP catalysis for many different chemical reactions.« less

Corrosion behaviour of Al-Fe-Ti-V medium entropy alloy

NASA Astrophysics Data System (ADS)

Bodunrin, M. O.; Obadele, B. A.; Chown, L. H.; Olubambi, P. A.

2017-12-01

Alloys containing up to four multi-principal elements in equiatomic ratios are referred to as medium entropy alloys (MEA). These alloys have attracted the interest of many researchers due to the superior mechanical properties it offers over the traditional alloys. The design approach of MEA often results to simple solid solution with either body centered cubic; face centered cubic structures or both. As the consideration for introducing the alloys into several engineering application increases, there have been efforts to study the corrosion behaviour of these alloys. Previous reports have shown that some of these alloys are more susceptible to corrosion when compared with traditional alloys due to lack of protective passive film. In this research, we have developed AlFeTiV medium entropy alloys containing two elements (Ti and Al) that readily passivate when exposed to corrosive solutions. The alloys were produced in vacuum arc furnace purged with high purity argon. Open circuit potential and potentiodynamic polarisation tests were used to evaluate the corrosion behaviour of the as-cast AlFeTiV alloy in 3.5 wt% NaCl and 1 M H2SO4. The corrosion performance of the alloy was compared with Ti-6Al-4V alloy tested under similar conditions. The results show that unlike in Ti-6Al-4V alloy, the open circuit potential of the AlFeTiV alloy move towards the negative values in both 3.5 wt% NaCl and 1 M H2SO4 solutions indicating that self-activation occurred rapidly on immersion. Anodic polarisation of the alloys showed that AlFeTiV alloy exhibited a narrow range of passivity in both solutions. In addition, the alloys exhibited lower Ecorr and higher Icorr when compared with traditional Ti-6Al-4V alloy. The traditional Ti-6Al-4V alloy showed superior corrosion resistant to the AlFeTiV alloy in both 3.5 wt.% NaCl and 1 M H2SO4 solutions.

Microstructures and Mechanical Properties of NiTiFeAlCu High-Entropy Alloys with Exceptional Nano-precipitates

NASA Astrophysics Data System (ADS)

Zhang, Yanqiu; Wang, Sibing; Jiang, Shuyong; Zhu, Xiaoming; Sun, Dong

2017-01-01

Three novel NiTiFeAlCu high-entropy alloys, which consist of nano-precipitates with face-centered cubic structure and matrix with body-centered cubic structure, were fabricated to investigate microstructures and mechanical properties. With the increase in Ni and Ti contents, the strength of NiTiFeAlCu alloy is enhanced, while the plasticity of NiTiFeAlCu alloy is lowered. Plenty of dislocations can be observed in the Ni32Ti32Fe12Al12Cu12 high-entropy alloy. The size of nano-precipitates decreases with the increase in Ni and Ti contents, while lattice distortion becomes more and more severe with the increase in Ni and Ti contents. The existence of nano-precipitates, dislocations and lattice distortion is responsible for the increase in the strength of NiTiFeAlCu alloy, but it has an adverse influence on the plasticity of NiTiFeAlCu alloy. Ni20Ti20Fe20Al20Cu20 alloy exhibits the substantial ability of plastic deformation and a characteristic of steady flow at 850 and 1000 °C. This phenomenon is attributed to a competition between the increase in the dislocation density induced by plastic strain and the decrease in the dislocation density due to the dynamic recrystallization.

Lattice matched crystalline substrates for cubic nitride semiconductor growth

DOEpatents

Norman, Andrew G; Ptak, Aaron J; McMahon, William E

2015-02-24

Disclosed embodiments include methods of fabricating a semiconductor layer or device and devices fabricated thereby. The methods include, but are not limited to, providing a substrate having a cubic crystalline surface with a known lattice parameter and growing a cubic crystalline group III-nitride alloy layer on the cubic crystalline substrate by coincident site lattice matched epitaxy. The cubic crystalline group III-nitride alloy may be prepared to have a lattice parameter (a') that is related to the lattice parameter of the substrate (a). The group III-nitride alloy may be a cubic crystalline In.sub.xGa.sub.yAl.sub.1-x-yN alloy. The lattice parameter of the In.sub.xGa.sub.yAl.sub.1-x-yN or other group III-nitride alloy may be related to the substrate lattice parameter by (a')= 2(a) or (a')=(a)/ 2. The semiconductor alloy may be prepared to have a selected band gap.

Thermal expansion in FeCrCoNiGa high-entropy alloy from theory and experiment

NASA Astrophysics Data System (ADS)

Huang, Shuo; Vida, Ádám; Li, Wei; Molnár, Dávid; Kyun Kwon, Se; Holmström, Erik; Varga, Béla; Károly Varga, Lajos; Vitos, Levente

2017-06-01

First-principle alloy theory and key experimental techniques are applied to determine the thermal expansion of FeCrCoNiGa high-entropy alloy. The magnetic transition, observed at 649 K, is accompanied by a significant increase in the thermal expansion coefficient. The phase stability is analyzed as a function of temperature via the calculated free energies accounting for the structural, magnetic, electronic, vibrational and configurational contributions. The single- and polycrystal elastic modulus for the ferro- and paramagnetic states of the face-centered and body-centered cubic phases are presented. By combining the measured and theoretically predicted temperature-dependent lattice parameters, we reveal the structural and magnetic origin of the observed anomalous thermal expansion behavior.

Chemical Insights into the Design and Development of Face-Centered Cubic Ruthenium Catalysts for Fischer-Tropsch Synthesis.

PubMed

Li, Wei-Zhen; Liu, Jin-Xun; Gu, Jun; Zhou, Wu; Yao, Si-Yu; Si, Rui; Guo, Yu; Su, Hai-Yan; Yan, Chun-Hua; Li, Wei-Xue; Zhang, Ya-Wen; Ma, Ding

2017-02-15

Ruthenium is a promising low-temperature catalyst for Fischer-Tropsch synthesis (FTS). However, its scarcity and modest specific activity limit its widespread industrialization. We demonstrate here a strategy for tuning the crystal phase of catalysts to expose denser and active sites for a higher mass-specific activity. Density functional theory calculations show that upon CO dissociation there are a number of open facets with modest barrier available on the face-centered cubic (fcc) Ru but only a few step edges with a lower barrier on conventional hexagonal-closest packed (hcp) Ru. Guided by theoretical calculations, water-dispersible fcc Ru catalysts containing abundant open facets were synthesized and showed an unprecedented mass-specific activity in the aqueous-phase FTS, 37.8 mol CO ·mol Ru -1 ·h -1 at 433 K. The mass-specific activity of the fcc Ru catalysts with an average size of 6.8 nm is about three times larger than the previous best hcp catalyst with a smaller size of 1.9 nm and a higher specific surface area. The origin of the higher mass-specific activity of the fcc Ru catalysts is identified experimentally from the 2 orders of magnitude higher density of the active sites, despite its slightly higher apparent barrier. Experimental results are in excellent agreement with prediction of theory. The great influence of the crystal phases on site distribution and their intrinsic activities revealed here provides a rationale design of catalysts for higher mass-specific activity without decrease of the particle size.

Body centered cubic magnesium niobium hydride with facile room temperature absorption and four weight percent reversible capacity.

PubMed

Tan, XueHai; Wang, Liya; Holt, Chris M B; Zahiri, Beniamin; Eikerling, Michael H; Mitlin, David

2012-08-21

We have synthesized a new metastable metal hydride with promising hydrogen storage properties. Body centered cubic (bcc) magnesium niobium hydride (Mg(0.75)Nb(0.25))H(2) possesses 4.5 wt% hydrogen gravimetric density, with 4 wt% being reversible. Volumetric hydrogen absorption measurements yield an enthalpy of hydride formation of -53 kJ mol(-1) H(2), which indicates a significant thermodynamic destabilization relative to the baseline -77 kJ mol(-1) H(2) for rutile MgH(2). The hydrogenation cycling kinetics are remarkable. At room temperature and 1 bar hydrogen it takes 30 minutes to absorb a 1.5 μm thick film at sorption cycle 1, and 1 minute at cycle 5. Reversible desorption is achieved in about 60 minutes at 175 °C. Using ab initio calculations we have examined the thermodynamic stability of metallic alloys with hexagonal close packed (hcp) versus bcc crystal structure. Moreover we have analyzed the formation energies of the alloy hydrides that are bcc, rutile or fluorite.

Metallurgical characterization of experimental Ag-based soldering alloys.

PubMed

Ntasi, Argyro; Al Jabbari, Youssef S; Silikas, Nick; Al Taweel, Sara M; Zinelis, Spiros

2014-10-01

To characterize microstructure, hardness and thermal properties of experimental Ag-based soldering alloys for dental applications. Ag12Ga (AgGa) and Ag10Ga5Sn (AgGaSn) were fabricated by induction melting. Six samples were prepared for each alloy and microstructure, hardness and their melting range were determined by, scanning electron microscopy, energy dispersive X-ray (EDX) microanalysis, X-ray diffraction (XRD), Vickers hardness testing and differential scanning calorimetry (DSC). Both alloys demonstrated a gross dendritic microstructure while according to XRD results both materials consisted predominately of a Ag-rich face centered cubic phase The hardness of AgGa (61 ± 2) was statistically lower than that of AgGaSn (84 ± 2) while the alloys tested showed similar melting range of 627-762 °C for AgGa and 631-756 °C for AgGaSn. The experimental alloys tested demonstrated similar microstructures and melting ranges. Ga and Sn might be used as alternative to Cu and Zn to modify the selected properties of Ag based soldering alloys.

Tailoring magnetic behavior of CoFeMnNiX (X = Al, Cr, Ga, and Sn) high entropy alloys by metal doping

DOE PAGES

Zuo, Tingting; Gao, Michael C.; Ouyang, Lizhi; ...

2017-03-07

Magnetic materials with excellent performances are desired for functional applications. Based on the high-entropy effect, a system of CoFeMnNiX (X = Al, Cr, Ga, and Sn) magnetic alloys are designed and investigated. The dramatic change in phase structures from face-centered-cubic (FCC) to ordered body-centered-cubic (BCC) phases, caused by adding Al, Ga, and Sn in CoFeMnNiX alloys, originates from the potent short-range chemical order in the liquid state predicted by ab initio molecular dynamics (AIMD) simulations. This phase transition leads to the significant enhancement of the saturation magnetization (M s), e.g., the CoFeMnNiAl alloy has M s of 147.86 Am 2/kg.more » In conclusion, first-principles density functional theory (DFT) calculations on the electronic and magnetic structures reveal that the anti-ferromagnetism of Mn atoms in CoFeMnNi is suppressed especially in the CoFeMnNiAl HEA because Al changes the Fermi level and itinerant electron-spin coupling that lead to ferromagnetism.« less

The Formation of Fe/Mg Smectite Under Mildly Acidic Conditions on Early Mars

NASA Technical Reports Server (NTRS)

Sutter, Brad; Golden, D. C.; Ming, Douglas W.; Niles, P. B.

2011-01-01

The detection of Fe/Mg smectites and carbonate in Noachian and early Hesperian terrain of Mars has been used to suggest that neutral to mildly alkaline conditions prevailed during the early history of Mars. However, if early Mars was neutral to moderately alkaline with a denser CO2 atmosphere than today, then large carbonates deposits should be more widely detected in Noachian terrain. The critical question is: Why have so few carbonate deposits been detected compared to Fe/Mg smectites? We suggest that Fe/Mg smectites on early Mars formed under mildly acidic conditions, which would inhibit the extensive formation of carbonate deposits. The goal of this work is to evaluate the formation of Fe/Mg smectites under mildly acidic conditions. The stability of smectites under mildly acidic conditions is attributed to elevated Fe/Mg activities that inhibit smectite dissolution. Beidelite and saponite have been shown to form from hydrothermal alteration of basaltic glass at pH 3.5-4.0 in seawater solutions. Nontronite is also known to be stable in mildly acidic systems associated with mafic and ultramafic rock. Nontronite was shown to form in acid sulfate soils in the Bangkok Plain, Thailand due to oxidation of Fe-sulfides that transformed saponite to nontronite. Smectite is known to transform to kaolinite in naturally acid soils due to selective leaching of Mg. However, if Mg removal is limited, then based on equilibrium relationships, the dissolution of smectite should be minimized. If Fe and Mg solution activities are sufficiently high, such as might be found in a low water/rock ratio system that is poorly drained, smectite could form and remain stable under mildly acidic conditions on Mars. The sources of mild acidity on early Mars includes elevated atmospheric CO2 levels, Fe-hydrolysis reactions, and the presence of volcanic SO2 aerosols. Equilibrium calculations dictate that water equilibrated with an early Mars CO2 atmosphere at 1 to 4 bar yields a pH of 3.6 to 3

A Successful Synthesis of the CoCrFeNiAl0.3 Single-Crystal, High-Entropy Alloy by Bridgman Solidification

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, S. G.; Zhang, S. F.; Gao, M. C.

2013-08-22

For the first time, a face-centered-cubic, single-crystal CoCrFeNiAl{sub 0.3} (designated as Al0.3), high-entropy alloy (HEA) was successfully synthesized by the Bridgman solidification (BS) method, at an extremely low withdrawal velocity through a constant temperature gradient, for which it underwent two BS steps. Specially, at the first BS step, the alloy sample underwent several morphological transitions accompanying the crystal growth from the melt. This microstructure evolves from as-cast dendrites, to equiaxed grains, and then to columnar crystals, and last to the single crystal. In particular, at the equiaxed-grain region, some visible annealing twins were observed, which indicates a low stacking faultmore » energy of the Al0.3 alloy. Although a body-centered- cubic CoCrFeNiAl (Al1) HEA was also prepared under the same conditions, only a single columnar-crystal structure with instinctively preferential crystallographic orientations was obtained by the same procedure. A similar morphological transition from dendrites to equiaxed grains occurred at the equiaxed-grain region in Al1 alloy, but the annealing twins were not observed probably because a higher Al addition leads to a higher stacking fault energy for this alloy.« less

The measurement of the stacking fault energy in copper, nickel and copper-nickel alloys

NASA Technical Reports Server (NTRS)

Leighly, H. P., Jr.

1982-01-01

The relationship of hydrogen solubility and the hydrogen embrittlement of high strength, high performance face centered cubic alloys to the stacking fault energy of the alloys was investigated. The stacking fault energy is inversely related to the distance between the two partial dislocations which are formed by the dissociation of a perfect dislocation. The two partial dislocations define a stacking fault in the crystal which offers a region for hydrogen segregation. The distance between the partial dislocations is measured by weak beam, dark field transmission electron microscopy. The stacking fault energy is calculated. Pure copper, pure nickel and copper-nickel single crystals are used to determine the stacking fault energy.

Invariant Deformation Element Model Interpretation to the Crystallography of Diffusional Body-Centered-Cube to Face-Centered-Cube Phase Transformations

NASA Astrophysics Data System (ADS)

Liu, Hongwei; Liu, Jiangwen; Su, Guangcai; Li, Weizhou; Zeng, Jianmin; Hu, Zhiliu

2012-10-01

The crystallography of body-centered-cube to face-centered cube (bcc-to-fcc) diffusion phase transformations in a duplex stainless steel and a Cu-Zn alloy, including long axis, orientation relationship (OR), habit plane (HP), and dislocation spacing, is successfully interpreted with one-step rotation from the Bain lattice relationship by applying a simplified invariant line (IL) analysis. It is proposed that the dislocation slipping direction in the matrix plays an important role in controlling the crystallography of precipitation.

Beyond Atomic Sizes and Hume-Rothery Rules: Understanding and Predicting High-Entropy Alloys

DOE PAGES

Troparevsky, M. Claudia; Morris, James R.; Daene, Markus; ...

2015-09-03

High-entropy alloys constitute a new class of materials that provide an excellent combination of strength, ductility, thermal stability, and oxidation resistance. Although they have attracted extensive attention due to their potential applications, little is known about why these compounds are stable or how to predict which combination of elements will form a single phase. Here, we present a review of the latest research done on these alloys focusing on the theoretical models devised during the last decade. We discuss semiempirical methods based on the Hume-Rothery rules and stability criteria based on enthalpies of mixing and size mismatch. To provide insightsmore » into the electronic and magnetic properties of high-entropy alloys, we show the results of first-principles calculations of the electronic structure of the disordered solid-solution phase based on both Korringa Kohn Rostoker coherent potential approximation and large supercell models of example face-centered cubic and body-centered cubic systems. Furthermore, we discuss in detail a model based on enthalpy considerations that can predict which elemental combinations are most likely to form a single-phase high-entropy alloy. The enthalpies are evaluated via first-principles high-throughput density functional theory calculations of the energies of formation of binary compounds, and therefore it requires no experimental or empirically derived input. Finally, the model correctly accounts for the specific combinations of metallic elements that are known to form single-phase alloys while rejecting similar combinations that have been tried and shown not to be single phase.« less

Metallurgical characterization of experimental Ag-based soldering alloys

PubMed Central

Ntasi, Argyro; Al Jabbari, Youssef S.; Silikas, Nick; Al Taweel, Sara M.; Zinelis, Spiros

2014-01-01

Aim To characterize microstructure, hardness and thermal properties of experimental Ag-based soldering alloys for dental applications. Materials and methods Ag12Ga (AgGa) and Ag10Ga5Sn (AgGaSn) were fabricated by induction melting. Six samples were prepared for each alloy and microstructure, hardness and their melting range were determined by, scanning electron microscopy, energy dispersive X-ray (EDX) microanalysis, X-ray diffraction (XRD), Vickers hardness testing and differential scanning calorimetry (DSC). Results Both alloys demonstrated a gross dendritic microstructure while according to XRD results both materials consisted predominately of a Ag-rich face centered cubic phase The hardness of AgGa (61 ± 2) was statistically lower than that of AgGaSn (84 ± 2) while the alloys tested showed similar melting range of 627–762 °C for AgGa and 631–756 °C for AgGaSn. Conclusion The experimental alloys tested demonstrated similar microstructures and melting ranges. Ga and Sn might be used as alternative to Cu and Zn to modify the selected properties of Ag based soldering alloys. PMID:25382945

The behaviour of stacking fault energy upon interstitial alloying.

PubMed

Lee, Jee-Yong; Koo, Yang Mo; Lu, Song; Vitos, Levente; Kwon, Se Kyun

2017-09-11

Stacking fault energy is one of key parameters for understanding the mechanical properties of face-centered cubic materials. It is well known that the plastic deformation mechanism is closely related to the size of stacking fault energy. Although alloying is a conventional method to modify the physical parameter, the underlying microscopic mechanisms are not yet clearly established. Here, we propose a simple model for determining the effect of interstitial alloying on the stacking fault energy. We derive a volumetric behaviour of stacking fault energy from the harmonic approximation to the energy-lattice curve and relate it to the contents of interstitials. The stacking fault energy is found to change linearly with the interstitial content in the usual low concentration domain. This is in good agreement with previously reported experimental and theoretical data.

Face-Centred Cubic Iron: Ab Initio Calculations of Sound Velocities in the Lunar Core

NASA Astrophysics Data System (ADS)

Wood, M. C.; Wood, I. G.; Vočadlo, L.

2017-12-01

Studies, such as the reanalysis of the Apollo lunar seismograms [1], have shown that the Moon has undergone differentiation and possesses a small core. The composition of the lunar core is not well constrained, and many compositional models have been suggested including combinations of iron, nickel, and light elements such as sulphur and carbon [e.g. 1, 2, 3, 4], and other more exotic compositions [5]. Additional constraints are crucial to our understanding of the Moon, including its formation, the dynamics of its interior, and a lunar dynamo. We use ab initio molecular dynamics simulations to calculate elastic constants of face-centred cubic (fcc) iron and iron alloys and hence sound velocities at lunar core conditions, at 5-6 GPa and 1,300-1,900 K [3]. The results from these simulations will then be compared with the data from the Apollo seismograms and experimental data to help form a description of the lunar interior. [1] Weber et al. (2011) Science 331, 309-312. [2] Dasgupta et al. (2009) Geochim. Cosmochim. Acta 73, 6678-6692. [3] Antonangeli et al. (2015) Proc. Natl. Acad. Sci. U.S.A. 112, 3916-3919. [4] Righter et al. (2017) Earth Planet. Sci. Lett. 463, 323-332. [5] Wieczorek & Zuber (2002) Lunar Planet. Sci. 33, abstract 1384.

Comparison of the magnetic properties of metastable hexagonal close-packed Ni nanoparticles with those of the stable face-centered cubic Ni nanoparticles.

PubMed

Jeon, Yoon Tae; Moon, Je Yong; Lee, Gang Ho; Park, Jeunghee; Chang, Yongmin

2006-01-26

We report the first magnetic study of pure and metastable hexagonal close-packed (hcp) Ni nanoparticles (sample 1). We also produced stable face-centered cubic (fcc) Ni nanoparticles, as mixtures with the hcp Ni nanoparticles (samples 2 and 3). We compared the magnetic properties of the hcp Ni nanoparticles with those of the fcc Ni nanoparticles by observing the evolution of magnetic properties from those of the hcp Ni nanoparticles to those of the fcc Ni nanoparticles as the number of fcc Ni nanoparticles increased from sample 1 to sample 3. The blocking temperature (T(B)) of the hcp Ni nanoparticles is approximately 12 K for particle diameters ranging between 8.5 and 18 nm, whereas those of the fcc Ni nanoparticles are 250 and 270 K for average particle diameters of 18 and 26 nm, respectively. The hcp Ni nanoparticles seem to be antiferromagnetic for T < T(B) and paramagnetic for T > T(B). This is very different from the fcc Ni nanoparticles, which are ferromagnetic for T < T(B) and superparamagnetic for T > T(B). This unusual magnetic state of the metastable hcp Ni nanoparticles is likely related to their increased bond distance (2.665 angstroms), compared to that (2.499 angstroms) of the stable fcc Ni nanoparticles.

Nanocrystalline high-entropy alloy (CoCrFeNiAl 0.3 ) thin-film coating by magnetron sputtering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liao, Weibing; Lan, Si; Gao, Libo

High-entropy CoCrFeNiAl0.3 alloy thin films were prepared by magnetron sputtering technique. The thin film surface was very smooth and homogeneous. The synchrotron X-ray experiment confirmed that (111) type of texture existed in the thin film, and the structure was face-centered cubic nanocrystals with a minor content of ordered NiAl-type body-centered cubic structures. Interestingly, the elastic modulus of the thin film was nearly the same to the bulk single-crystal counterpart, however, the nanohardness is about four times of the bulk single-crystal counterpart. It was found that the high hardness was due to the formation of nanocrystal structure inside the thin filmsmore » and the preferred growth orientation, which could be promising for applications in micro fabrication and advanced coating technologies.« less

Formation of met-cars and face-centered cubic structures. Thermodynamically or kinetically controlled

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wei, S.; Guo, B.C.; Deng, H.T.

1994-05-18

On the basis of a series of experimental studies from our laboratory, it is well established that metallocarbohedrenes, or Met-Cars for short, are a stable class of cluster materials. To account for their exceptional stability, we initially proposed a pentagonal dodecahedron structure. This cage-like structure is consistent with all the experimental findings. In general, there are two possible structures that can be developed in these metal-carbon systems, i.e., Met-Cars and cubes. Since only one structural pattern is generally observed for one particular cluster system, it has been suggested that their thermodynamical stabilities might be responsible for the selective formation ofmore » specific structures, e.g., Met-Cars or fcc structures. Herein, we present new experimental results on the system of Nb[sub m]C[sub n] under various conditions. It is shown that the experimental conditions are extremely critical for the formation of either Met-Cars or cubic structures, as predicted by Reddy and Khanma. Moreover, the new data show that the cubic structures do not develop on top of Met-Cars, but rather, they grow independently. The experiments were performed by using both time-of-flight and quadrupole mass spectrometer techniques coupled with a laser vaporization source. 23 refs., 1 fig.« less

Dependence of phase configurations, microstructures and magnetic properties of iron-nickel (Fe-Ni) alloy nanoribbons on deoxidization temperature in hydrogen

NASA Astrophysics Data System (ADS)

Jing, Panpan; Liu, Mengting; Pu, Yongping; Cui, Yongfei; Wang, Zhuo; Wang, Jianbo; Liu, Qingfang

2016-11-01

Iron-nickel (Fe-Ni) alloy nanoribbons were reported for the first time by deoxidizing NiFe2O4 nanoribbons, which were synthesized through a handy route of electrospinning followed by air-annealing at 450 °C, in hydrogen (H2) at different temperatures. It was demonstrated that the phase configurations, microstructures and magnetic properties of the as-deoxidized samples closely depended upon the deoxidization temperature. The spinel NiFe2O4 ferrite of the precursor nanoribbons were firstly deoxidized into the body-centered cubic (bcc) Fe-Ni alloy and then transformed into the face-centered cubic (fcc) Fe-Ni alloy of the deoxidized samples with the temperature increasing. When the deoxidization temperature was in the range of 300 ~ 500 °C, although each sample possessed its respective morphology feature, all of them completely reserved the ribbon-like structures. When it was further increased to 600 °C, the nanoribbons were evolved completely into the fcc Fe-Ni alloy nanochains. Additionally, all samples exhibited typical ferromagnetism. The saturation magnetization (Ms) firstly increased, then decreased, and finally increased with increasing the deoxidization temperature, while the coercivity (Hc) decreased monotonously firstly and then basically stayed unchanged. The largest Ms (~145.7 emu·g-1) and the moderate Hc (~132 Oe) were obtained for the Fe-Ni alloy nanoribbons with a mixed configuration of bcc and fcc phases.

Dependence of phase configurations, microstructures and magnetic properties of iron-nickel (Fe-Ni) alloy nanoribbons on deoxidization temperature in hydrogen.

PubMed

Jing, Panpan; Liu, Mengting; Pu, Yongping; Cui, Yongfei; Wang, Zhuo; Wang, Jianbo; Liu, Qingfang

2016-11-23

Iron-nickel (Fe-Ni) alloy nanoribbons were reported for the first time by deoxidizing NiFe 2 O 4 nanoribbons, which were synthesized through a handy route of electrospinning followed by air-annealing at 450 °C, in hydrogen (H 2 ) at different temperatures. It was demonstrated that the phase configurations, microstructures and magnetic properties of the as-deoxidized samples closely depended upon the deoxidization temperature. The spinel NiFe 2 O 4 ferrite of the precursor nanoribbons were firstly deoxidized into the body-centered cubic (bcc) Fe-Ni alloy and then transformed into the face-centered cubic (fcc) Fe-Ni alloy of the deoxidized samples with the temperature increasing. When the deoxidization temperature was in the range of 300 ~ 500 °C, although each sample possessed its respective morphology feature, all of them completely reserved the ribbon-like structures. When it was further increased to 600 °C, the nanoribbons were evolved completely into the fcc Fe-Ni alloy nanochains. Additionally, all samples exhibited typical ferromagnetism. The saturation magnetization (M s ) firstly increased, then decreased, and finally increased with increasing the deoxidization temperature, while the coercivity (H c ) decreased monotonously firstly and then basically stayed unchanged. The largest M s (~145.7 emu·g -1 ) and the moderate H c (~132 Oe) were obtained for the Fe-Ni alloy nanoribbons with a mixed configuration of bcc and fcc phases.

Temperature and Time Constraints on Dissolution, Fe-Mg Exchange and Zoning between Relict Forsterite and Chondrule Melt - Implications for Thermal History of Chondrules

NASA Astrophysics Data System (ADS)

Ustunisik, G. K.; Ebel, D. S. S.; Walker, D.

2016-12-01

The chemical and textural characteristics of different generations of relict olivine grains in chondrules record the fact that chondrules were re-melted. Mineral dissolution, Fe-Mg exchange, and zoning within the relict crystals constrain the T-t aspects of this re-melting process. Here, we performed isothermal and dynamic cooling experiments at LDEO of Columbia University. For each run, a cubic crystal of known dimensions of Mogok forsterite (Fo99) was placed in synthetic Type IIA chondrule mesostasis with 4.92 wt% FeO (TLiq 1315ºC). Pressed pellets of this mixture were hung on Pt-wire loops and inserted in vertical Deltech furnace where CO-CO2 gas mixtures kept fO2 IW-1. For isothermal experiments, each charge was heated to 1428ºC, 1350ºC, 1250ºC, and 1150ºC and was held there from 20 mins to several days (>3 days) before drop-quenching into cold water. The dynamic crystallization experiments were held at 1428ºC for 20 mins, cooled at rates of 75ºC, 722ºC, and 1444ºC/hr to 1000ºC and then water quenched. X-ray-CT and EMPA at AMNH were used to image the partially resorbed/zoned olivines in 3-D before and after each run to observe textural evolution of the crystal shapes and volumes and to determine chemical changes. The isothermal experiments at 1150 and 1250ºC for 20 mins, produced no bulk FeO diffusion into the Mogok forsterite. Very minor Fe-Mg exchange at the crystal rims gives slight MgO zoning within the nearby melt. With increasing duration (1 hr and 22 hrs), at 1250ºC, embayments of melt form into the rims of the crystal (amplified at 22 hrs) with significant Fe-Mg exchange. FeO content of Mogok increased with major MgO zonation within nearby melt. At 1150ºC, the same increase in FeO in Mogok and zonation in nearby glass could only be achieved in >3 days experiment. At high Ts (1428ºC) in 20 min run, 75 volume % of Mogok forsterite has been dissolved into the melt. Resorption erodes the Fe-Mg exchange at the rims of the crystal. At longer

Improved magnetic and electrical properties of Cu doped Fe-Ni invar alloys synthesized by chemical reduction technique

NASA Astrophysics Data System (ADS)

Ahmad, Sajjad; Ziya, Amer Bashir; Ashiq, Muhammad Naeem; Ibrahim, Ather; Atiq, Shabbar; Ahmad, Naseeb; Shakeel, Muhammad; Khan, Muhammad Azhar

2016-12-01

Fe-Ni-Cu invar alloys of various compositions (Fe65Ni35-xCux, x=0, 0.2, 0.6, 1, 1.4 and 1.8) were synthesized via chemical reduction route. These alloys were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and vibrating sample magnetometry (VSM) techniques. The XRD analysis revealed the formation of face centered cubic (fcc) structure. The lattice parameter and the crystallite size of the investigated alloys were calculated and the line broadening indicated the nano-crystallites size of alloy powder. The particle size was estimated from SEM and it decreases by the incorporation of Cu and found to be in the range of 24-40 nm. The addition of Cu in these alloys appreciably enhances the saturation magnetization and it increases from 99 to 123 emu/g. Electrical conductivity has been improved with Cu addition. The thermal conductivity was calculated using the Wiedemann-Franz law.

Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys

NASA Astrophysics Data System (ADS)

Zhao, Shijun; Weber, William J.; Zhang, Yanwen

2017-11-01

Recently developed concentrated solid solution alloys (CSAs) are shown to have improved performance under irradiation that depends strongly on the number of alloying elements, alloying species, and their concentrations. In contrast to conventional dilute alloys, CSAs are composed of multiple principal elements situated randomly in a simple crystalline lattice. As a result, the intrinsic disorder has a profound influence on energy dissipation pathways and defect evolution when these CSAs are subjected to energetic particle irradiation. Extraordinary irradiation resistance, including suppression of void formation by two orders of magnitude at an elevated temperature, has been achieved with increasing compositional complexity in CSAs. Unfortunately, the loss of translational invariance associated with the intrinsic chemical disorder poses great challenges to theoretical modeling at the electronic and atomic levels. Based on recent computer simulation results for a set of novel Ni-containing, face-centered cubic CSAs, we review theoretical modeling progress in handling disorder in CSAs and underscore the impact of disorder on defect dynamics. We emphasize in particular the unique challenges associated with the description of defect dynamics in CSAs.

Nano-twin Mediated Plasticity in Carbon-containing FeNiCoCrMn High Entropy Alloys

DOE PAGES

Wu, Zhenggang; Bei, Hongbin; Parish, Chad M

2015-06-14

Equiatomic FeNiCoCrMn alloy has been reported to exhibit promising strength and ductility at cryogenic temperature and deformation mediated by nano-twining appeared to be one of the main reasons. We use the FeNiCoCrMn alloy as a base alloy to seek further improvement of its mechanical properties by alloying additional elements, i.e., interstitial carbon. Moreover, the effects of carbon on microstructures, mechanical properties and twinning activities were investigated in two different temperatures (77 and 293 K). With addition of 0.5 at% C, the high entropy alloy still remains entirely single phase face-centered cubic (FCC) crystal structure. We found that these materials canmore » be cold rolled and recrystallized to produce a microstructure with equiaxed grains. Both strain hardening rate and strength are enhanced while high uniform elongations to fracture (~70% at 77 K and ~40% at 293 K) are still maintained. The increased strain hardening and strength could be caused by the promptness of deformation twinning in C-containing high entropy alloys.« less

Model forecasting of phase composition of electrolytic alloys Co-Ni-Mn (part 1)

NASA Astrophysics Data System (ADS)

Schmidt, V. V.; Zhikhareva, I. G.

2018-03-01

With the help of four criteria for phase formation, a model forecasting of the phase composition of electrolytic alloy Co-Ni-Mn was carried out; the expected phases were calculated. The boundaries of the chemical content of the metal-solvent (Co) in these phases are determined, depending on the ratio of metal ions in the electrolyte of deposition. Model forecasting of the phase composition of Co-Ni-Mn alloys makes it possible to predict the type and number of Co phases (hexagonal close-packed - HCP-α-Co, face-centered cubic - FCC-β-Co) depending on the mole fraction of the solvent metal (Co). In the first approximation, the forecast allows one to determine the phase and chemical composition of the coating, which corresponds to the specified operational properties.

Effects of temperature on serrated flows of Al 0.5CoCrCuFeNi high-entropy alloy

DOE PAGES

Chen, Shuying; Xie, Xie; Chen, Bilin; ...

2015-08-14

Compression behavior of the Al 0.5CoCrCuFeNi high-entropy alloy (HEA) was studied at different temperatures from 673 K to 873 K at a low strain rate of 5 x 10 –5/s to investigate the temperature effect on the mechanical properties and serration behavior. The face-centered-cubic (fcc) structure is confirmed at the lower temperature of 673 K and 773 K, and a structure of mixed fcc and body-centered cubic (bcc) is identified at a higher temperature of 873 K after compression tests using high-energy synchrotron x-ray diffraction. As a result, by comparing the stress–strain curves at different temperatures, two opposite directions ofmore » serrations types were found, named upward serrations appearing at 673 K and 773 K and downward serrations at 873 K, which may be due to dynamic strain aging.« less

Microstructure of As-cast Co-Cr-Mo Alloy Prepared by Investment Casting

NASA Astrophysics Data System (ADS)

Park, Jong Bum; Jung, Kyung-Hwan; Kim, Kang Min; Son, Yong; Lee, Jung-Il; Ryu, Jeong Ho

2018-04-01

The microstructure of a cobalt-base alloy (Co-Cr-Mo) obtained by an investment casting process was studied. This alloy complies with the ASTM F75 standard and is widely used in the manufacturing of orthopedic implants owing to its high strength, good corrosion resistance, and excellent biocompatibility. This work focuses on the resulting microstructures arising from normal industrial environmental conditions. The characterization of the samples was carried out using optical microscopy, field emission scanning electron microscopy and energy-dispersive spectroscopy. In this study, the as-cast microstructure is an γ-Co (face-centered cubic) dendritic matrix with the presence of a secondary phase, such as M23C6 carbides precipitated at grain boundaries and interdendritic zones. These precipitates are the main strengthening mechanism in this type of alloy. Other minority phases, such as the σ phase, were also detected, and their presence could be linked to the manufacturing process and environment.

Effect of interstitial and substitution alloying elements on the intrinsic stacking fault energy of nanocrystalline fcc-iron by atomistic simulation study

NASA Astrophysics Data System (ADS)

Mohammadzadeh, Mina; Mohammadzadeh, Roghayeh

2017-11-01

The stacking fault energy (SFE) is an important parameter in the deformation mechanism of face centered cubic (fcc) iron-based alloy. In this study, the effect of interstitial (C and N) and substitution (Nb and Ti) alloying elements on the intrinsic SFE (ISFE) of nanocrystalline iron were investigated via molecular dynamics (MD) simulation. The modified embedded atom method (MEAM) inter-atomic potential was used in the MD simulations. The results demonstrate a strong dependence of ISFE with addition of interstitial alloying elements but only a mild increase in ISFE with addition of substitution alloying elements in the composition range of 0 < {CNb, CTi} < 3 (at%). Moreover, it is shown that alloying of fcc iron with N decreases ISFE, whereas it increases significantly by addition of carbon element [0 < {CC, CN} < 3.5 (at%)]. The simulation method employed in this work shows reasonable agreement with some published experimental/calculated data.

Microstructural Evolution of AlCoCrFeNiSi High-Entropy Alloy Powder during Mechanical Alloying and Its Coating Performance

PubMed Central

Fu, Ming; Xiong, Wei

2018-01-01

High-entropy alloys (HEAs) are promising structural materials due to their excellent comprehensive performances. The use of mechanically alloyed powders to deposit HEA coatings through atmospheric plasma spraying (APS) is an effective approach that can broaden the application areas of the HEAs. In this paper, a ductility–brittleness AlCoCrFeNiSi system was chosen as an object of study, and the detailed evolution of the surface morphology, particle size distribution, and microstructure of the powder during mechanical alloying was investigated. An AlCoCrFeNiSi HEA coating was deposited using powder milled for 10 h, which can be used as an ideal feedstock for APS. The surface morphology, microstructure, microhardness, and wear behavior of the coating at room temperature were investigated. The results showed that as the milling time increased, the particle size first increased, and then decreased. At the milling time of 10 h, simple body-centered cubic (BCC) and face-centered cubic (FCC) solid solution phases were formed. After spraying, the lamellar structure inside a single particle disappeared. An ordered BCC phase was detected, and the diffraction peaks of the Si element also disappeared, which indicates that phase transformation occurred during plasma spraying. A transmission electron microscopy analysis showed that nanometer crystalline grains with a grain size of about 30 nm existed in the APS coating. For the coating, an average microhardness of 612 ± 41 HV was obtained. Adhesive wear, tribo-oxidation wear, and slight abrasion wear took place during the wear test. The coating showed good wear resistance, with a volume wear rate of 0.38 ± 0.08 × 10−4 mm3·N−1·m−1, which makes it a promising coating for use in abrasive environments. PMID:29473872

Ab initio elastic tensor of cubic Ti0.5Al0.5N alloys: Dependence of elastic constants on size and shape of the supercell model and their convergence

NASA Astrophysics Data System (ADS)

Tasnádi, Ferenc; Odén, M.; Abrikosov, Igor A.

2012-04-01

In this study we discuss the performance of the special quasirandom structure (SQS) method in predicting the elastic properties of B1 (rocksalt) Ti0.5Al0.5N alloy. We use a symmetry-based projection technique, which gives the closest cubic approximate of the elastic tensor and allows us to align the SQSs of different shapes and sizes for a comparison in modeling elastic tensors. We show that the derived closest cubic approximate of the elastic tensor converges faster with respect to SQS size than the elastic tensor itself. That establishes a less demanding computational strategy to achieve convergence for the elastic constants. We determine the cubic elastic constants (Cij) and Zener's type elastic anisotropy (A) of Ti0.5Al0.5N. Optimal supercells, which capture accurately both the configurational disorder and cubic symmetry of elastic tensor, result in C11=447 GPa, C12=158 GPa, and C44=203 GPa with 3% of error and A=1.40 with 6% of error. In addition, we establish the general importance of selecting proper SQS with symmetry arguments to reliably model elasticity of alloys. We suggest the calculation of nine elastic tensor elements: C11, C22, C33, C12, C13, C23, C44, C55, and C66, to analyze the performance of SQSs and predict elastic constants of cubic alloys. The described methodology is general enough to be extended for alloys with other symmetry at arbitrary composition.

The Symmetry and Packing Fraction of the Body Centered Tetragonal Structure

ERIC Educational Resources Information Center

Dunlap, Richard A.

2012-01-01

It is shown that for different ratios of lattice parameters, "c/a," the body centered tetragonal structure may be view as body centered tetragonal, body centered cubic, face centered cubic or hexagonal. This illustrates that the apparent symmetry of a lattice depends on the choice of the conventional unit cell.

Linear complexions: Confined chemical and structural states at dislocations

NASA Astrophysics Data System (ADS)

Kuzmina, M.; Herbig, M.; Ponge, D.; Sandlöbes, S.; Raabe, D.

2015-09-01

For 5000 years, metals have been mankind’s most essential materials owing to their ductility and strength. Linear defects called dislocations carry atomic shear steps, enabling their formability. We report chemical and structural states confined at dislocations. In a body-centered cubic Fe-9 atomic percent Mn alloy, we found Mn segregation at dislocation cores during heating, followed by formation of face-centered cubic regions but no further growth. The regions are in equilibrium with the matrix and remain confined to the dislocation cores with coherent interfaces. The phenomenon resembles interface-stabilized structural states called complexions. A cubic meter of strained alloy contains up to a light year of dislocation length, suggesting that linear complexions could provide opportunities to nanostructure alloys via segregation and confined structural states.

Emission properties of body-centered cubic elemental metal photocathodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Tuo; Rickman, Benjamin L., E-mail: brickm2@uic.edu; Schroeder, W. Andreas

2015-04-07

A first principles analysis of photoemission is developed to explain the lower than expected rms transverse electron momentum measured using the solenoid scan technique for the body-centered cubic Group Vb (V, Nb, and Ta) and Group VIb (Cr, Mo, and W) metallic photocathodes. The density functional theory based analysis elucidates the fundamental role that the electronic band structure (and its dispersion) plays in determining the emission properties of solid-state photocathodes and includes evaluation of work function anisotropy using a thin-slab method.

Effects of Ni content on nanocrystalline Fe-Co-Ni ternary alloys synthesized by a chemical reduction method

NASA Astrophysics Data System (ADS)

Chokprasombat, Komkrich; Pinitsoontorn, Supree; Maensiri, Santi

2016-05-01

Magnetic properties of Fe-Co-Ni ternary alloys could be altered by changing of the particle size, elemental compositions, and crystalline structures. In this work, Fe50Co50-xNix nanoparticles (x=10, 20, 40, and 50) were prepared by the novel chemical reduction process. Hydrazine monohydrate was used as a reducing agent under the concentrated basic condition with the presence of poly(vinylpyrrolidone). We found that the nanoparticles were composed of Fe, Co and Ni with compositions according to the molar ratio of the metal sources. Interestingly, the particles were well-crystalline at the as-prepared state without post-annealing at high temperature. Increasing Ni content resulted in phase transformation from body centered cubic (bcc) to face centered cubic (fcc). For the fcc phase, the average particle size decreased when increased the Ni content; the Fe50Ni50 nanoparticles had the smallest average size with the narrowest size distribution. In additions, the particles exhibited ferromagnetic properties at room temperature with the coercivities higher than 300 Oe, and the saturation magnetiation decreased with increasing Ni content. These results suggest that the structural and magnetic properties of Fe-Co-Ni alloys could be adjusted by varying the Ni content.

Stacking-fault strengthening of biomedical Co-Cr-Mo alloy via multipass thermomechanical processing.

PubMed

Yamanaka, Kenta; Mori, Manami; Sato, Shigeo; Chiba, Akihiko

2017-09-07

The strengthening of metallic biomaterials, such as Co-Cr-Mo and titanium alloys, is of crucial importance to the improvement of the durability of orthopedic implants. In the present study, we successfully developed a face-centered cubic (fcc) Co-Cr-Mo alloy with an extremely high yield strength (1400 MPa) and good ductility (12%) by multipass hot-rolling, which is suitable for industrial production, and examined the relevant strengthening mechanisms. Using an X-ray diffraction line-profile analysis, we revealed that a substantial increase in the number of stacking faults (SFs) in the fcc γ-matrix occurred at a greater height reduction (r), while physical modeling demonstrated that the contribution of the accumulated SFs (i.e., the reduction in SF spacing) with an increase in r successfully explains the entire strengthening behavior of the hot-rolled alloy. The present study sheds light on the importance of the SF strengthening mechanism, and will help to guide the design and manufacturing strategy for the high-strength Co-Cr-Mo alloys used in highly durable medical devices.

Structure determination of the ordered (2 × 1) phase of NiSi surface alloy on Ni(111) using low-energy electron diffraction

NASA Astrophysics Data System (ADS)

Sazzadur Rahman, Md.; Amirul Islam, Md.; Saha, Bidyut Baran; Nakagawa, Takeshi; Mizuno, Seigi

2015-12-01

The (2 × 1) structure of the two-dimensional nickel silicide surface alloy on Ni(111) was investigated using quantitative low-energy electron diffraction analysis. The unit cell of the determined silicide structure contains one Si and one Ni atom, corresponding to a chemical formula of NiSi. The Si atoms adopt substitutional face-centered cubic hollow sites on the Ni(111) substrate. The Ni-Si bond lengths were determined to be 2.37 and 2.34 Å. Both the alloy surface and the underlying first layers of Ni atoms exhibit slight corrugation. The Ni-Si interlayer distance is smaller than the Ni-Ni interlayer distance, which indicates that Si atoms and underlying Ni atoms strongly interact.

Volume collapse phase transitions in cerium-praseodymium alloys under high pressure

DOE PAGES

Perreault, Christopher S.; Velisavljevic, Nenad; Samudrala, Gopi K.; ...

2018-06-08

Cerium-12at%Praseodymium(Ce 0.88Pr 0.12) and Ce-50at%Praseodymium(Ce 0.50Pr 0.50) alloy samples that contain a random solid-solution of Ce (4f1 (J=5/2)) and Pr (4f2 (J=4)) localized f-states have been studied by angle dispersive x-ray diffraction in a diamond anvil cell to a pressure of 65 GPa and 150 GPa respectively using a synchrotron source. Ce 0.88Pr 0.12 alloy crystallizes in a face-centered cubic (γ-phase) structure at ambient conditions, while Ce 0.50Pr 0.50 alloy crystallizes in the double hexagonal close packed (dhcp) structure at ambient conditions. Two distinct volume collapse transitions are observed in Ce 0.88Pr 0.12 alloy at 1.5 GPa and 18 GPamore » with volume change of 8.5% and 3% respectively. In contrast, Ce 0.50Pr 0.50 alloy shows only a single volume collapse of 5.6% at 20 GPa on phase transformation to α-Uranium structure under high pressure. Electrical transport measurements under high pressure show anomalies in electrical resistance at phase transitions for both compositions of this alloy.« less

Volume collapse phase transitions in cerium-praseodymium alloys under high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perreault, Christopher S.; Velisavljevic, Nenad; Samudrala, Gopi K.

Cerium-12at%Praseodymium(Ce 0.88Pr 0.12) and Ce-50at%Praseodymium(Ce 0.50Pr 0.50) alloy samples that contain a random solid-solution of Ce (4f1 (J=5/2)) and Pr (4f2 (J=4)) localized f-states have been studied by angle dispersive x-ray diffraction in a diamond anvil cell to a pressure of 65 GPa and 150 GPa respectively using a synchrotron source. Ce 0.88Pr 0.12 alloy crystallizes in a face-centered cubic (γ-phase) structure at ambient conditions, while Ce 0.50Pr 0.50 alloy crystallizes in the double hexagonal close packed (dhcp) structure at ambient conditions. Two distinct volume collapse transitions are observed in Ce 0.88Pr 0.12 alloy at 1.5 GPa and 18 GPamore » with volume change of 8.5% and 3% respectively. In contrast, Ce 0.50Pr 0.50 alloy shows only a single volume collapse of 5.6% at 20 GPa on phase transformation to α-Uranium structure under high pressure. Electrical transport measurements under high pressure show anomalies in electrical resistance at phase transitions for both compositions of this alloy.« less

Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr

DOE PAGES

Zhao, Shijun; Osetsky, Yuri; Zhang, Yanwen

2017-02-13

In single-phase concentrated solid-solution alloys (CSAs), including high entropy alloys (HEAs), remarkable mechanical properties are exhibited, as well as extraordinary corrosion and radiation resistance compared to pure metals and dilute alloys. But, the mechanisms responsible for these properties are unknown in many cases. In this work, we employ ab initio molecular dynamics based on density functional theory to study the diffusion of interstitial atoms in Ni and Ni-based face-centered cubic CSAs including NiFe, NiCo and NiCoCr. We model the defect trajectories over >100 ps and estimate tracer diffusion coefficients, correlation factors and activation energies. Furthermore, we found that the diffusionmore » mass transport in CSAs is not only slower than that in pure components, i.e. sluggish diffusion, but also chemically non-homogeneous. The results obtained here can be used in understanding and predicting the atomic segregation and phase separation in CSAs under irradiation conditions.« less

Cyclic strain rate effects in fatigued face-centred and body-centred cubic metals

NASA Astrophysics Data System (ADS)

Mughrabi, Haël

2013-09-01

The present work deals mainly with the effect and the use of strain rate and temperature changes during cyclic deformation as a means to obtain valuable information on the thermally activated dislocation glide processes, based on the assessment of reversible changes of the thermal effective stress and of transient changes of the athermal stress. The importance of closed-loop testing in true plastic strain control with constant cyclic plastic strain rate throughout the cycle is explained and emphasized, especially with respect to the case of strain rate sensitive materials. Stress responses of face-centred cubic and body-centred cubic (bcc) metals to cyclic strain rate changes are presented to illustrate that the deformation modes of these two classes of materials differ characteristically at temperatures below that the so-called knee temperature of bcc metals. When such tests are performed in cyclic saturation, the temperature and strain rate dependence of bcc metals can be measured very accurately on one and the same specimen, permitting a thorough analysis of thermal activation.

Understanding the Cu-Zn brass alloys using a short-range-order cluster model: significance of specific compositions of industrial alloys

PubMed Central

Hong, H. L.; Wang, Q.; Dong, C.; Liaw, Peter K.

2014-01-01

Metallic alloys show complex chemistries that are not yet understood so far. It has been widely accepted that behind the composition selection lies a short-range-order mechanism for solid solutions. The present paper addresses this fundamental question by examining the face-centered-cubic Cu-Zn α-brasses. A new structural approach, the cluster-plus-glue-atom model, is introduced, which suits specifically for the description of short-range-order structures in disordered systems. Two types of formulas are pointed out, [Zn-Cu12]Zn1~6 and [Zn-Cu12](Zn,Cu)6, which explain the α-brasses listed in the American Society for Testing and Materials (ASTM) specifications. In these formulas, the bracketed parts represent the 1st-neighbor cluster, and each cluster is matched with one to six 2nd-neighbor Zn atoms or with six mixed (Zn,Cu) atoms. Such a cluster-based formulism describes the 1st- and 2nd-neighbor local atomic units where the solute and solvent interactions are ideally satisfied. The Cu-Ni industrial alloys are also explained, thus proving the universality of the cluster-formula approach in understanding the alloy selections. The revelation of the composition formulas for the Cu-(Zn,Ni) industrial alloys points to the common existence of simple composition rules behind seemingly complex chemistries of industrial alloys, thus offering a fundamental and practical method towards composition interpretations of all kinds of alloys. PMID:25399835

Understanding the Cu-Zn brass alloys using a short-range-order cluster model: Significance of specific compositions of industrial alloys

DOE PAGES

Hong, H. L.; Wang, Q.; Dong, C.; ...

2014-11-17

Metallic alloys show complex chemistries that are not yet understood so far. It has been widely accepted that behind the composition selection lies a short-range-order mechanism for solid solutions. The present paper addresses this fundamental question by examining the face-centered-cubic Cu-Zn α-brasses. A new structural approach, the cluster-plus-glue-atom model, is introduced, which suits specifically for the description of short-range-order structures in disordered systems. Two types of formulas are pointed out, [Zn-Cu 12]Zn 1~6 and [Zn-Cu 12](Zn,Cu) 6, which explain the α-brasses listed in the American Society for Testing and Materials (ASTM) specifications. In these formulas, the bracketed parts represent themore » 1 st-neighbor cluster, and each cluster is matched with one to six 2 nd-neighbor Zn atoms or with six mixed (Zn,Cu) atoms. Such a cluster-based formulism describes the 1 st- and 2 nd-neighbor local atomic units where the solute and solvent interactions are ideally satisfied. The Cu-Ni industrial alloys are also explained, thus proving the universality of the cluster-formula approach in understanding the alloy selections. As a result, the revelation of the composition formulas for the Cu-(Zn,Ni) industrial alloys points to the common existence of simple composition rules behind seemingly complex chemistries of industrial alloys, thus offering a fundamental and practical method towards composition interpretations of all kinds of alloys.« less

MUTLI-OBJECTIVE OPTIMIZATION OF MICROSTRUCTURE IN WROUGHT MAGNESIUM ALLOYS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Radhakrishnan, Balasubramaniam; Gorti, Sarma B; Simunovic, Srdjan

2013-01-01

The microstructural features that govern the mechanical properties of wrought magnesium alloys include grain size, crystallographic texture, and twinning. Several processes based on shear deformation have been developed that promote grain refinement, weakening of the basal texture, as well as the shift of the peak intensity away from the center of the basal pole figure - features that promote room temperature ductility in Mg alloys. At ORNL, we are currently exploring the concept of introducing nano-twins within sub-micron grains as a possible mechanism for simultaneously improving strength and ductility by exploiting a potential dislocation glide along the twin-matrix interface amore » mechanism that was originally proposed for face-centered cubic materials. Specifically, we have developed an integrated modeling and optimization framework in order to identify the combinations of grain size, texture and twin spacing that can maximize strength-ductility combinations. A micromechanical model that relates microstructure to material strength is coupled with a failure model that relates ductility to a critical shear strain and a critical hydrostatic stress. The micro-mechanical model is combined with an optimization tool based on genetic algorithm. A multi-objective optimization technique is used to explore the strength-ductility space in a systematic fashion and identify optimum combinations of the microstructural parameters that will simultaneously maximize the strength-ductility in the alloy.« less

Tailoring the physical properties of Ni-based single-phase equiatomic alloys by modifying the chemical complexity

DOE PAGES

Jin, Ke; Sales, Brian C.; Stocks, George Malcolm; ...

2016-02-01

We discovered that equiatomic alloys (e.g. high entropy alloys) have recently attracted considerable interest due to their exceptional properties, which might be closely related to their extreme disorder induced by the chemical complexity. To understand the effects of chemical complexity on their fundamental physical properties, a family of (eight) Ni-based, face-center-cubic (FCC), equiatomic alloys, extending from elemental Ni to quinary high entropy alloys, has been synthesized, and their electrical, thermal, and magnetic properties are systematically investigated in the range of 4–300 K by combining experiments with ab initio Korring-Kohn-Rostoker coherent-potential-approximation (KKR-CPA) calculations. The scattering of electrons is significantly increased duemore » to the chemical (especially magnetic) disorder. It has weak correlation with the number of elements but strongly depends on the type of elements. Thermal conductivities of the alloys are largely lower than pure metals, primarily because the high electrical resistivity suppresses the electronic thermal conductivity. Moreover, the temperature dependence of the electrical and thermal transport properties is further discussed, and the magnetization of five alloys containing three or more elements is measured in magnetic fields up to 4 T.« less

Microstructure and Mechanical Properties in Gamma(face-centered cubic) + Gamma Prime(L12) Precipitation-Strengthened Cobalt-based Superalloys

NASA Astrophysics Data System (ADS)

Bocchini, Peter J.

High-temperature structural alloys for aerospace and energy applications have long been dominated by Ni-based superalloys, whose high-temperature strength and creep resistance can be attributed to a two-phase microstructure consisting of a large volume fraction of ordered gamma'(L12)-precipitates embedded in a disordered gamma(f.c.c.)-matrix. These alloys exhibit excellent mechanical behavior and thermal stability, but after decades of incremental improvement, are nearing the theoretical limit of their operating temperatures. In 2006, an analogous gamma(f.c.c.) + gamma'(L12) microstructure was identified in the Co-Al-W ternary system with liquidus and solidus temperatures 50-150 °C higher than conventional Ni-based superalloys. The work herein focuses on assessing the effects of alloying additions on microstructure and mechanical behavior in an effort to lay the foundations for understanding this emerging alloy system. A variety of Co-based superalloys are investigated in order to study fundamental materials properties and to address key engineering challenges. Coarsening rate constants and temporal exponents are measured for gamma'(L1 2)-precipitates in a ternary Co-Al-W alloy aged at 650 °C and 750 °C. A series of Co-Al-W-B-Zr alloys are cast to study the influence of segregation of B and Zr to grain boundaries (GBs) on mechanical properties. Co-Ni-Al-W-Ti alloys with various amounts of Al, W, and Ti are cast in order to fabricate Co-based superalloys with decreased density and increased gamma'(L1 2)-solvus temperature. 2-D dislocation dynamics modeling is employed to predict how gamma'(L12)-precipitate size and volume fraction affect the mechanical properties of Ni- and Co-based superalloys. Compositional information such as phase concentrations, partitioning behavior, and GB segregation are measured with local electrode atom probe (LEAP) tomography in alloys with fine microstructures and with scanning electron microscope (SEM) electron dispersive x

Thermal stability of the microstructure of an aged Nb-Zr-C alloy

NASA Technical Reports Server (NTRS)

Uz, Mehmet; Titran, Robert H.

1990-01-01

The effects of thermal aging with and without an applied stress on the microstructure of a Nb-Zr-C alloy containing 0.9 wt percent Zr and 0.06 wt percent C were studied. Chemical analysis, metallographic examination, energy dispersive x-ray spectra of the bulk material, and chemical and x-ray analyses of the phase-extracted residue were used to characterize the microstructure. The samples examined were from a creep strength study involving hot and cold working, and various combinations of exposure to temperatures ranging from 1350 to 1755 K with and without applied load for times as long as 34,000 plus hours. The results showed that the initial microstructure consisted primarily of orthorombic precipitates of Nb sub 2 C which were partially or completely transformed to face-centered cubic carbides of nb and Zr, (Zr, Nb)C, upon prolonged exposure to elevated temperatures. Furthermore, it was found that the microstructure of the alloy is extremely stable owing to the very finely distributed precipitates throughout its matrix and along the grain boundaries. The lattice parameters of the cubic carbides were determed to vary from 0.458 to 0.465 nm as the Zr/Nb ratio varied from 38/62 to 75/25.

Local Chemical Ordering and Negative Thermal Expansion in PtNi Alloy Nanoparticles.

PubMed

Li, Qiang; Zhu, He; Zheng, Lirong; Fan, Longlong; Wang, Na; Rong, Yangchun; Ren, Yang; Chen, Jun; Deng, Jinxia; Xing, Xianran

2017-12-13

An atomic insight into the local chemical ordering and lattice strain is particular interesting to recent emerging bimetallic nanocatalysts such as PtNi alloys. Here, we reported the atomic distribution, chemical environment, and lattice thermal evolution in full-scale structural description of PtNi alloy nanoparticles (NPs). The different segregation of elements in the well-faceted PtNi nanoparticles is convinced by extended X-ray absorption fine structure (EXAFS). Atomic pair distribution function (PDF) study evidences the coexistence of the face-centered cubic and tetragonal ordering parts in the local environment of PtNi nanoparticles. Further reverse Monte Carlo (RMC) simulation with PDF data obviously exposed the segregation as Ni and Pt in the centers of {111} and {001} facets, respectively. Layer-by-layer statistical analysis up to 6 nm for the local atomic pairs revealed the distribution of local tetragonal ordering on the surface. This local coordination environment facilitates the distribution of heteroatomic Pt-Ni pairs, which plays an important role in the negative thermal expansion of Pt 41 Ni 59 NPs. The present study on PtNi alloy NPs from local short-range coordination to long-range average lattice provides a new perspective on tailoring physical properties in nanomaterials.

Study of the transformation sequence on a high temperature martensitic transformation Ni-Mn-Ga-Co shape memory alloy

NASA Astrophysics Data System (ADS)

Recarte, V.; Pérez-Landazábal, J. I.; Sánchez-Alarcos, V.; Rodríguez-Velamazán, J. A.

2014-11-01

Ni-Mn-Ga alloys show the highest magnetic-field-induced strain among ferromagnetic shape memory alloys. A great effort is being done in this alloy system to increase the application temperature range. In this sense, the addition of small amounts of Cobalt to NiMnGa alloys has been proved to increase the MT temperatures through the increase of the electron per atom relation (e/a). In this work, the analysis of the crystal structure of the present phases and the phase transformations has been performed on a Ni-Mn-Ga-Co alloy by neutron diffraction measurements from 10 K to 673 K. The study has been completed by means of calorimetric and magnetic measurements. On cooling the alloy undergoes a martensitic transformation from a face centered cubic structure to a nonmodulated tetragonal martensite. The appearance of intermartensite transformations can be disregarded in the whole temperature range below the martensitic transformation. However, a jump in the unit-cell volume of the tetragonal martensite has been observed at 325 K. Since this temperature is close to the Curie temperature of the alloy both, the structural and magnetic contributions are taken into account to explain the results.

Electrical conductivity and phase diagram of binary alloys. 21: The system palladium-chromium

NASA Technical Reports Server (NTRS)

Grube, G.; Knabe, R.

1985-01-01

Pd-Cr alloys were investigated by thermal analysis, hardness measurements, X-ray analysis, microscopic examination of etched pieces, and temperature-resistance curves of the solid alloys. Only one compound, Pd2Cr3, m, 1389 deg, is formed. It possesses a cubic face centered lattice and forms with excess Pd a series of solid solutions with a minimum m.p. at 45 atoms% Pd. Hardness maximum appears at the Pd2Cr3 point. Pd2Cr3 forms no solid solutions with Cr but eutectic point appears at 25 atoms% Pd, m. 1320 deg. The sp. resistance of pure Cr in an atom of H, indicates no allotropic forms. Cr2O3 is solid in molten Cr. Pure Cr melts at 1890 plus or minus 10 deg but Cr contg. Cr2O3 starts to melt at 1770 to 1790 deg.

Effect of Al content on structure and mechanical properties of the Al{sub x}CrNbTiVZr (x = 0; 0.25; 0.5; 1) high-entropy alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yurchenko, N.Yu.

2016-11-15

In present study, structure and mechanical properties of the Al{sub x}CrNbTiVZr (x = 0; 0.25; 0.5; 1) high-entropy alloys after arc melting and annealing at 1200 °C for 24 h are investigated. The CrNbTiVZr alloy is composed of body centered cubic (bcc) and C15 (face centered cubic) Laves phases while the Al{sub x}CrNbTiVZr (x = 0.25; 0.5; 1) alloys consist of bcc and two C14 (hexagonal close packed) Laves phases with different chemical compositions. Thermodynamic modeling predicts existence of two phases – bcc and C15 Laves phase and broadening of single bcc phase field due to Al addition. The densitymore » of the alloys decreases with the increase of Al content. The alloys are found to be extremely brittle at room temperature and 600 °C. The alloys have high strength at temperatures of 800–1000 °C. For example, yield strength at 800 °C increases from 440 MPa for the CrNbTiVZr alloy to 1250 MPa for the AlCrNbTiVZr alloy. The experimental phase composition of the Al{sub x}CrNbTiVZr alloys is compared with predicted equilibrium phases and the factors governing the transformation of C15 to C14 Laves phases due to Al addition to the CrNbTiVZr alloy analyzed. Specific properties of the alloys are compared with other high-entropy alloys and commercial Ni-based superalloys. - Highlights: •Al{sub x}CrNbTiVZr (x = 0; 0.25; 0.5; 1) alloys are arc melted and annealed at 1200 °C. •The CrNbTiVZr alloy has bcc and C15 Laves phases. •The Al-containing alloys are composed of bcc and two C14 Laves phases. •The alloys demonstrate high specific strength at temperatures of 800 °C and 1000 °C. •The strength of the alloys increases in proportion with increase of Al content.« less

High pressure synthesis of a hexagonal close-packed phase of the high-entropy alloy CrMnFeCoNi

NASA Astrophysics Data System (ADS)

Tracy, Cameron L.; Park, Sulgiye; Rittman, Dylan R.; Zinkle, Steven J.; Bei, Hongbin; Lang, Maik; Ewing, Rodney C.; Mao, Wendy L.

2017-05-01

High-entropy alloys, near-equiatomic solid solutions of five or more elements, represent a new strategy for the design of materials with properties superior to those of conventional alloys. However, their phase space remains constrained, with transition metal high-entropy alloys exhibiting only face- or body-centered cubic structures. Here, we report the high-pressure synthesis of a hexagonal close-packed phase of the prototypical high-entropy alloy CrMnFeCoNi. This martensitic transformation begins at 14 GPa and is attributed to suppression of the local magnetic moments, destabilizing the initial fcc structure. Similar to fcc-to-hcp transformations in Al and the noble gases, the transformation is sluggish, occurring over a range of >40 GPa. However, the behaviour of CrMnFeCoNi is unique in that the hcp phase is retained following decompression to ambient pressure, yielding metastable fcc-hcp mixtures. This demonstrates a means of tuning the structures and properties of high-entropy alloys in a manner not achievable by conventional processing techniques.

High pressure synthesis of a hexagonal close-packed phase of the high-entropy alloy CrMnFeCoNi

DOE PAGES

Tracy, Cameron L.; Park, Sulgiye; Rittman, Dylan R.; ...

2017-05-25

High pressure x-ray diffraction measurements reveal that the face-centered cubic (fcc) high-entropy alloy CrMnFeCoNi transforms martensitically to a hexagonal close-packed (hcp) phase at ~14 GPa. We attribute this to suppression of the local magnetic moments, destabilizing the fcc phase. Similar to fcc-to-hcp transformations in Al and the noble gases, this transformation is sluggish, occurring over a range of >40 GPa. But, the behavior of CrMnFeCoNi is unique in that the hcp phase is retained following decompression to ambient pressure, yielding metastable fcc-hcp mixtures.

Experimental Determination of Fe-Mg Interdiffusion Coefficients in Orthopyroxene Using Pulsed Laser Ablation and Nanoscale Thin Films

NASA Astrophysics Data System (ADS)

Ter Heege, J. H.; Dohmen, R.; Becker, H.; Chakraborty, S.

2006-12-01

Fe-Mg interdiffusion in silicate minerals is of interest in petrological studies for determining the closure temperature of geothermometers and for determining cooling rates from compositional profiles. It is also relevant for studies of the physical properties of silicates, such as rheology or electrical conductivity, because knowledge of its dependence on oxygen fugacity can aid in the understanding of point defect chemistry. Compositionally zoned orthopyroxenes are common in meteorites, mantle rocks, lower crustal rocks and a variety of plutonic and volcanic igneous rocks. However, experimental difficulties have precluded direct determination of Fe-Mg diffusion rates in orthopyroxenes so far and the available information comes from (1) Mg tracer diffusion coefficients obtained from isotope tracer studies using enriched ^{25}MgO films [1], (2) calculations of interdiffusion rates based on the (diffusion-controlled) order-disorder kinetics measured in orthopyroxene [2], and (3) indirect estimates from the comparison of diffusion widths in coexisting garnets and olivines, in which Fe-Mg diffusion rates are relatively well known [e.g., 3]. We have directly measured Fe-Mg interdiffusion coefficients parallel to the [001] direction in two natural orthopyroxene single crystals (approximately En95Fs5 and En90Fs10) using diffusion couples consisting of an olivine thin film (Fo30Fa70, typically 20 - 50 nm thick) deposited under vacuum on pre-heated, polished and oriented pyroxene single crystals using a pulsed laser ablation deposition technique. Samples were annealed for 4 - 337 hours at 800 - 1100 °C under atmospheric pressure in a continuous flow of CO + CO2 to control the oxygen fugacity between 10-16 and 10^{-12} bar within the stability field of pyroxene. Film thickness and compositional profiles were measured using Rutherford backscattering Spectroscopy (RBS) on reference and annealed samples, and Fe concentration depth profiles were extracted from the RBS spectra

Effects of Precipitant and pH on Coprecipitation of Nanosized Co-Cr-V Alloy Powders.

PubMed

Chen, Xiaoyu; Li, Yongxia; Huang, Lan; Zou, Dan; Wu, Enxi; Liu, Yanjun; Xie, Yuanyan; Yao, Rui; Liao, Songyi; Wang, Guangrong; Zheng, Feng

2017-09-21

Nanosized Co-Cr-V alloy powders were synthesized via coprecipitation method. Effects of precipitants ((NH₄)₂C₂O₄·H₂O and Na₂CO₃) and pH were investigated by X-ray diffraction (XRD), Zeta potential analyzer, thermogravimetry-differential scanning calorimetry (TG-DSC), inductively coupled plasma-atomic emission spectrometry (ICP-AES) and scanning electron microscopy (SEM). Co-Cr-V alloy powders were consisted of major face-centered cubic Co (fcc Co) and minor hexagonal close-packed Co (hcp Co). Grain sizes of precursors and Co-Cr-V alloy powders were increased with pH value (7-10) within the ranges of 3~39 and 39~66 nm, respectively. Rod-like or granular Co-Cr-V alloy particles were assembled by interconnected nanograins. At pH = 7, Na₂CO₃ precipitant was found to be beneficial to maintain the desirable composition of Co-Cr-V powders. It was also found that lower pH favors the maintenance of pre-designed composition, while grain coarsens at higher pH. Effects of variation for precipitant and pH on the morphology and composition of Co-Cr-V alloy powder were discussed in detail and relevant mechanism was further proposed.

Discovery of a Superconducting High-Entropy Alloy

NASA Astrophysics Data System (ADS)

Koželj, P.; Vrtnik, S.; Jelen, A.; Jazbec, S.; Jagličić, Z.; Maiti, S.; Feuerbacher, M.; Steurer, W.; Dolinšek, J.

2014-09-01

High-entropy alloys (HEAs) are multicomponent mixtures of elements in similar concentrations, where the high entropy of mixing can stabilize disordered solid-solution phases with simple structures like a body-centered cubic or a face-centered cubic, in competition with ordered crystalline intermetallic phases. We have synthesized an HEA with the composition Ta34Nb33Hf8Zr14Ti11 (in at. %), which possesses an average body-centered cubic structure of lattice parameter a =3.36 Å. The measurements of the electrical resistivity, the magnetization and magnetic susceptibility, and the specific heat revealed that the Ta34Nb33Hf8Zr14Ti11 HEA is a type II superconductor with a transition temperature Tc≈7.3 K, an upper critical field μ0Hc2≈8.2 T, a lower critical field μ0Hc1≈32 mT, and an energy gap in the electronic density of states (DOS) at the Fermi level of 2Δ ≈2.2 meV. The investigated HEA is close to a BCS-type phonon-mediated superconductor in the weak electron-phonon coupling limit, classifying it as a "dirty" superconductor. We show that the lattice degrees of freedom obey Vegard's rule of mixtures, indicating completely random mixing of the elements on the HEA lattice, whereas the electronic degrees of freedom do not obey this rule even approximately so that the electronic properties of a HEA are not a "cocktail" of properties of the constituent elements. The formation of a superconducting gap contributes to the electronic stabilization of the HEA state at low temperatures, where the entropic stabilization is ineffective, but the electronic energy gain due to the superconducting transition is too small for the global stabilization of the disordered state, which remains metastable.

Discovery of a superconducting high-entropy alloy.

PubMed

Koželj, P; Vrtnik, S; Jelen, A; Jazbec, S; Jagličić, Z; Maiti, S; Feuerbacher, M; Steurer, W; Dolinšek, J

2014-09-05

High-entropy alloys (HEAs) are multicomponent mixtures of elements in similar concentrations, where the high entropy of mixing can stabilize disordered solid-solution phases with simple structures like a body-centered cubic or a face-centered cubic, in competition with ordered crystalline intermetallic phases. We have synthesized an HEA with the composition Ta34Nb33Hf8Zr14Ti11 (in at. %), which possesses an average body-centered cubic structure of lattice parameter a=3.36  Å. The measurements of the electrical resistivity, the magnetization and magnetic susceptibility, and the specific heat revealed that the Ta34Nb33Hf8Zr14Ti11 HEA is a type II superconductor with a transition temperature Tc≈7.3  K, an upper critical field μ0H_c2≈8.2  T, a lower critical field μ0Hc1≈32  mT, and an energy gap in the electronic density of states (DOS) at the Fermi level of 2Δ≈2.2  meV. The investigated HEA is close to a BCS-type phonon-mediated superconductor in the weak electron-phonon coupling limit, classifying it as a "dirty" superconductor. We show that the lattice degrees of freedom obey Vegard's rule of mixtures, indicating completely random mixing of the elements on the HEA lattice, whereas the electronic degrees of freedom do not obey this rule even approximately so that the electronic properties of a HEA are not a "cocktail" of properties of the constituent elements. The formation of a superconducting gap contributes to the electronic stabilization of the HEA state at low temperatures, where the entropic stabilization is ineffective, but the electronic energy gain due to the superconducting transition is too small for the global stabilization of the disordered state, which remains metastable.

Cubic martensite in high carbon steel

NASA Astrophysics Data System (ADS)

Chen, Yulin; Xiao, Wenlong; Jiao, Kun; Ping, Dehai; Xu, Huibin; Zhao, Xinqing; Wang, Yunzhi

2018-05-01

A distinguished structural characteristic of martensite in Fe-C steels is its tetragonality originating from carbon atoms occupying only one set of the three available octahedral interstitial sites in the body-centered-cubic (bcc) Fe lattice. Such a body-centered-tetragonal (bct) structure is believed to be thermodynamically stable because of elastic interactions between the interstitial carbon atoms. For such phase stability, however, there has been a lack of direct experimental evidence despite extensive studies of phase transformations in steels over one century. In this Rapid Communication, we report that the martensite formed in a high carbon Fe-8Ni-1.26C (wt%) steel at room temperature induced by applied stress/strain has actually a bcc rather than a bct crystal structure. This finding not only challenges the existing theories on the stability of bcc vs bct martensite in high carbon steels, but also provides insights into the mechanism for martensitic transformation in ferrous alloys.

Cross-slip in face-centered cubic metals: a general Escaig stress-dependent activation energy line tension model

NASA Astrophysics Data System (ADS)

Malka-Markovitz, Alon; Mordehai, Dan

2018-02-01

Cross-slip is a dislocation mechanism by which screw dislocations can change their glide plane. This thermally activated mechanism is an important mechanism in plasticity and understanding the energy barrier for cross-slip is essential to construct reliable cross-slip rules in dislocation models. In this work, we employ a line tension model for cross-slip of screw dislocations in face-centred cubic (FCC) metals in order to calculate the energy barrier under Escaig stresses. The analysis shows that the activation energy is proportional to the stacking fault energy, the unstressed dissociation width and a typical length for cross-slip along the dislocation line. Linearisation of the interaction forces between the partial dislocations yields that this typical length is related to the dislocation length that bows towards constriction during cross-slip. We show that the application of Escaig stresses on both the primary and the cross-slip planes varies the typical length for cross-slip and we propose a stress-dependent closed form expression for the activation energy for cross-slip in a large range of stresses. This analysis results in a stress-dependent activation volume, corresponding to the typical volume surrounding the stressed dislocation at constriction. The expression proposed here is shown to be in agreement with previous models, and to capture qualitatively the essentials found in atomistic simulations. The activation energy function can be easily implemented in dislocation dynamics simulations, owing to its simplicity and universality.

Single-Phase Concentrated Solid-Solution Alloys: Bridging Intrinsic Transport Properties and Irradiation Resistance

DOE PAGES

Jin, Ke; Bei, Hongbin

2018-04-30

Single-phase concentrated solid-solution alloys (SP-CSAs), including high entropy alloys (HEAs), are compositionally complex but structurally simple, and provide a playground of tailoring material properties through modifying their compositional complexity. The recent progress in understanding the compositional effects on the energy and mass transport properties in a series of face-centered-cubic SP-CSAs is the focus of this review. Relatively low electrical and thermal conductivities, as well as small separations between the interstitial and vacancy migration barriers have been generally observed, but largely depend on the alloying constituents. We further discuss the impact of such intrinsic transport properties on their irradiation response; themore » linkage to the delayed damage accumulation, slow defect aggregation, and suppressed irradiation induced swelling and segregation has been presented. We emphasize that the number of alloying elements may not be a critical factor on both transport properties and the defect behaviors under ion irradiations. Furthermore, the recent findings have stimulated novel concepts in the design of new radiation-tolerant materials, but further studies are demanded to enable predictive models that can quantitatively bridge the transport properties to the radiation damage.« less

Single-Phase Concentrated Solid-Solution Alloys: Bridging Intrinsic Transport Properties and Irradiation Resistance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, Ke; Bei, Hongbin

Single-phase concentrated solid-solution alloys (SP-CSAs), including high entropy alloys (HEAs), are compositionally complex but structurally simple, and provide a playground of tailoring material properties through modifying their compositional complexity. The recent progress in understanding the compositional effects on the energy and mass transport properties in a series of face-centered-cubic SP-CSAs is the focus of this review. Relatively low electrical and thermal conductivities, as well as small separations between the interstitial and vacancy migration barriers have been generally observed, but largely depend on the alloying constituents. We further discuss the impact of such intrinsic transport properties on their irradiation response; themore » linkage to the delayed damage accumulation, slow defect aggregation, and suppressed irradiation induced swelling and segregation has been presented. We emphasize that the number of alloying elements may not be a critical factor on both transport properties and the defect behaviors under ion irradiations. Furthermore, the recent findings have stimulated novel concepts in the design of new radiation-tolerant materials, but further studies are demanded to enable predictive models that can quantitatively bridge the transport properties to the radiation damage.« less

Synthesis of NiAu alloy and core-shell nanoparticles in water-in-oil microemulsions

NASA Astrophysics Data System (ADS)

Chiu, Hsin-Kai; Chiang, I.-Chen; Chen, Dong-Hwang

2009-07-01

NiAu alloy nanoparticles with various Ni/Au molar ratios were synthesized by the hydrazine reduction of nickel chloride and hydrogen tetrachloroaurate in the microemulsion system. They had a face-centered cubic structure and a mean diameter of 6-13 nm, decreasing with increasing Au content. As Au nanoparticles did, they showed a characteristic absorption peak at about 520 nm but the intensity decreased with increasing Ni content. Also, they were nearly superparamagnetic, although the magnetization decreased significantly with increasing Au content. Under an external magnetic field, they could be self-organized into the parallel lines. In addition, the core-shell nanoparticles, Ni3Au1@Au, were prepared by the Au coating on the surface of Ni3Au1 alloy nanoparticles. By increasing the hydrogen tetrachloroaurate concentration for Au coating, the thickness of Au shells could be raised and led to an enhanced and red-shifted surface plasmon absorption.

Mechanism of slip and twinning

NASA Technical Reports Server (NTRS)

Rastani, Mansur

1992-01-01

The objectives are to: (1) demonstrate the mechanisms of deformation in body centered cubic (BCC), face centered cubic (FCC), and hexagonal close-packed (HCP)-structure metals and alloys and in some ceramics as well; (2) examine the deformed microstructures (slip lines and twin boundaries) in different grains of metallic and ceramic specimens; and (3) study visually the deformed macrostructure (slip and twin bands) of metals and alloys. Some of the topics covered include: deformation behavior of materials, mechanisms of plastic deformation, slip bands, twin bands, ductile failure, intergranular fracture, shear failure, slip planes, crystal deformation, and dislocations in ceramics.

Linear complexions: Confined chemical and structural states at dislocations.

PubMed

Kuzmina, M; Herbig, M; Ponge, D; Sandlöbes, S; Raabe, D

2015-09-04

For 5000 years, metals have been mankind's most essential materials owing to their ductility and strength. Linear defects called dislocations carry atomic shear steps, enabling their formability. We report chemical and structural states confined at dislocations. In a body-centered cubic Fe-9 atomic percent Mn alloy, we found Mn segregation at dislocation cores during heating, followed by formation of face-centered cubic regions but no further growth. The regions are in equilibrium with the matrix and remain confined to the dislocation cores with coherent interfaces. The phenomenon resembles interface-stabilized structural states called complexions. A cubic meter of strained alloy contains up to a light year of dislocation length, suggesting that linear complexions could provide opportunities to nanostructure alloys via segregation and confined structural states. Copyright © 2015, American Association for the Advancement of Science.

TERNARY ALLOY-CONTAINING PLUTONIUM

DOEpatents

Waber, J.T.

1960-02-23

Ternary alloys of uranium and plutonium containing as the third element either molybdenum or zirconium are reported. Such alloys are particularly useful as reactor fuels in fast breeder reactors. The alloy contains from 2 to 25 at.% of molybdenum or zirconium, the balance being a combination of uranium and plutonium in the ratio of from 1 to 9 atoms of uranlum for each atom of plutonium. These alloys are prepared by melting the constituent elements, treating them at an elevated temperature for homogenization, and cooling them to room temperature, the rate of cooling varying with the oomposition and the desired phase structure. The preferred embodiment contains 12 to 25 at.% of molybdenum and is treated by quenching to obtain a body centered cubic crystal structure. The most important advantage of these alloys over prior binary alloys of both plutonium and uranium is the lack of cracking during casting and their ready machinability.

Evaluation of Ni-Cr-base alloys for SOFC interconnect applications

NASA Astrophysics Data System (ADS)

Yang, Zhenguo; Xia, Guan-Guang; Stevenson, Jeffry W.

To further understand the suitability of Ni-Cr-base alloys for solid oxide fuel cell (SOFC) interconnect applications, three commercial Ni-Cr-base alloys, Haynes 230, Hastelloy S and Haynes 242 were selected and evaluated for oxidation behavior under different exposure conditions, scale conductivity and thermal expansion. Haynes 230 and Hastelloy S, which have a relatively high Cr content, formed a thin scale mainly comprised of Cr 2O 3 and (Mn,Cr,Ni) 3O 4 spinels under SOFC operating conditions, demonstrating excellent oxidation resistance and a high scale electrical conductivity. In contrast, a thick double-layer scale with a NiO outer layer above a chromia-rich substrate was grown on Haynes 242 in moist air or at the air side of dual exposure samples, indicating limited oxidation resistance for the interconnect application. With a face-centered-cubic (FCC) substrate, all three alloys possess a coefficient of thermal expansion (CTE) that is higher than that of candidate ferritic stainless steels, e.g. Crofer22 APU. Among the three alloys, Haynes 242, which is heavily alloyed with W and Mo and contains a low Cr content, demonstrated the lowest average CTE at 13.1 × 10 -6 K -1 from room temperature to 800 °C, but it was also observed that the CTE behavior of Haynes 242 was very non-linear.

Influence of chemical disorder on energy dissipation and defect evolution in advanced alloys

DOE PAGES

Zhang, Yanwen; Jin, Ke; Xue, Haizhou; ...

2016-08-01

We report that historically, alloy development with better radiation performance has been focused on traditional alloys with one or two principal element(s) and minor alloying elements, where enhanced radiation resistance depends on microstructural or nanoscale features to mitigate displacement damage. In sharp contrast to traditional alloys, recent advances of single-phase concentrated solid solution alloys (SP-CSAs) have opened up new frontiers in materials research. In these alloys, a random arrangement of multiple elemental species on a crystalline lattice results in disordered local chemical environments and unique site-to-site lattice distortions. Based on closely integrated computational and experimental studies using a novel setmore » of SP-CSAs in a face-centered cubic structure, we have explicitly demonstrated that increasing chemical disorder can lead to a substantial reduction in electron mean free paths, as well as electrical and thermal conductivity, which results in slower heat dissipation in SP-CSAs. The chemical disorder also has a significant impact on defect evolution under ion irradiation. Considerable improvement in radiation resistance is observed with increasing chemical disorder at electronic and atomic levels. Finally, the insights into defect dynamics may provide a basis for understanding elemental effects on evolution of radiation damage in irradiated materials and may inspire new design principles of radiation-tolerant structural alloys for advanced energy systems.« less

First-principles study of solvent-solute mixed dumbbells in body-centered-cubic tungsten crystals

NASA Astrophysics Data System (ADS)

Suzudo, Tomoaki; Tsuru, Tomohito; Hasegawa, Akira

2018-07-01

Tungsten (W) is considered as a promising candidate for plasma-facing materials for future nuclear fusion devices, and selecting optimal alloying constituents is a critical issue to improve radiation resistance of the W alloys as well as to improve their mechanical properties. We conducted in the current study a series of first-principles calculations for investigating solvent-solute mixed dumbbells in W crystals. The results suggested that titanium (Ti), vanadium (V), and chromium (Cr) are favorable as solutes for W alloys from irradiation-effect perspectives because these elements are expected to promote vacancy-interstitial recombination without causing radiation-induced precipitation that reduces ductility of irradiated materials.

Facet-Dependent Deposition of Highly Strained Alloyed Shells on Intermetallic Nanoparticles for Enhanced Electrocatalysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Chenyu; Sang, Xiahan; Gamler, Jocelyn T. L.

Compressive surface strains can enhance the performance of platinum-based core@shell electrocatalysts for the oxygen reduction reaction (ORR). Bimetallic core@shell nanoparticles (NPs) are widely studied nanocatalysts but often have limited lattice mismatch and surface compositions; investigations of core@shell NPs with greater compositional complexity and lattice misfit are in their infancy. Here, a new class of multimetallic NPs composed of intermetallic cores and random alloy shells is reported. Specifically, face-centered cubic (fcc) Pt- Cu random alloy shells were deposited non-epitaxially on PdCu B2 intermetallic seeds, giving rise to faceted core@shell NPs with highly strained surfaces. In fact, high resolution transmission electron microscopymore » (HRTEM) revealed orientation-dependent surface strains, where the compressive strains were minimal on Pt-Cu {111} facets but greater on {200} facets. These core@shell NPs provide higher specific and mass activities for the ORR when compared to conventional Pt-Cu NPs. Moreover, these intermetallic@random alloy NPs displayed high endurance, undergoing 10,000 cycles with only a slight decay in activity and no apparent structural changes.« less

Facet-Dependent Deposition of Highly Strained Alloyed Shells on Intermetallic Nanoparticles for Enhanced Electrocatalysis

DOE PAGES

Wang, Chenyu; Sang, Xiahan; Gamler, Jocelyn T. L.; ...

2017-08-25

Compressive surface strains can enhance the performance of platinum-based core@shell electrocatalysts for the oxygen reduction reaction (ORR). Bimetallic core@shell nanoparticles (NPs) are widely studied nanocatalysts but often have limited lattice mismatch and surface compositions; investigations of core@shell NPs with greater compositional complexity and lattice misfit are in their infancy. Here, a new class of multimetallic NPs composed of intermetallic cores and random alloy shells is reported. Specifically, face-centered cubic (fcc) Pt- Cu random alloy shells were deposited non-epitaxially on PdCu B2 intermetallic seeds, giving rise to faceted core@shell NPs with highly strained surfaces. In fact, high resolution transmission electron microscopymore » (HRTEM) revealed orientation-dependent surface strains, where the compressive strains were minimal on Pt-Cu {111} facets but greater on {200} facets. These core@shell NPs provide higher specific and mass activities for the ORR when compared to conventional Pt-Cu NPs. Moreover, these intermetallic@random alloy NPs displayed high endurance, undergoing 10,000 cycles with only a slight decay in activity and no apparent structural changes.« less

Powder Metallurgy Processing of a WxTaTiVCr High-Entropy Alloy and Its Derivative Alloys for Fusion Material Applications.

PubMed

Waseem, Owais Ahmed; Ryu, Ho Jin

2017-05-16

The W x TaTiVCr high-entropy alloy with 32at.% of tungsten (W) and its derivative alloys with 42 to 90at.% of W with in-situ TiC were prepared via the mixing of elemental W, Ta, Ti, V and Cr powders followed by spark plasma sintering for the development of reduced-activation alloys for fusion plasma-facing materials. Characterization of the sintered samples revealed a BCC lattice and a multi-phase structure. The selected-area diffraction patterns confirmed the formation of TiC in the high-entropy alloy and its derivative alloys. It revealed the development of C15 (cubic) Laves phases as well in alloys with 71 to 90at.% W. A mechanical examination of the samples revealed a more than twofold improvement in the hardness and strength due to solid-solution strengthening and dispersion strengthening. This study explored the potential of powder metallurgy processing for the fabrication of a high-entropy alloy and other derived compositions with enhanced hardness and strength.

CENTER CONDITIONS AND CYCLICITY FOR A FAMILY OF CUBIC SYSTEMS: COMPUTER ALGEBRA APPROACH.

PubMed

Ferčec, Brigita; Mahdi, Adam

2013-01-01

Using methods of computational algebra we obtain an upper bound for the cyclicity of a family of cubic systems. We overcame the problem of nonradicality of the associated Bautin ideal by moving from the ring of polynomials to a coordinate ring. Finally, we determine the number of limit cycles bifurcating from each component of the center variety.

Significant contribution of stacking faults to the strain hardening behavior of Cu-15%Al alloy with different grain sizes.

PubMed

Tian, Y Z; Zhao, L J; Chen, S; Shibata, A; Zhang, Z F; Tsuji, N

2015-11-19

It is commonly accepted that twinning can induce an increase of strain-hardening rate during the tensile process of face-centered cubic (FCC) metals and alloys with low stacking fault energy (SFE). In this study, we explored the grain size effect on the strain-hardening behavior of a Cu-15 at.%Al alloy with low SFE. Instead of twinning, we detected a significant contribution of stacking faults (SFs) irrespective of the grain size even in the initial stage of tensile process. In contrast, twinning was more sensitive to the grain size, and the onset of deformation twins might be postponed to a higher strain with increasing the grain size. In the Cu-15 at.%Al alloy with a mean grain size of 47 μm, there was a stage where the strain-hardening rate increases with strain, and this was mainly induced by the SFs instead of twinning. Thus in parallel with the TWIP effect, we proposed that SFs also contribute significantly to the plasticity of FCC alloys with low SFE.

Significant contribution of stacking faults to the strain hardening behavior of Cu-15%Al alloy with different grain sizes

PubMed Central

Tian, Y. Z.; Zhao, L. J.; Chen, S.; Shibata, A.; Zhang, Z. F.; Tsuji, N.

2015-01-01

It is commonly accepted that twinning can induce an increase of strain-hardening rate during the tensile process of face-centered cubic (FCC) metals and alloys with low stacking fault energy (SFE). In this study, we explored the grain size effect on the strain-hardening behavior of a Cu-15 at.%Al alloy with low SFE. Instead of twinning, we detected a significant contribution of stacking faults (SFs) irrespective of the grain size even in the initial stage of tensile process. In contrast, twinning was more sensitive to the grain size, and the onset of deformation twins might be postponed to a higher strain with increasing the grain size. In the Cu-15 at.%Al alloy with a mean grain size of 47 μm, there was a stage where the strain-hardening rate increases with strain, and this was mainly induced by the SFs instead of twinning. Thus in parallel with the TWIP effect, we proposed that SFs also contribute significantly to the plasticity of FCC alloys with low SFE. PMID:26582568

Thermophysical properties of Ni-containing single-phase concentrated solid solution alloys

DOE PAGES

Jin, Ke; Mu, Sai; An, Ke; ...

2016-12-27

For this research temperature dependent thermophysical properties, including specific heat capacity, lattice thermal expansion, thermal diffusivity and conductivity, have been systematically studied in Ni and eight Ni-containing single-phase face-centered-cubic concentrated solid solution alloys, at elevated temperatures up to 1273 K. The alloys have similar specific heat values of 0.4–0.5 J·g -1·K -1 at room temperature, but their temperature dependence varies greatly due to Curie and K-state transitions. The lattice, electronic, and magnetic contributions to the specific heat have been separated based on first-principles methods in NiCo, NiFe, Ni-20Cr and NiCoFeCr. The alloys have similar thermal expansion behavior, with the exceptionmore » that NiFe and NiCoFe have much lower thermal expansion coefficient in their ferromagnetic state due to magnetostriction effects. Calculations based on the quasi-harmonic approximation accurately predict the temperature dependent lattice parameter of NiCo and NiFe with < 0.2% error, but underestimated that of Ni-20Cr by 1%, compared to the values determined from neutron diffraction. In addition, all the alloys containing Cr have very similar thermal conductivity, which is much lower than that of Ni and the alloys without Cr, due to the large magnetic disorder.« less

Synthesis, characterization and magnetic properties of nanocrystalline FexNi80-xCo20 ternary alloys

NASA Astrophysics Data System (ADS)

Dalavi, Shankar B.; Theerthagiri, J.; Raja, M. Manivel; Panda, R. N.

2013-10-01

Fe-Ni-Co alloys of various compositions (FexNi80-xCo20,x=20-50) were synthesized by using a sodium borohydride reduction route. The phase purity and crystallite size was ascertained by using powder X-ray diffraction (XRD). The alloys crystallize in the face centered cubic (fcc) structure with lattice parameters, a=3.546-3.558 Å. The XRD line broadening indicates the fine particle nature of the materials. The estimated crystallite sizes were found to be 27.5, 27, 24, and 22.8 nm for x=20, 30, 40, and 50; alloys respectively. Scanning electron micrograph studies indicates particle sizes to be in the range of 83-60 nm for Fe-Ni-Co alloys. The values of saturation magnetization for FexNi80-xCo20 are found to be in the range of 54.3-41.2 emu/g and are significantly lower than the bulk values (175-180 emu/g). The coercivity decreases from 170 to 122 Oe with decrease in Fe content. The observed magnetic behavior has been explained on the basis of size, surface effects, spin canting and the presence of superparamagnetic fractions in the ultrafine materials.

Decomposition of algebraic sets and applications to weak centers of cubic systems

NASA Astrophysics Data System (ADS)

Chen, Xingwu; Zhang, Weinian

2009-10-01

There are many methods such as Gröbner basis, characteristic set and resultant, in computing an algebraic set of a system of multivariate polynomials. The common difficulties come from the complexity of computation, singularity of the corresponding matrices and some unnecessary factors in successive computation. In this paper, we decompose algebraic sets, stratum by stratum, into a union of constructible sets with Sylvester resultants, so as to simplify the procedure of elimination. Applying this decomposition to systems of multivariate polynomials resulted from period constants of reversible cubic differential systems which possess a quadratic isochronous center, we determine the order of weak centers and discuss the bifurcation of critical periods.

First-principles phase stability at high temperatures and pressure in Nb 90Zr 10 alloy

DOE PAGES

Landa, A.; Soderlind, P.

2016-08-18

The phase stability of Nb 90Zr 10 alloy at high temperatures and compression is explored by means of first-principles electronic-structure calculations. Utilizing the self-consistent ab initio lattice dynamics (SCAILD) approach in conjunction with density-functional theory, we show that pressure-induced mechanical instability of the body-centered cubic phase, which results in formation of a rhombohedral phase at around 50 GPa, will prevail significant heating. As a result, the body-centered cubic structure will recover before melting at ~1800 K.

Near-neighbor mixing and bond dilation in mechanically alloyed Cu-Fe

NASA Astrophysics Data System (ADS)

Harris, V. G.; Kemner, K. M.; Das, B. N.; Koon, N. C.; Ehrlich, A. E.; Kirkland, J. P.; Woicik, J. C.; Crespo, P.; Hernando, A.; Garcia Escorial, A.

1996-09-01

Extended x-ray-absorption fine-structure (EXAFS) measurements were used to obtain element-specific, structural, and chemical information of the local environments around Cu and Fe atoms in high-energy ball-milled CuxFe1-x samples (x=0.50 and 0.70). Analysis of the EXAFS data shows both Fe and Cu atoms reside in face-centered-cubic sites where the first coordination sphere consists of a mixture of Fe and Cu atoms in a ratio which reflects the as-prepared stoichiometry. The measured bond distances indicate a dilation in the bonds between unlike neighbors which accounts for the lattice expansion measured by x-ray diffraction. These results indicate that metastable alloys having a positive heat of mixing can be prepared via the high-energy ball-milling process.

Effects of Precipitant and pH on Coprecipitation of Nanosized Co-Cr-V Alloy Powders

PubMed Central

Chen, Xiaoyu; Li, Yongxia; Huang, Lan; Zou, Dan; Wu, Enxi; Liu, Yanjun; Xie, Yuanyan; Yao, Rui; Liao, Songyi; Wang, Guangrong

2017-01-01

Nanosized Co-Cr-V alloy powders were synthesized via coprecipitation method. Effects of precipitants ((NH4)2C2O4·H2O and Na2CO3) and pH were investigated by X-ray diffraction (XRD), Zeta potential analyzer, thermogravimetry-differential scanning calorimetry (TG-DSC), inductively coupled plasma-atomic emission spectrometry (ICP-AES) and scanning electron microscopy (SEM). Co-Cr-V alloy powders were consisted of major face-centered cubic Co (fcc Co) and minor hexagonal close-packed Co (hcp Co). Grain sizes of precursors and Co-Cr-V alloy powders were increased with pH value (7–10) within the ranges of 3~39 and 39~66 nm, respectively. Rod-like or granular Co-Cr-V alloy particles were assembled by interconnected nanograins. At pH = 7, Na2CO3 precipitant was found to be beneficial to maintain the desirable composition of Co-Cr-V powders. It was also found that lower pH favors the maintenance of pre-designed composition, while grain coarsens at higher pH. Effects of variation for precipitant and pH on the morphology and composition of Co-Cr-V alloy powder were discussed in detail and relevant mechanism was further proposed. PMID:28934147

Elastic anomalies in Fe-Cr alloys

NASA Astrophysics Data System (ADS)

Zhang, Hualei; Wang, Guisheng; Punkkinen, Marko P. J.; Hertzman, Staffan; Johansson, Börje; Vitos, Levente

2013-05-01

Using ab initio alloy theory, we determine the elastic parameters of ferromagnetic and paramagnetic Fe1-cCrc (0 ≤ c ≤ 1) alloys in the body centered cubic crystallographic phase. Comparison with the experimental data demonstrates that the employed theoretical approach accurately describes the observed composition dependence of the polycrystalline elastic moduli. The predicted single-crystal elastic constants follow complex anomalous trends, which are shown to originate from the interplay between magnetic and chemical effects. The nonmonotonic composition dependence of the elastic parameters has marked implications on the micro-mechanical properties of ferrite stainless steels.

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

PubMed

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.

Influence of Annealing on Microstructure and Mechanical Properties of a Nanocrystalline CrCoNi Medium-Entropy Alloy

PubMed Central

Schuh, Benjamin; Völker, Bernhard; Todt, Juraj; Kormout, Karoline S.; Schell, Norbert; Hohenwarter, Anton

2018-01-01

An equiatomic CrCoNi medium-entropy alloy was subjected to high-pressure torsion. This process led to a refinement of the microstructure to a grain size of about 50 nm, combined with a strong increase in the materials hardness. Subsequently, the thermodynamic stability of the medium entropy alloy was evaluated by isothermal and isochronal heat treatments. Annealed samples were investigated by scanning and transmission electron microscopy as well as X-ray diffraction, and were subjected to tensile tests to establish microstructure-property relationships. Furthermore, a comparison of mechanical properties with a grade 316L stainless steel was performed in order to evaluate if the CrCoNi alloy is competitive with commercially available structural materials in the nanocrystalline state. A minority phase embedded in the face-centered cubic matrix of the CrCoNi alloy could be observed in multiple annealed states, as well as the as-received and high-pressure torsion processed material. For 200 h of annealing at 500 °C, it was determined that the minority phase has a hexagonal-closed-packed crystal structure. A possible explanation for the formation of the phase is a preferential segregation of Co to stacking faults. PMID:29695142

Observations on the oxidation of Mn-modified Ni-base Haynes 230 alloy under SOFC exposure conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Z Gary; Xia, Gordon; Stevenson, Jeffry W.

2005-07-01

The commercial Ni-base Haynes 230 alloy (Ni-Cr-Mo-W-Mn) was modified with two increased levels of Mn (1 and 2 wt per cent) and evaluated for its oxidation resistance under simulated SOFC interconnect exposure conditions. Oxidation rate, oxide morphology, oxide conductivity and thermal expansion were measured and compared with commercial Haynes 230. It was observed that additions of higher levels of Mn to the bulk alloy facilitated the formation of a bi-layered oxide scale that was comprised of an outer M3O4 (M=Mn, Cr, Ni) spinel-rich layer at the oxide – gas interface over a Cr2O3-rich sub-layer at the metal – oxide interface.more » The modified alloys showed higher oxidation rates and the formation of thicker oxide scales compared to the base alloy. The formation of a spinel-rich top layer improved the scale conductivity, especially during the early stages of the oxidation, but the higher scale growth rate resulted in an increase in the area-specific electrical resistance over time. Due to their face-centered cubic crystal structure, both commercial and modified alloys demonstrated a coefficient of thermal expansion that was higher than that of typical anode-supported and electrolyte-supported SOFCs.« less

Synthesis of fcc Mg-Ti-H alloys by high energy ball milling: Structure and electrochemical hydrogen storage properties

NASA Astrophysics Data System (ADS)

Rousselot, Steeve; Guay, Daniel; Roué, Lionel

Mg-Ti-H alloys were synthesized by high energy ball milling from equimolar mixtures of MgH 2 + TiH 2, MgH 2 + Ti and Mg + TiH 2 in the presence of 10 wt.% Pd. X-ray diffraction analyses combined with Rietveld refinement revealed that after 60 h of milling, all as-milled Mg-Ti-H alloys are made of two face-centered-cubic (fcc) phases, with lattice parameters ∼4.47 and ∼4.25 Å, in different proportions depending on the composition of the initial mixture. The Mg-Ti-H alloys displayed a similar electrochemical behavior, i.e. their hydrogen discharge capacity was highest during the first cycle and then decreased rapidly with cycling. The maximum discharge capacities of the 60 h-milled MgH 2 + TiH 2, MgH 2 + Ti and Mg + TiH 2 materials were 300, 443 and 454 mAh g -1, respectively. No apparent correlation could be established between the maximum discharge capacity of the Mg-Ti-H materials and the two fcc phase proportion.

Phase conversion from hexagonal CuS(y)Se(1-y) to cubic Cu(2-x)S(y)Se(1-y): composition variation, morphology evolution, optical tuning, and solar cell applications.

PubMed

Xu, Jun; Yang, Xia; Yang, Qingdan; Zhang, Wenjun; Lee, Chun-Sing

2014-09-24

In this work, we report a simple and low-temperature approach for the controllable synthesis of ternary Cu-S-Se alloys featuring tunable crystal structures, compositions, morphologies, and optical properties. Hexagonal CuS(y)Se(1-y) nanoplates and face centered cubic (fcc) Cu(2-x)S(y)Se(1-y) single-crystal-like stacked nanoplate assemblies are synthesized, and their phase conversion mechanism is well investigated. It is found that both copper content and chalcogen composition (S/Se atomic ratio) of the Cu-S-Se alloys are tunable during the phase conversion process. Formation of the unique single-crystal-like stacked nanoplate assemblies is resulted from oriented stacking coupled with the Ostwald ripening effect. Remarkably, optical tuning for continuous red shifts of both the band-gap absorption and the near-infrared localized surface plasmon resonance are achieved. Furthermore, the novel Cu-S-Se alloys are utilized for the first time as highly efficient counter electrodes (CEs) in quantum dot sensitized solar cells (QDSSCs), showing outstanding electrocatalytic activity for polysulfide electrolyte regeneration and yielding a 135% enhancement in power conversion efficiency (PCE) as compared to the noble metal Pt counter electrode.

Issues faced by community health centers.

PubMed

Grover, Jane

2009-05-01

Federally qualified health centers face numerous issues with regard to marketplace competition, staffing, and reimbursement streams that assure financial viability. Positioning the dental department of a health center to a high community profile strengthens the health center in professional educational development leading to a pipeline of workforce members, effective dental directors, and innovative fund-raising. A new dental team member developed by the American Dental Association can be utilized in health centers to make all traditional auxiliaries more productive.

Learner-Centered Teaching Style: Comparing Face-to-Face and Online Adult Educators' Commitment Levels

ERIC Educational Resources Information Center

Edwards, Shanda E.

2013-01-01

For at least 50 years, prominent adult learning theorists have recommended that adult educators commit to a learner-centered teaching approach. Extensive teaching styles research has been conducted on face-to-face and online adult educators, albeit separately, to examine their commitment levels to the learner-centered style. In addition, there has…

Investigation of phase stability of novel equiatomic FeCoNiCuZn based-high entropy alloy prepared by mechanical alloying

NASA Astrophysics Data System (ADS)

Soni, Vinay Kumar; Sanyal, S.; Sinha, S. K.

2018-05-01

The present work reports the structural and phase stability analysis of equiatomic FeCoNiCuZn High entropy alloy (HEA) systems prepared by mechanical alloying (MA) method. In this research effort some 1287 alloy combinations were extensively studied to arrive at most favourable combination. FeCoNiCuZn based alloy system was selected on the basis of physiochemical parameters such as enthalpy of mixing (ΔHmix), entropy of mixing (ΔSmix), atomic size difference (ΔX) and valence electron concentration (VEC) such that it fulfils the formation criteria of stable multi component high entropy alloy system. In this context, we have investigated the effect of novel alloying addition in view of microstructure and phase formation aspect. XRD plots of the MA samples shows the formation of stable solid solution with FCC (Face Cantered Cubic) after 20 hr of milling time and no indication of any amorphous or intermetallic phase formation. Our results are in good agreement with calculation and analysis done on the basis of physiochemical parameters during selection of constituent elements of HEA.

Texture evolution and mechanical behaviour of irradiated face-centred cubic metals

NASA Astrophysics Data System (ADS)

Chen, L. R.; Xiao, X. Z.; Yu, L.; Chu, H. J.; Duan, H. L.

2018-02-01

A physically based theoretical model is proposed to investigate the mechanical behaviour and crystallographic texture evolution of irradiated face-centred cubic metals. This model is capable of capturing the main features of irradiated polycrystalline materials including irradiation hardening, post-yield softening and plasticity localization. Numerical results show a good agreement with experimental data for both unirradiated and irradiated stress-strain relationships. The study of crystallographic texture reveals that the initial randomly distributed texture of unirradiated metals under tensile loading can evolve into a mixture of [111] and [100] textures. Regarding the irradiated case, crystallographic texture develops in a different way, and an extra part of [110] texture evolves into [100] and [111] textures. Thus, [100] and [111] textures become dominant more quickly compared with those of the unirradiated case for the reason that [100] and [111]-oriented crystals have higher strength, and their plastic deformation behaviours are more active than other oriented crystals. It can be concluded that irradiation-induced defects can affect both the mechanical behaviour and texture evolution of metals, both of which are closely related to irradiation hardening.

A microwave assisted one-pot route synthesis of bimetallic PtPd alloy cubic nanocomposites and their catalytic reduction for 4-nitrophenol

NASA Astrophysics Data System (ADS)

Zhang, Jian; Gan, Wei; Fu, Xucheng; Hao, Hequn

2017-10-01

We herein report a simple, rapid, and eco-friendly chemical route to the one-pot synthesis of bimetallic PtPd alloy cubic nanocomposites under microwave irradiation. During this process, water was employed as an environmentally benign solvent, while dimethylformamide served as a mild reducing agent, and polyvinylpyrrolidone was used as both a dispersant and a stabilizer. The structure, morphology, and composition of the resulting alloy nanocomposites were examined by x-ray diffraction, transmission electron microscopy, and energy dispersive x-ray spectroscopy. A detailed study was then carried out into the catalytic activity of the PtPd nanocomposites with a Pt:Pd molar ratio of 50:50 in the reduction of 4-nitrophenol (4-NP) by sodium borohydride as a model reaction. Compared with pristine Pt and Pd monometallic nanoparticles (PtNPs and PdNPs), the bimetallic PtPd alloy nanocomposites exhibited enhanced catalytic activities and were readily recyclable in the reduction of 4-NP due to synergistic effects.

Fatigue behavior of ULTIMETRTM alloy: Experiment and theoretical modeling

NASA Astrophysics Data System (ADS)

Jiang, Liang

ULTIMETRTM alloy is a commercial Co-26Cr-9Ni (weight percent) superalloy, which possesses excellent resistance to both wear and corrosion. In order to extend the structural applications of this alloy and improve the fundamental understanding of the fatigue damage mechanisms, stress- and strain-controlled fatigue tests were performed at various temperatures and in different environments. The stress- and strain-life data were developed for the structural design and engineering applications of this material. Fractographic studies characterized the crack-initiation and propagation behavior of the alloy. Microstructure evolution during fatigue was revealed by x-ray diffraction, scanning electron microscopy, and transmission electron microscopy. Specifically, it was found that the metastable face-centered-cubic structure of this alloy in the as-received condition could be transformed into a hexagonal-close-packed structure either under the action of plastic deformation at room temperature, or due to the aging and cyclic deformation at intermediate temperatures. This interesting observation constructed a sound basis for the alloy development. The dominant mechanisms, which control the fatigue behavior of ULTIMET alloy, were characterized. High-speed, high-resolution infrared (IR) thermography, as a non-contact, full-field, and nondestructive technique, was used to characterize the damage during fatigue. The temperature variations during each fatigue cycle, which were due to the thermal-elastic-plastic effect, were observed and related to stress-strain analyses. The temperature evolution during fatigue manifested the cumulative fatigue damage process. A constitutive model was developed to predict thermal and mechanical responses of ULTIMET alloy subjected to cyclic deformation. The predicted cyclic stress-strain responses and temperature variations were found to be in good agreement with the experimental results. In addition, a fatigue life prediction model was developed

Thermal stability comparison of nanocrystalline Fe-based binary alloy pairs

DOE PAGES

Clark, Blythe G.; Hattar, Khalid Mikhiel; Marshall, Michael Thomas; ...

2016-03-24

Here, the widely recognized property improvements of nanocrystalline (NC) materials have generated significant interest, yet have been difficult to realize in engineering applications due to the propensity for grain growth in these interface-dense systems. While traditional pathways to thermal stabilization can slow the mobility of grain boundaries, recent theories suggest that solute segregation in NC alloy can reduce the grain boundary energy such that thermodynamic stabilization is achieved. Following the predictions of Murdock et al., here we compare for the first time the thermal stability of a predicted NC stable alloy (Fe-10at.% Mg) with a predicted non-NC stable alloy (Fe-10at.%more » Cu) using the same processing and characterization methodologies. Results indicate improved thermal stability of the Fe-Mg alloy in comparison to the Fe-Cu, and observed microstructures are consistent with those predicted by Monte Carlo simulations.« less

The role of interstitial binding in radiation induced segregation in W-Re alloys

NASA Astrophysics Data System (ADS)

Gharaee, Leili; Marian, Jaime; Erhart, Paul

2016-07-01

Due to their high strength and advantageous high-temperature properties, tungsten-based alloys are being considered as plasma-facing candidate materials in fusion devices. Under neutron irradiation, rhenium, which is produced by nuclear transmutation, has been found to precipitate in elongated precipitates forming thermodynamic intermetallic phases at concentrations well below the solubility limit. Recent measurements have shown that Re precipitation can lead to substantial hardening, which may have a detrimental effect on the fracture toughness of W alloys. This puzzle of sub-solubility precipitation points to the role played by irradiation induced defects, specifically mixed solute-W interstitials. Here, using first-principles calculations based on density functional theory, we study the energetics of mixed interstitial defects in W-Re, W-V, and W-Ti alloys, as well as the heat of mixing for each substitutional solute. We find that mixed interstitials in all systems are strongly attracted to each other with binding energies of -2.4 to -3.2 eV and form interstitial pairs that are aligned along parallel first-neighbor <111 > strings. Low barriers for defect translation and rotation enable defect agglomeration and alignment even at moderate temperatures. We propose that these elongated agglomerates of mixed-interstitials may act as precursors for the formation of needle-shaped intermetallic precipitates. This interstitial-based mechanism is not limited to radiation induced segregation and precipitation in W-Re alloys but is also applicable to other body-centered cubic alloys.

Bond-order potential for magnetic body-centered-cubic iron and its transferability

NASA Astrophysics Data System (ADS)

Lin, Yi-Shen; Mrovec, M.; Vitek, V.

2016-06-01

We derived and thoroughly tested a bond-order potential (BOP) for body-centered-cubic (bcc) magnetic iron that can be employed in atomistic calculations of a broad variety of crystal defects that control structural, mechanical, and thermodynamic properties of this technologically important metal. The constructed BOP reflects correctly the mixed nearly free electron and covalent bonding arising from the partially filled d band as well as the ferromagnetism that is actually responsible for the stability of the bcc structure of iron at low temperatures. The covalent part of the cohesive energy is determined within the tight-binding bond model with the Green's function of the Schrödinger equation determined using the method of continued fractions terminated at a sufficient level of the moments of the density of states. This makes the BOP an O (N ) method usable for very large numbers of particles. Only d d bonds are included explicitly, but the effect of s electrons on the covalent energy is included via their screening of the corresponding d d bonds. The magnetic part of the cohesive energy is included using the Stoner model of itinerant magnetism. The repulsive part of the cohesive energy is represented, as in any tight-binding scheme, by an empirical formula. Its functional form is physically justified by studies of the repulsion in face-centered-cubic (fcc) solid argon under very high pressure where the repulsion originates from overlapping s and p closed-shell electrons just as it does from closed-shell s electrons in transition metals squeezed into the ion core under the influence of the large covalent d bonding. Testing of the transferability of the developed BOP to environments significantly different from those of the ideal bcc lattice was carried out by studying crystal structures and magnetic states alternative to the ferromagnetic bcc lattice, vacancies, divacancies, self-interstitial atoms (SIAs), paths continuously transforming the bcc structure to

Survey of Portions of the Chromium-Cobalt-Nickel-Molybdenum Quaternary System at 1,200 Degrees C

NASA Technical Reports Server (NTRS)

Rideout, Sheldon Paul; Beck, Paul A

1953-01-01

A survey was made of portions of the chromium-cobalt-nickel-molybdenum quaternary system at 1,200 degrees c by means of microscopic and x-ray diffraction studies. Since the face-centered cubic (alpha) solid solutions form the matrix of almost all practically useful high-temperature alloys, the solid solubility limits of the quaternary alpha phase were determined up to 20 percent molybdenum. The component cobalt-nickel-molybdenum, chromium-cobalt-molybdenum, and chromium-nickel-molybdenum ternary systems were also studied. The survey of these systems was confined to the determination of the boundaries of the face-centered cubic (alpha) solid solutions and of the phases coexisting with alpha at 1,200 degrees c.

Insights on activation enthalpy for non-Schmid slip in body-centered cubic metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hale, Lucas M.; Lim, Hojun; Zimmerman, Jonathan A.

2014-12-18

We use insights gained from atomistic simulation to develop an activation enthalpy model for dislocation slip in body-centered cubic iron. Furthermore, using a classical potential that predicts dislocation core stabilities consistent with ab initio predictions, we quantify the non-Schmid stress-dependent effects of slip. The kink-pair activation enthalpy is evaluated and a model is identified as a function of the general stress state. Thus, our model enlarges the applicability of the classic Kocks activation enthalpy model to materials with non-Schmid behavior.

Phase relations of Fe Ni alloys at high pressure and temperature

NASA Astrophysics Data System (ADS)

Mao, Wendy L.; Campbell, Andrew J.; Heinz, Dion L.; Shen, Guoyin

2006-04-01

Using a diamond anvil cell and double-sided laser-heating coupled with synchrotron X-ray diffraction, we determined phase relations for three compositions of Fe-rich FeNi alloys in situ at high pressure and high temperature. We studied Fe with 5, 15, and 20 wt.% Ni to 55, 62, and 72 GPa, respectively, at temperatures up to ˜3000 K. Ni stabilizes the face-centered cubic phase to lower temperatures and higher pressure, and this effect increases with increasing pressure. Extrapolation of our experimental results for Fe with 15 wt.% Ni suggests that the stable phase at inner core conditions is hexagonal close packed, although if the temperature at the inner core boundary is higher than ˜6400 K, a two phase outer region may also exist. Comparison to previous laser-heated diamond anvil cell studies demonstrates the importance of kinetics even at high temperatures.

Final Report for Department of Energy Grant No. DE-FG02-02ER45997, "Alloy Design of Nanoscale Precipitation Strengthened Alloys: Design of a Heat Treatable Aluminum Alloy Useful to 400C"

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morris E. Fine; Gautam Ghosh; Dieter Isheim

A creep resistant high temperature Al base alloy made by conventional processing procedures is the subject of this research. The Ni-based superalloys have volume fractions of cubic L1{sub 2} phase precipitates near 50%. This is not attainable with Al base alloys and the approach pursued in this research was to add L1{sub 2} structured precipitates to the Al-Ni eutectic alloy, 2.7 at. % Ni-97.3 at. % Al. The eutectic reaction gives platelets of Al{sub 3}Ni (DO{sub 11} structure) in an almost pure Al matrix. The Al{sub 3}Ni platelets give reinforcement strengthening while the L1{sub 2} precipitates strengthen the Al alloymore » matrix. Based on prior research and the extensive research reported here modified cubic L1{sub 2} Al{sub 3}Zr is a candidate. While cubic Al{sub 3}Zr is metastable, the stable phase is tetragonal, only cubic precipitates were observed after 1600 hrs at 425 C and they hardly coarsened at all with time at this temperature. Also addition of Ti retards the cubic to tetragonal transformation; however, a thermodynamically stable precipitate is desired. A very thorough ab initio computational investigation was done on the stability of L1{sub 2} phases of composition, (Al,X){sub 3}(Zr,Ti) and the possible occurrence of tie lines between a stable L1{sub 2} phase and the Al alloy terminal solid solution. Precipitation of cubic (Al{sub (1-x)}Zn{sub x}){sub 3}Zr in Al was predicted by these computations and subsequently observed by experiment (TEM). To test the combined reinforcement-precipitation concept to obtain a creep resistant Al alloy, Zr and Ti were added to the Al-Ni eutectic alloy. Cubic L1{sub 2} precipitates did form. The first and only Al-Ni-Zr-Ti alloy tested for creep gave a steady state creep rate at 375 C of 8 x 10{sup -9} under 20MPa stress. The goal is to optimize this alloy and add Zn to achieve a thermodynamically stable precipitate.« less

Internal Friction of Austenitic Fe-Mn-C-Al Alloys

NASA Astrophysics Data System (ADS)

Lee, Young-Kook; Jeong, Sohee; Kang, Jee-Hyun; Lee, Sang-Min

2017-12-01

The internal friction (IF) spectra of Fe-Mn-C-Al alloys with a face-centered-cubic (fcc) austenitic phase were measured at a wide range of temperature and frequency ( f) to understand the mechanisms of anelastic relaxations occurring particularly in Fe-Mn-C twinning-induced plasticity steels. Four IF peaks were observed at 346 K (73 °C) (P1), 389 K (116 °C) (P2), 511 K (238 °C) (P3), and 634 K (361 °C) (P4) when f was 0.1 Hz. However, when f increased to 100 Hz, whereas P1, P2, and P4 disappeared, only P3 remained without the change in peak height, but with the increased peak temperature. P3 matches well with the IF peak of Fe-high Mn-C alloys reported in the literature. The effects of chemical composition and vacancy (v) on the four IF peaks were also investigated using various alloys with different concentrations of C, Mn, Al, and vacancy. As a result, the defect pair responsible for each IF peak was found as follows: a v-v pair for P1, a C-v pair for P2, a C-C pair for P3, and a C-C-v complex (major effect) + a Mn-C pair (minor effect) for P4. These results showed that the IF peaks of Fe-Mn-C-Al alloys reported previously were caused by the reorientation of C in C-C pairs, not by the reorientation of C in Mn-C pairs.

(Zn,H)-codoped copper oxide nanoparticles via pulsed laser ablation on Cu-Zn alloy in water

PubMed Central

2012-01-01

Nanosized (5 to 10 nm) amorphous and crystalline nanocondensates, i.e., metallic α-phase of Zn-Cu alloy in face-centered cubic structure and (Zn,H)-codoped cuprite (Cu2O) with high-pressure-favored close-packed sublattice, were formed by pulsed laser ablation on bulk Cu65Zn35 in water and characterized by X-ray/electron diffractions and optical spectroscopy. The as-fabricated hybrid nanocondensates are darkish and showed photoluminescence in the whole visible region. Further dwelling of such nanocondensates in water caused progressive formation of a rice-like assembly of (Zn,H)-codoped tenorite (CuO) nanoparticles with (001), (100), and {111} preferred orientations, (111) tilt boundary, yellowish color, and minimum bandgap narrowing down to ca. 2.7 eV for potential photocatalytic applications. PMID:22647312

Exploitation of 3D face-centered cubic mesoporous silica as a carrier for a poorly water soluble drug: influence of pore size on release rate.

PubMed

Zhu, Wenquan; Wan, Long; Zhang, Chen; Gao, Yikun; Zheng, Xin; Jiang, Tongying; Wang, Siling

2014-01-01

The purposes of the present work were to explore the potential application of 3D face-centered cubic mesoporous silica (FMS) with pore size of 16.0nm as a delivery system for poorly soluble drugs and investigate the effect of pore size on the dissolution rate. FMS with different pore sizes (16.0, 6.9 and 3.7nm) was successfully synthesized by using Pluronic block co-polymer F127 as a template and adjusting the reaction temperatures. Celecoxib (CEL), which is a BCS class II drug, was used as a model drug and loaded into FMS with different pore sizes by the solvent deposition method at a drug-silica ratio of 1:4. Characterization using scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transformation infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), nitrogen adsorption, X-ray diffraction (XRD), and differential scanning calorimetry (DSC) was used to systematically investigate the drug loading process. The results obtained showed that CEL was in a non-crystalline state after incorporation of CEL into the pores of FMS-15 with pore size of 16.0nm. In vitro dissolution was carried out to demonstrate the effects of FMS with different pore sizes on the release of CEL. The results obtained indicated that the dissolution rate of CEL from FMS-15 was significantly enhanced compared with pure CEL. This could be explained by supposing that CEL encountered less diffusion resistance and its crystallinity decreased due to the large pore size of 16.0nm and the nanopore channels of FMS-15. Moreover, drug loading and pore size both play an important role in enhancing the dissolution properties for the poorly water-soluble drugs. As the pore size between 3.7 and 16.0nm increased, the dissolution rate of CEL from FMS gradually increased. © 2013.

Ultrathin Au-Alloy Nanowires at the Liquid-Liquid Interface.

PubMed

Chatterjee, Dipanwita; Shetty, Shwetha; Müller-Caspary, Knut; Grieb, Tim; Krause, Florian F; Schowalter, Marco; Rosenauer, Andreas; Ravishankar, Narayanan

2018-03-14

Ultrathin bimetallic nanowires are of importance and interest for applications in electronic devices such as sensors and heterogeneous catalysts. In this work, we have designed a new, highly reproducible and generalized wet chemical method to synthesize uniform and monodispersed Au-based alloy (AuCu, AuPd, and AuPt) nanowires with tunable composition using microwave-assisted reduction at the liquid-liquid interface. These ultrathin alloy nanowires are below 4 nm in diameter and about 2 μm long. Detailed microstructural characterization shows that the wires have an face centred cubic (FCC) crystal structure, and they have low-energy twin-boundary and stacking-fault defects along the growth direction. The wires exhibit remarkable thermal and mechanical stability that is critical for important applications. The alloy wires exhibit excellent electrocatalytic activity for methanol oxidation in an alkaline medium.

Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study

NASA Astrophysics Data System (ADS)

Choi, Won-Mi; Jo, Yong Hee; Sohn, Seok Su; Lee, Sunghak; Lee, Byeong-Joo

2018-01-01

Although high-entropy alloys (HEAs) are attracting interest, the physical metallurgical mechanisms related to their properties have mostly not been clarified, and this limits wider industrial applications, in addition to the high alloy costs. We clarify the physical metallurgical reasons for the materials phenomena (sluggish diffusion and micro-twining at cryogenic temperatures) and investigate the effect of individual elements on solid solution hardening for the equiatomic CoCrFeMnNi HEA based on atomistic simulations (Monte Carlo, molecular dynamics and molecular statics). A significant number of stable vacant lattice sites with high migration energy barriers exists and is thought to cause the sluggish diffusion. We predict that the hexagonal close-packed (hcp) structure is more stable than the face-centered cubic (fcc) structure at 0 K, which we propose as the fundamental reason for the micro-twinning at cryogenic temperatures. The alloying effect on the critical resolved shear stress (CRSS) is well predicted by the atomistic simulation, used for a design of non-equiatomic fcc HEAs with improved strength, and is experimentally verified. This study demonstrates the applicability of the proposed atomistic approach combined with a thermodynamic calculation technique to a computational design of advanced HEAs.

Nanocrystallization of Zr-Cu-Ni-Al-Au glassy alloys during severe plastic deformation

NASA Astrophysics Data System (ADS)

Yamada, Masahiro; Kamisato, Ryo; Yamasaki, Tohru; Adachi, Hiroki; Tsuchiya, Koichi; Yokoyama, Yoshihiko

2014-08-01

A study has been carried out into the formation of nanocrystalline grains during high-pressure torsion (HPT) deformation of Zr65Cu17Ni5Al10Au3 bulk alloys prepared using tilt casting. As a preliminary to this, X-ray diffraction (XRD) and differential scanning calorimetry (DSC) analyses were carried out on as-cast Zr65+xCu17-xNi5Al10Au3 (x=0~5 at.%) and Zr65Cu20Ni5Al10Au3 alloys, in order to determine the effect on the microstructure of the excess Zr content x and the presence of Au. From the XRD patterns, it was determined that all of the alloys had a metallic glassy nature. For Zr65Cu17Ni5Al10Au3, the DSC results indicated the presence of a wide supercooled liquid region between the glass transition temperature (Tg) of 644 K and the crystallization temperature of 763 K, where the stable body-centered tetragonal Zr2Cu phase was formed. In contrast, for the Zr65+xCu17-xNi5Al10Au3 alloys, precipitation of an icosahedral quasicrystalline phase (I-phase) was observed in the supercooled liquid region at about 715 K. HPT deformation of the Zr65Cu17Ni5Al10Au3 alloys was carried out under a high pressure of 5 GPa. Both as-cast specimens and those annealed at Tg-50 K for 90 min were used. Following a single HPT rotation (N=1), transmission electron microscopy identified the presence of face- centered cubic Zr2Ni precipitates in the as-cast alloy, with a size of about 50 nm. For the annealed alloy, a high density of I-phase precipitates with sizes of less than 10 nm was observed following HPT with N=10, indicating that the combination of severe plastic deformation and annealing is effective at producing extremely small grains.

Rotation-limited growth of three-dimensional body-centered-cubic crystals

NASA Astrophysics Data System (ADS)

Tarp, Jens M.; Mathiesen, Joachim

2015-07-01

According to classical grain growth laws, grain growth is driven by the minimization of surface energy and will continue until a single grain prevails. These laws do not take into account the lattice anisotropy and the details of the microscopic rearrangement of mass between grains. Here we consider coarsening of body-centered-cubic polycrystalline materials in three dimensions using the phase field crystal model. We observe, as a function of the quenching depth, a crossover between a state where grain rotation halts and the growth stagnates and a state where grains coarsen rapidly by coalescence through rotation and alignment of the lattices of neighboring grains. We show that the grain rotation per volume change of a grain follows a power law with an exponent of -1.25 . The scaling exponent is consistent with theoretical considerations based on the conservation of dislocations.

Experimental investigation of in-situ transformations of the M 7C3 carbide in the cast Fe-Cr-Ni alloy

NASA Astrophysics Data System (ADS)

Kraposhin, V. S.; Kondrat'ev, S. Yu.; Talis, A. L.; Anastasiadi, G. P.

2017-03-01

The microstructure and the phase composition of a heat-resistant Fe-Cr-Ni alloy (0. 45C-25Cr-35Ni) has been investigated in the cast state and after annealing at 1150°C for 2-100 h. After a 2-h high-temperature annealing, the fragmentation of the crystal structure of the eutectic M 7C3 carbides into domains of 500 nm in size with a partial transition into M 23C6 carbides is observed. After a 100-h holding, the complete transition of the hexagonal M 7C3 carbides into M 23C6 with a face-centered cubic structure occurs. The carbide transition M 7C3 → M 23 can be considered to be an in situ transformation.

Effects of Fe concentration on the ion-irradiation induced defect evolution and hardening in Ni-Fe solid solution alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, Ke; Guo, Wei; Lu, Chenyang

Understanding alloying effects on the irradiation response of structural materials is pivotal in nuclear engineering. In order to systematically explore the effects of Fe concentration on the irradiation-induced defect evolution and hardening in face-centered cubic Ni-Fe binary solid solution alloys, single crystalline Ni-xFe (x = 0–60 at%) alloys have been grown and irradiated with 1.5 MeV Ni ions. The irradiations have been performed over a wide range of fluences from 3 × 10 13 to 3 × 10 16 cm -2 at room temperature. Ion channeling technique has shown reduced damage accumulation with increasing Fe concentration in the low fluencemore » regime, which is consistent to the results from molecular dynamic simulations. We did not observe any irradiation-induced compositional segregation in atom probe tomography within the detection limit, even in the samples irradiated with high fluence Ni ions. Transmission electron microscopy analyses have further demonstrated that the defect size significantly decreases with increasing Fe concentration, indicating a delay in defect evolution. Furthermore, irradiation induced hardening has been measured by nanoindentation tests. Ni and the Ni-Fe alloys have largely different initial hardness, but they all follow a similar trend for the increase of hardness as a function of irradiation fluence.« less

Effects of Fe concentration on the ion-irradiation induced defect evolution and hardening in Ni-Fe solid solution alloys

DOE PAGES

Jin, Ke; Guo, Wei; Lu, Chenyang; ...

2016-12-01

Understanding alloying effects on the irradiation response of structural materials is pivotal in nuclear engineering. In order to systematically explore the effects of Fe concentration on the irradiation-induced defect evolution and hardening in face-centered cubic Ni-Fe binary solid solution alloys, single crystalline Ni-xFe (x = 0–60 at%) alloys have been grown and irradiated with 1.5 MeV Ni ions. The irradiations have been performed over a wide range of fluences from 3 × 10 13 to 3 × 10 16 cm -2 at room temperature. Ion channeling technique has shown reduced damage accumulation with increasing Fe concentration in the low fluencemore » regime, which is consistent to the results from molecular dynamic simulations. We did not observe any irradiation-induced compositional segregation in atom probe tomography within the detection limit, even in the samples irradiated with high fluence Ni ions. Transmission electron microscopy analyses have further demonstrated that the defect size significantly decreases with increasing Fe concentration, indicating a delay in defect evolution. Furthermore, irradiation induced hardening has been measured by nanoindentation tests. Ni and the Ni-Fe alloys have largely different initial hardness, but they all follow a similar trend for the increase of hardness as a function of irradiation fluence.« less

Correlation effects in fcc-Fe(x)Ni(1-x) alloys investigated by means of the KKR-CPA.

PubMed

Minár, J; Mankovsky, S; Šipr, O; Benea, D; Ebert, H

2014-07-09

The electronic structure and magnetic properties of the disordered alloy system fcc-FexNi1-x (fcc: face centered cubic) have been investigated by means of the KKR-CPA (Korringa-Kohn-Rostoker coherent potential approximation) band structure method. To investigate the impact of correlation effects, the calculations have been performed on the basis of the LSDA (local spin density approximation), the LSDA + U as well as the LSDA + DMFT (dynamical mean field theory). It turned out that the inclusion of correlation effects hardly changed the spin magnetic moments and the related hyperfine fields. The spin-orbit induced orbital magnetic moments and hyperfine fields, on the other hand, show a pronounced and element-specific enhancement. These findings are in full accordance with the results of a recent experimental study.

Effect of cold rolling on the microstructure and mechanical properties of Al 0.25CoCrFe 1.25Ni 1.25 high-entropy alloy

DOE PAGES

Wang, Z.; Gao, M. C.; Ma, S. G.; ...

2015-08-05

Cold rolling can break down the as-cast dendrite microstructure and thus may have pronounced impact on the mechanical behavior of the alloy. In the present study, the effect of cold rolling on the microstructure and mechanical properties of Al 0.25CoCrFe 1.25Ni 1.25 high-entropy alloy in the face-centered cubic structure was investigated. With increasing the thickness reduction from cold rolling, the hardness, the yield strength, and the fracture strength increased at the cost of reducing ductility. At the thickness reduction of 80%, the tensile strength (hardness) was 702 MPa (406 MPa), 1.62 (2.43) times that in the as-cast condition. Compared tomore » traditional alloys, Al 0.25CoCrFe 1.25Ni 1.25 has the highest hardening rate with respect to CR thickness reduction. Lastly, the phase relation and the mixing properties of Gibbs free energy, enthalpy and entropy of Al xCoCrFe 1.25Ni 1.25 were predicted using the CALPHAD method.« less

Metallurgical and electrochemical characterization of contemporary silver-based soldering alloys.

PubMed

Ntasi, Argyro; Al Jabbari, Youssef; Mueller, Wolf Dieter; Eliades, George; Zinelis, Spiros

2014-05-01

To investigate the microstructure, hardness, and electrochemical behavior of four contemporary Ag-based soldering alloys used for manufacturing orthodontic appliances. The Ag-based alloys tested were Dentaurum Universal Silver Solder (DEN), Orthodontic Solders (LEO), Ortho Dental Universal Solder (NOB), and Silver Solder (ORT). Five disk-shaped specimens were produced for each alloy, and after metallographic preparation their microstructural features, elemental composition, and hardness were determined by scanning electron microscopy with energy-dispersive X-ray (EDX) microanalysis, X-ray diffraction (XRD) analysis, and Vickers hardness testing. The electrochemical properties were evaluated by anodic potentiodynamic scanning in 0.9% NaCl and Ringer's solutions. Hardness, corrosion current (Icorr), and corrosion potential (Ecorr) were statistically analyzed by one-way analysis of variance and Tukey test (α=.05). EDX analysis showed that all materials belong to the Ag-Zn-Cu ternary system. Three different mean atomic contrast phases were identified for LEO and ORT and two for DEN and NOB. According to XRD analysis, all materials consisted of Ag-rich and Cu-rich face-centered cubic phases. Hardness testing classified the materials in descending order as follows: DEN, 155±3; NOB, 149±3; ORT, 141±4; and LEO, 136±8. Significant differences were found for Icorr of NOB in Ringer's solution and Ecorr of DEN in 0.9% NaCl solution. Ag-based soldering alloys demonstrate great diversity in their elemental composition, phase size and distribution, hardness, and electrochemical properties. These differences may anticipate variations in their clinical performance.

Mechanical Alloying of W-Mo-V-Cr-Ta High Entropy Alloys

NASA Astrophysics Data System (ADS)

Das, Sujit; Robi, P. S.

2018-04-01

Recent years have seen the emergence of high-entropy alloys (HEAs) consisting of five or more elements in equi-atomic or near equi-atomic ratios. These alloys in single phase solid solution exhibit exceptional mechanical properties viz., high strength at room and elevated temperatures, reasonable ductility and stable microstructure over a wide range of temperatures making it suitable for high temperature structural materials. In spite of the attractive properties, processing of these materials remains a challenge. Reports regarding fabrication and characterisation of a few refractory HEA systems are available. The processing of these alloys have been carried out by arc melting of small button sized materials. The present paper discusses the development of a novel refractory W-Mo-V-Cr-Ta HEA powder based on a new alloy design concept. The powder mixture was milled for time periods up to 64 hours. Single phase alloy powder having body centred cubic structure was processed by mechanical alloying. The milling characteristics and extent of alloying during the ball milling were characterized using X-ray diffractiometre (XRD), field emission scanning electron microscope (FESEM) and transmission electron microscope (TEM). A single phase solid solution alloy powder having body-centred cubic (BCC) structure with a lattice parameter of 3.15486 Å was obtained after milling for 32 hours.

Strengthening behavior of beta phase in lamellar microstructure of TiAl alloys

NASA Astrophysics Data System (ADS)

Zhu, Hanliang; Seo, D. Y.; Maruyama, K.

2010-01-01

β phase can be introduced to TiAl alloys by the additions of β stabilizing elements such as Cr, Nb, W, and Mo. The β phase has a body-centered cubic lattice structure and is softer than the α2 and γ phases in TiAl alloys at elevated temperatures, and hence is thought to have a detrimental effect on creep strength. However, fine β precipitates can be formed at lamellar interfaces by proper heat treatment conditions and the β interfacial precipitate improves the creep resistance of fully lamellar TiAl alloys, since the phase interface of γ/β retards the motion of dislocations during creep. This paper reviews recent research on high-temperature strengthening behavior of the β phase in fully lamellar TiAl alloys.

Microstructure and Mechanical Properties Evolution of the Al, C-Containing CoCrFeNiMn-Type High-Entropy Alloy during Cold Rolling.

PubMed

Klimova, Margarita; Stepanov, Nikita; Shaysultanov, Dmitry; Chernichenko, Ruslan; Yurchenko, Nikita; Sanin, Vladimir; Zherebtsov, Sergey

2017-12-29

The effect of cold rolling on the microstructure and mechanical properties of an Al- and C-containing CoCrFeNiMn-type high-entropy alloy was reported. The alloy with a chemical composition (at %) of (20-23) Co, Cr, Fe, and Ni; 8.82 Mn; 3.37 Al; and 0.69 C was produced by self-propagating high-temperature synthesis with subsequent induction. In the initial as-cast condition the alloy had an face centered cubic single-phase coarse-grained structure. Microstructure evolution was mostly associated with either planar dislocation glide at relatively low deformation during rolling (up to 20%) or deformation twinning and shear banding at higher strain. After 80% reduction, a heavily deformed twinned/subgrained structure was observed. A comparison with the equiatomic CoCrFeNiMn alloy revealed higher dislocation density at all stages of cold rolling and later onset of deformation twinning that was attributed to a stacking fault energy increase in the program alloy; this assumption was confirmed by calculations. In the initial as-cast condition the alloy had low yield strength of 210 MPa with yet very high uniform elongation of 74%. After 80% rolling, yield strength approached 1310 MPa while uniform elongation decreased to 1.3%. Substructure strengthening was found to be dominated at low rolling reductions (<40%), while grain (twin) boundary strengthening prevailed at higher strains.

Polymorphism in a high-entropy alloy

DOE PAGES

Zhang, Fei; Wu, Yuan; Lou, Hongbo; ...

2017-06-01

Polymorphism, which describes the occurrence of different lattice structures in a crystalline material, is a critical phenomenon in materials science and condensed matter physics. Recently, configuration disorder was compositionally engineered into single lattices, leading to the discovery of high-entropy alloys and high-entropy oxides. For these novel entropy-stabilized forms of crystalline matter with extremely high structural stability, is polymorphism still possible? Here by employing in situ high-pressure synchrotron radiation X-ray diffraction, we reveal a polymorphic transition from face-centred-cubic (fcc) structure to hexagonal-close-packing (hcp) structure in the prototype CoCrFeMnNi high-entropy alloy. The transition is irreversible, and our in situ high-temperature synchrotron radiationmore » X-ray diffraction experiments at different pressures of the retained hcp high-entropy alloy reveal that the fcc phase is a stable polymorph at high temperatures, while the hcp structure is more thermodynamically favourable at lower temperatures. Lastly, as pressure is increased, the critical temperature for the hcp-to-fcc transformation also rises.« less

Dislocation nucleation from symmetric tilt grain boundaries in body-centered cubic vanadium

NASA Astrophysics Data System (ADS)

Xu, Shuozhi; Su, Yanqing

2018-05-01

We perform molecular dynamics (MD) simulations with two interatomic potentials to study dislocation nucleation from six symmetric tilt grain boundaries (GB) using bicrystal models in body-centered cubic vanadium. The influences of the misorientation angle are explored in the context of activated slip systems, critical resolved shear stress (CRSS), and GB energy. It is found that for four GBs, the activated slip systems are not those with the highest Schmid factor, i.e., the Schmid law breaks down. For all misorientation angles, the bicrystal is associated with a lower CRSS than their single crystalline counterparts. Moreover, the GB energy decreases in compressive loading at the yield point with respect to the undeformed configuration, in contrast to tensile loading.

Thickness dependencies of structural and magnetic properties of cubic and tetragonal Heusler alloy bilayer films

NASA Astrophysics Data System (ADS)

Ranjbar, R.; Suzuki, K. Z.; Sugihara, A.; Ando, Y.; Miyazaki, T.; Mizukami, S.

2017-07-01

The thickness dependencies of the structural and magnetic properties for bilayers of cubic Co-based Heusler alloys (CCHAs: Co2FeAl (CFA), Co2FeSi (CFS), Co2MnAl (CMA), and Co2MnSi (CMS)) and D022-MnGa were investigated. Epitaxy of the B2 structure of CCHAs on a MnGa film was achieved; the smallest thickness with the B2 structure was found for 3-nm-thick CMS and CFS. The interfacial exchange coupling (Jex) was antiferromagnetic (AFM) for all of the CCHAs/MnGa bilayers except for unannealed CFA/MnGa samples. A critical thickness (tcrit) at which perpendicular magnetization appears of approximately 4-10 nm for the CMA/MnGa and CMS/MnGa bilayers was observed, whereas this thickness was 1-3 nm for the CFA/MnGa and CFS/MnGa films. The critical thickness for different CCHAs materials is discussed in terms of saturation magnetization (Ms) and the Jex .

Reassessment of Atomic Mobilities in fcc Cu-Ag-Sn System Aiming at Establishment of an Atomic Mobility Database in Sn-Ag-Cu-In-Sb-Bi-Pb Solder Alloys

NASA Astrophysics Data System (ADS)

Xu, Huixia; Zhang, Lijun; Cheng, Kaiming; Chen, Weimin; Du, Yong

2017-04-01

To establish an accurate atomic mobility database in solder alloys, a reassessment of atomic mobilities in the fcc (face centered cubic) Cu-Ag-Sn system was performed as reported in the present work. The work entailed initial preparation of three fcc Cu-Sn diffusion couples, which were used to determine the composition-dependent interdiffusivities at 873 K, 923 K, and 973 K, to validate the literature data and provide new experimental data at low temperatures. Then, atomic mobilities in three boundary binaries, fcc Cu-Sn, fcc Ag-Sn, and fcc Cu-Ag, were updated based on the data for various experimental diffusivities obtained from the literature and the present work, together with the available thermodynamic database for solder alloys. Finally, based on the large number of interdiffusivities recently measured from the present authors, atomic mobilities in the fcc Cu-Ag-Sn ternary system were carefully evaluated. A comprehensive comparison between various calculated/model-predicted diffusion properties and the experimental data was used to validate the reliability of the obtained atomic mobilities in ternary fcc Cu-Ag-Sn alloys.

High-temperature Mechanical Properties and Microstructure of ZrTiHfNbMox (x=0.5, 1.0, 1.5) Refractory High Entropy Alloys

NASA Astrophysics Data System (ADS)

Chen, Y. W.; Li, Y. K.; Cheng, X. W.; Wu, C.; Cheng, B.

2018-05-01

Refractory high entropy alloys (RHEAs), with excellent properties at high temperature, have several applications. In this work, the ZrTiHfNbMox (x=0.5, 1.0, 1.5) alloys were prepared by arc melting. All these alloys form body centered cubic (BCC) structure without other intermediate phases. The Mo element contributes to the strength of alloys at high temperature, but too much of Mo decreases the plasticity severely and enhances the strength. The ZrTiHfNbMo alloy, whose compressive stress is 1099 MPa at 800° C, is a promising material for high-temperature applications.

Evidence from electron micrographs that icosahedral quasicrystals are icosahedral twins of cubic crystals.

PubMed

Pauling, L

1990-10-01

An analysis of electron micrographs of Al5Mn quasicrystals obtained by rapidly cooling a molten alloy with composition Al17Mn and removing the Al matrix by electrosolution, revealing aggregates of 20 microcrystals at the corners of a pentagonal dodecahedron, supports the proposal that these microcrystals are cubic crystals twinned about an icosahedral seed, with each cubic microcrystal sharing a threefold axis and three symmetry planes with the seed.

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

PubMed Central

Fratanduono, Dayne E.; Coppari, Federica; Newman, Matthew G.; Duffy, Thomas S.

2018-01-01

The high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as 10 times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ x-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-Si alloy with 7 weight % (wt %) Si adopts the hexagonal close-packed structure over the measured pressure range, whereas Fe-15wt%Si is observed in a body-centered cubic structure. This study represents the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3–Earth mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for these planets. PMID:29707632

Structure of dental gallium alloys.

PubMed

Herø, H; Simensen, C J; Jørgensen, R B

1996-07-01

The interest in gallium alloys as a replacement for amalgam has increased in recent years due to the risk of environmental pollution from amalgam. Alloy powders with compositions close to those for alloys of amalgam are mixed with a liquid gallium alloy. The mix is condensed into a prepared cavity in much the same way as for amalgam. The aim of the present work was to study the structure of: (1) two commercial alloy powders containing mainly silver, tin and copper, and (2) the phases formed by mixing these powders with a liquid alloy of gallium, indium and tin. One of the alloy powders contained 9 wt% palladium. Cross-sections of cylindrical specimens made by these gallium mixes were investigated by scanning electron microscopy, energy dispersive spectroscopy and X-ray diffraction. Discrete grains of the following phases were found to be present in both gallium alloys: hexagonal Ag2Ga, tetragonal Cu(Pd)Ga2, cubic Ag9In4 and tetragonal beta-Sn. Indications of hexagonal or orthorhombic Ag2Sn were found in the remaining, unreacted alloy particles. In the palladium-containing alloy the X-ray reflections indicate a minor fraction of cubic Cu9Ga4 in addition to the Cu(Pd)Ga2 phase. Particles of beta-Sn are probably precipitated because Sn-Ga phases cannot be formed according to the binary phase diagram.

MoNbTaV Medium-Entropy Alloy

DOE PAGES

Yao, Hongwei; Qiao, Jun -Wei; Gao, Michael; ...

2016-05-19

Guided by CALPHAD (Calculation of Phase Diagrams) modeling, the refractory medium-entropy alloy MoNbTaV was synthesized by vacuum arc melting under a high-purity argon atmosphere. A body-centered cubic solid solution phase was experimentally confirmed in the as-cast ingot using X-ray diffraction and scanning electron microscopy. The measured lattice parameter of the alloy (3.208 Å) obeys the rule of mixtures (ROM), but the Vickers microhardness (4.95 GPa) and the yield strength (1.5 GPa) are about 4.5 and 4.6 times those estimated from the ROM, respectively. Using a simple model on solid solution strengthening predicts a yield strength of approximately 1.5 GPa. Inmore » conclusion, thermodynamic analysis shows that the total entropy of the alloy is more than three times the configurational entropy at room temperature, and the entropy of mixing exhibits a small negative departure from ideal mixing.« less

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

PubMed Central

von Rohr, Fabian; Winiarski, Michał J.; Tao, Jing; Klimczuk, Tomasz; Cava, Robert Joseph

2016-01-01

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellent intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials. PMID:27803330

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor.

PubMed

von Rohr, Fabian; Winiarski, Michał J; Tao, Jing; Klimczuk, Tomasz; Cava, Robert Joseph

2016-11-15

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellent intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials.

Plastic fluctuations in empty crystals formed by cubic wireframe particles

NASA Astrophysics Data System (ADS)

McBride, John M.; Avendaño, Carlos

2018-05-01

We present a computer simulation study of the phase behavior of colloidal hard cubic frames, i.e., particles with nonconvex cubic wireframe geometry interacting purely by excluded volume. Despite the propensity of cubic wireframe particles to form cubic phases akin to their convex counterparts, these particles exhibit unusual plastic fluctuations in which a random and dynamic fraction of particles rotate around their lattice positions in the crystal lattice while the remainder of the particles remains fully ordered. We argue that this unexpected effect stems from the nonconvex geometry of the particles in which the faces of a particle can be penetrated by the vertices of the nearest neighbors even at high number densities.

Design of refractory high-entropy alloys

DOE PAGES

Gao, M. C.; Carney, C. S.; Dogan, O. N.; ...

2015-09-15

Here, this report presents a design methodology for refractory high-entropy alloys with a body-centered cubic (bcc) structure using select empirical parameters (i.e., enthalpy of mixing, atomic size difference, Ω-parameter, and electronegativity difference) and CALPHAD approach. Sixteen alloys in equimolar compositions ranging from quinary to ennead systems were designed with experimental verification studies performed on two alloys using x-ray diffraction, energy-dispersive spectroscopy, and scanning electron microscopy. Two bcc phases were identified in the as-cast HfMoNbTaTiVZr, whereas multiple phases formed in the as-cast HfMoNbTaTiVWZr. Observed elemental segregation in the alloys qualitatively agrees with CALPHAD prediction. Comparisons of the thermodynamic mixing properties formore » liquid and bcc phases using the Miedema model and CALPHAD are presented. This study demonstrates that CALPHAD is more effective in predicting HEA formation than empirical parameters, and new single bcc HEAs are suggested: HfMoNbTiZr, HfMoTaTiZr, NbTaTiVZr, HfMoNbTaTiZr, HfMoTaTiVZr, and MoNbTaTiVZr.« less

Unshocked Equilibrated H Chondrites: A Common Low-Temperature Record from Fe-Mg Ordering in Orthopyroxene

NASA Astrophysics Data System (ADS)

Folco, L.; Mellini, M.; Pillinger, C. T.

1995-09-01

The study of the thermal metamorphism of ordinary chondrites through geothermometers can provide significant constraints on the parent body thermal models which remain controversial. We report here results from Fe-Mg ordering closure temperatures (Tc) of orthopyroxenes from eight unshocked equilibrated H-chondrites obtained by means of single crystal X-ray diffraction. The method is based on the fact that cation partitioning in orthopyroxene is sensitive to temperature [1], and makes use of the experimental calibration by Molin et al. [2]. The goal of the investigation is to check how petrographic types relate to cation ordering thermal records. Results: The orthopyroxenes show a very similar degree of Fe-Mg ordering (see Table 1.). The Tc's cluster within the 384+/-48 to 480+/-28 degrees C interval, and show no correlation with petrographic type. The lack of a correlation does not mean that the distribution is random, rather, it appears to be controlled in individual samples by the degree of equilibration. In fact, the higher the petrographic type, the more coherent the results of the grains from individual chondrites. The spread of Tc's in the least equilibrated chondrites could be either a memory of heterogeneous pre-metamorphic records related to individual chondrule histories, or an artefact due to crystal defects. Therefore (1) the thermal records, inferred from the Fe-Mg ordering, are nearly the same for all the equilibrated H-chondrites; (2) the most equilibrated chondrites record distinct Tc values within the larger common Tc range; (3) the spread of Tc in H4's maybe indicative of disequilibrium and merits further study. The closure temperature conveys information on the cooling rate close to its value, regardless of the temperature regimes when the ordering process started. Extrapolation to high temperatures can be made only if the cooling path is constrained. Since we have no data to establish the temperature when ordering began and to decide whether the

Computational prediction of body-centered cubic carbon in an all- s p 3 six-member ring configuration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Zhen -Zhen; Lian, Chao -Sheng; Xu, Jing

2015-06-11

Recent shock compression experiments produced clear evidence of a new carbon phase, but a full structural identification has remained elusive. Here we establish by ab initio calculations a body-centered cubic carbon phase in Ia3¯d(O 10 h) symmetry, which contains twelve atoms in its primitive cell, thus termed BC12, and comprises all-sp 3 six-membered rings. This structural configuration places BC12 carbon in the same bonding type as cubic diamond, and its stability is verified by phonon mode analysis. Simulated x-ray diffraction patterns provide an excellent match to the previously unexplained distinct diffraction peak found in shock compression experiments. Electronic band andmore » density of states calculations reveal that BC12 is a semiconductor with a direct band gap of ~2.97eV. Lastly, these results provide a solid foundation for further exploration of this new carbon allotrope.« less

Understanding effect of 3.5 wt.% NaCl on the corrosion of Al0.1CoCrFeNi high-entropy alloy

NASA Astrophysics Data System (ADS)

Kumar, N.; Fusco, M.; Komarasamy, M.; Mishra, R. S.; Bourham, M.; Murty, K. L.

2017-11-01

High entropy alloys are a new class of metallic materials with potential for use in a wide variety of applications including their use in corrosive environment. The present study focused on the corrosion behavior of a single-phase, face-centered cubic high entropy alloy (HEA) Al0.1CoCrFeNi in as-cast condition, and the results are compared with the corrosion behavior of the SS304. The microstructural characterization of the alloys in as-received condition was carried out using optical microscopy, electron backscattered diffraction, energy dispersive spectroscopy, and X-ray diffraction. Corrosion behavior was studied using potentiodynamic polarization test in a 3.5 wt% NaCl solution and electrochemical impedance spectroscopy at room temperature. It was observed that the general corrosion resistance of the HEA was better than that of SS304. Pitting potential of the HEA was found to be superior to that of the SS304. Corrosion pits size was slightly smaller in SS304 than that in the HEA. 3D imaging determined that the pit depths were of the same order in both cases. Overall, the HEA Al0.1CoCrFeNi demonstrated a better resistance to general and pitting corrosion.

Tensile and shear loading of four fcc high-entropy alloys: A first-principles study

NASA Astrophysics Data System (ADS)

Li, Xiaoqing; Schönecker, Stephan; Li, Wei; Varga, Lajos K.; Irving, Douglas L.; Vitos, Levente

2018-03-01

Ab initio density-functional calculations are used to investigate the response of four face-centered-cubic (fcc) high-entropy alloys (HEAs) to tensile and shear loading. The ideal tensile and shear strengths (ITS and ISS) of the HEAs are studied by employing first-principles alloy theory formulated within the exact muffin-tin orbital method in combination with the coherent-potential approximation. We benchmark the computational accuracy against literature data by studying the ITS under uniaxial [110] tensile loading and the ISS for the [11 2 ¯] (111 ) shear deformation of pure fcc Ni and Al. For the HEAs, we uncover the alloying effect on the ITS and ISS. Under shear loading, relaxation reduces the ISS by ˜50 % for all considered HEAs. We demonstrate that the dimensionless tensile and shear strengths are significantly overestimated by adopting two widely used empirical models in comparison with our ab initio calculations. In addition, our predicted relationship between the dimensionless shear strength and shear instability are in line with the modified Frenkel model. Using the computed ISS, we derive the half-width of the dislocation core for the present HEAs. Employing the ratio of ITS to ISS, we discuss the intrinsic ductility of HEAs and compare it with a common empirical criterion. We observe a strong linear correlation between the shear instability and the ratio of ITS to ISS, whereas a weak positive correlation is found in the case of the empirical criterion.

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector.

PubMed

Aray, Yosslen; Paredes, Ricardo; Álvarez, Luis Javier; Martiz, Alejandro

2017-06-14

The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such as α-Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au, was studied using a localized electrons detector defined in the local moment representation. Our results clearly show an opposite pattern of the electron density localization for the cubic ceramic and transition metal materials. It was found that, for the elemental ceramic materials, the zone of low electron localization is very small and is mainly localized on the atomic basin edges. On the contrary, for the transition metals, there are low-valued localized electrons detector isocontours defining a zone of highly delocalized electrons that extends throughout the material. We have found that the best conductors are those in which the electron density at this low-value zone is the lowest.

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

DOE Office of Scientific and Technical Information (OSTI.GOV)

von Rohr, Fabian; Winiarski, Michał J.; Tao, Jing

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellentmore » intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials.« less

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

DOE PAGES

von Rohr, Fabian; Winiarski, Michał J.; Tao, Jing; ...

2016-11-01

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellentmore » intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials.« less

Thermodynamic modeling and experimental validation of the Fe-Al-Ni-Cr-Mo alloy system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teng, Zhenke; Zhang, F; Miller, Michael K

2012-01-01

NiAl-type precipitate-strengthened ferritic steels have been known as potential materials for the steam turbine applications. In this study, thermodynamic descriptions of the B2-NiAl type nano-scaled precipitates and body-centered-cubic (BCC) Fe matrix phase for four alloys based on the Fe-Al-Ni-Cr-Mo system were developed as a function of the alloy composition at the aging temperature. The calculated phase structure, composition, and volume fraction were validated by the experimental investigations using synchrotron X-ray diffraction and atom probe tomography. With the ability to accurately predict the key microstructural features related to the mechanical properties in a given alloy system, the established thermodynamic model inmore » the current study may significantly accelerate the alloy design process of the NiAl-strengthened ferritic steels.« less

Pressure-Induced Phase Transitions in GeTe-Rich Ge-Sb-Te Alloys across the Rhombohedral-to-Cubic Transitions.

PubMed

Krbal, Milos; Bartak, Jaroslav; Kolar, Jakub; Prytuliak, Anastasiia; Kolobov, Alexander V; Fons, Paul; Bezacier, Lucile; Hanfland, Michael; Tominaga, Junji

2017-07-17

We demonstrate that pressure-induced amorphization in Ge-Sb-Te alloys across the ferroelectric-paraelectric transition can be represented as a mixture of coherently distorted rhombohedral Ge 8 Sb 2 Te 11 and randomly distorted cubic Ge 4 Sb 2 Te 7 and high-temperature Ge 8 Sb 2 Te 11 phases. While coherent distortion in Ge 8 Sb 2 Te 11 does not prevent the crystalline state from collapsing into its amorphous counterpart in a similar manner to pure GeTe, the pressure-amorphized Ge 8 Sb 2 Te 11 phase begins to revert to the crystalline cubic phase at ∼9 GPa in contrast to Ge 4 Sb 2 Te 7 , which remains amorphous under ambient conditions when gradually decompressed from 40 GPa. Moreover, experimentally, it was observed that pressure-induced amorphization in Ge 8 Sb 2 Te 11 is a temperature-dependent process. Ge 8 Sb 2 Te 11 transforms into the amorphous phase at ∼27.5 and 25.2 GPa at room temperature and 408 K, respectively, and completely amorphizes at 32 GPa at 408 K, while some crystalline texture could be seen until 38 GPa (the last measurement point) at room temperature. To understand the origins of the temperature dependence of the pressure-induced amorphization process, density functional theory calculations were performed for compositions along the (GeTe) x - (Sb 2 Te 3 ) 1-x tie line under large hydrostatic pressures. The calculated results agreed well with the experimental data.

Microstructure and Mechanical Properties of Laves Phase-strengthened Fe-Cr-Zr Alloys

DOE PAGES

Tan, Lizhen; Yang, Ying

2014-12-05

Laves phase-reinforced alloys have shown some preliminary promising performance at room temperatures. This paper aims at evaluating mechanical properties of Laves phase-strengthened alloys at elevated temperatures. Three Fe-Cr-Zr alloys were designed to favor the formation of eutectic microstructures containing Laves and body-centered cubic phases with the aid of thermodynamic calculations. Microstructural characterization was carried out on the alloys in as-processed and aged states using optical microscopy, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray diffraction. The effect of thermal aging and alloy composition on microstructure has been discussed based on microstructural characterization results. Mechanical properties have been evaluated by meansmore » of Vickers microhardness measurements, tensile testing at temperatures up to 973.15 K (700.15 °C), and creep testing at 873.15 K (600.15 °C) and 260 MPa. Alloys close to the eutectic composition show significantly superior strength and creep resistance compared to P92. Finally, however, their low tensile ductility may limit their applications at relatively low temperatures.« less

Bond-center hydrogen in dilute Si1-xGex alloys: Laplace deep-level transient spectroscopy

NASA Astrophysics Data System (ADS)

Bonde Nielsen, K.; Dobaczewski, L.; Peaker, A. R.; Abrosimov, N. V.

2003-07-01

We apply Laplace deep-level transient spectroscopy in situ after low-temperature proton implantation into dilute Si1-xGex alloys and identify the deep donor state of hydrogen occupying a strained Si-Si bond-center site next to Ge. The activation energy of the electron emission from the donor is ˜158 meV when extrapolated to zero electrical field. We construct a configuration diagram of the Ge-strained site from formation and annealing data and deduce that alloying with ˜1% Ge does not significantly influence the low-temperature migration of hydrogen as compared to elemental Si. We observe two bond-center-type carbon-hydrogen centers and conclude that carbon impurities act as much stronger traps for hydrogen than the alloy Ge atoms.

Dual mechanisms of grain refinement in a FeCoCrNi high-entropy alloy processed by high-pressure torsion

PubMed Central

Wu, Wenqian; Song, Min; Ni, Song; Wang, Jingshi; Liu, Yong; Liu, Bin; Liao, Xiaozhou

2017-01-01

An equiatomic FeCoCrNi high-entropy alloy with a face-centered cubic structure was fabricated by a powder metallurgy route, and then processed by high-pressure torsion. Detailed microscopy investigations revealed that grain refinement from coarse grains to nanocrystalline grains occurred mainly via concurrent nanoband (NB) subdivision and deformation twinning. NB–NB, twin–NB and twin–twin interactions contributed to the deformation process. The twin–twin interactions resulted in severe lattice distortion and accumulation of high densities of dislocations in the interaction areas. With increasing strain, NB subdivision and interactions between primary twins and inclined secondary stacking faults (SFs)/nanotwins occurred. Secondary nanotwins divided the primary twins into many equiaxed parts, leading to further grain refinement. The interactions between secondary SFs/nanotwins associated with the presence of Shockley partials and primary twins also transformed the primary twin boundaries into incoherent high-angle grain boundaries. PMID:28429759

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

DOE PAGES

Wicks, June K.; Smith, Raymond F.; Fratanduono, Dayne E.; ...

2018-04-25

In this paper, the high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as ten times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ X-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-7wt.%Si adopts the hexagonal close packed (hcp) structure over the measured pressure range, whereas Fe-15wt.%Si is observed in a body-centered cubic (bcc) structure. This study representsmore » the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3 Earth-mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for such planets.« less

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wicks, June K.; Smith, Raymond F.; Fratanduono, Dayne E.

In this paper, the high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as ten times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ X-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-7wt.%Si adopts the hexagonal close packed (hcp) structure over the measured pressure range, whereas Fe-15wt.%Si is observed in a body-centered cubic (bcc) structure. This study representsmore » the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3 Earth-mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for such planets.« less

On the mechanical stability of the body-centered cubic phase and the emergence of a metastable cI16 phase in classical hard sphere solids

NASA Astrophysics Data System (ADS)

Warshavsky, Vadim B.; Ford, David M.; Monson, Peter A.

2018-01-01

The stability of the body-centered cubic (bcc) solid phase of classical hard spheres is of intrinsic interest and is also relevant to the development of perturbation theories for bcc solids of other model systems. Using canonical ensemble Monte Carlo, we simulated systems initialized in a perfect bcc lattice at various densities in the solid region. We observed that the systems rapidly evolved into one of four structures that then persisted for the duration of the simulation. Remarkably, one of these structures was identified as cI16, a cubic crystalline structure with 16 particles in the unit cell, which has recently been observed experimentally in lithium and sodium solids at high pressures. The other three structures do not exhibit crystalline order but are characterized by common patterns in the radial distribution function and bond-orientational order parameter distribution; we refer to them as bcc-di, with i ranging from 1 to 3. We found similar outcomes when employing any of the three single occupancy cell (SOC) restrictions commonly used in the literature. We also ran long constant-pressure simulations with box shape fluctuations initiated from bcc and cI16 initial configurations. At lower pressures, all the systems evolved to defective face-centered cubic (fcc) or hexagonal close-packed (hcp) structures. At higher pressures, most of the systems initiated as bcc evolved to cI16 with some evolving to defective fcc/hcp. High pressure systems initiated from cI16 remained in that structure. We computed the chemical potential of cI16 using the Einstein crystal reference method and found that it is higher than that of fcc by ˜0.5kT-2.5kT over the pressure range studied, with the difference increasing with pressure. We find that the undistorted bcc solid, even with constant-volume and SOC restrictions applied, is so mechanically unstable that it is unsuitable for consideration as a metastable phase or as a reference system for studying bcc phases of other systems

Formation of Al15Mn3Si2 Phase During Solidification of a Novel Al-12%Si-4%Cu-1.2%Mn Heat-Resistant Alloy and Its Thermal Stability

NASA Astrophysics Data System (ADS)

Suo, Xiaojing; Liao, Hengcheng; Hu, Yiyun; Dixit, Uday S.; Petrov, Pavel

2018-02-01

The formation of Al15Mn3Si2 phase in Al-12Si-4Cu-1.2Mn (wt.%) alloy during solidification was investigated by adopting CALPHAD method and microstructural observation by optical microscopy, SEM-EDS, TEM-EDS/SAD and XRD analysis; SEM fixed-point observation method was applied to evaluate its thermal stability. As-cast microstructural observation consistently demonstrates the solidification sequence of the studied alloy predicted by phase diagram calculation. Based on the phase diagram calculation, SEM-EDS, TEM-EDS/SAD and XRD analysis, as well as evidences on Al-Si-Mn-Fe compounds from the literature, the primary and eutectic Mn-rich phases with different morphologies in the studied alloy are identified to be Al15Mn3Si2 that has a body-centered cubic (BCC) structure with a lattice constant of a = 1.352 nm. SEM fixed-point observation and XRD analysis indicate that Al15Mn3Si2 phase has more excellent thermal stability at high temperature than that of CuAl2 phase and can serve as the major strengthening phase in heat-resistant aluminum alloy that has to face a high-temperature working environment. Results of tension test show that addition of Mn can improve the strength of Al-Si-Cu alloy, especially at elevated temperature.

Carbide and nitride precipitation during laser cladding of Inconel 718 alloy coatings

NASA Astrophysics Data System (ADS)

Zhang, Yaocheng; Li, Zhuguo; Nie, Pulin; Wu, Yixiong

2013-11-01

The microstructure of the laser clad Inconel 718 alloy coating was observed by scanning electron microscope (SEM). The chemical composition of precipitation phases was investigated by energy dispersive spectrometer (EDS) and solid phase microextraction (SPME). The crystal structure and lattice constants of precipitation are determined by transmission electron microscope (TEM). Vickers hardness of the coatings and the nanohardness of the interstitial phases were measured. The insular carbide (MC) and the tetragonal nitride (MN) with face-centered cubic (FCC) structure are rich in Ti and Nb but depleted in Ni, Fe and Cr due to the interdiffusion and redistribution of alloying elements between MC and MN and supersaturated matrix. MC and MN were precipitated in the forms of (Nb0.12Ti0.88)C1.5 and (Nb0.88Ti0.12)N1.5, and the Gibbs free energies of formation can be expressed as Δ G [ (Nb0.12Ti0.88)C1.5 ] 0 = - 122.654 - 3.1332 T (kJ /mol) and Δ G [ (Nb0.88Ti0.12)N1.5 ] 0 = - 157.814 - 3.0251 T (kJ /mol). The nanohardness and Young's modulus of the MC and MN were much higher than the matrix, and the plastic deformation energy of interstitial phases was lower than the matrix. The precipitation of MC and MN is beneficial to the mechanical properties of coating.

Cooperative effect of silicon and other alloying elements on creep resistance of titanium alloys: insight from first-principles calculations

PubMed Central

Li, Yang; Chen, Yue; Liu, Jian-Rong; Hu, Qing-Miao; Yang, Rui

2016-01-01

Creep resistance is one of the key properties of titanium (Ti) alloys for high temperature applications such as in aero engines and gas turbines. It has been widely recognized that moderate addition of Si, especially when added together with some other elements (X), e.g., Mo, significantly improves the creep resistance of Ti alloys. To provide some fundamental understandings on such a cooperative effect, the interactions between Si and X in both hexagonal close-packed α and body-centered cubic β phases are systematically investigated by using a first-principles method. We show that the transition metal (TM) atoms with the number of d electrons (Nd) from 3 to 7 are attractive to Si in α phase whereas those with Nd > 8 and simple metal (SM) alloying atoms are repulsive to Si. All the alloying atoms repel Si in the β phase except for the ones with fewer d electrons than Ti. The electronic structure origin underlying the Si-X interaction is discussed based on the calculated electronic density of states and Bader charge. Our calculations suggest that the beneficial X-Si cooperative effect on the creep resistance is attributable to the strong X-Si attraction. PMID:27466045

Robust Eye Center Localization through Face Alignment and Invariant Isocentric Patterns

PubMed Central

Teng, Dongdong; Chen, Dihu; Tan, Hongzhou

2015-01-01

The localization of eye centers is a very useful cue for numerous applications like face recognition, facial expression recognition, and the early screening of neurological pathologies. Several methods relying on available light for accurate eye-center localization have been exploited. However, despite the considerable improvements that eye-center localization systems have undergone in recent years, only few of these developments deal with the challenges posed by the profile (non-frontal face). In this paper, we first use the explicit shape regression method to obtain the rough location of the eye centers. Because this method extracts global information from the human face, it is robust against any changes in the eye region. We exploit this robustness and utilize it as a constraint. To locate the eye centers accurately, we employ isophote curvature features, the accuracy of which has been demonstrated in a previous study. By applying these features, we obtain a series of eye-center locations which are candidates for the actual position of the eye-center. Among these locations, the estimated locations which minimize the reconstruction error between the two methods mentioned above are taken as the closest approximation for the eye centers locations. Therefore, we combine explicit shape regression and isophote curvature feature analysis to achieve robustness and accuracy, respectively. In practical experiments, we use BioID and FERET datasets to test our approach to obtaining an accurate eye-center location while retaining robustness against changes in scale and pose. In addition, we apply our method to non-frontal faces to test its robustness and accuracy, which are essential in gaze estimation but have seldom been mentioned in previous works. Through extensive experimentation, we show that the proposed method can achieve a significant improvement in accuracy and robustness over state-of-the-art techniques, with our method ranking second in terms of accuracy

Applying Learner-Centered Principles and Strategies: From Face to Face Instruction to a Hybrid Course Learning Format

ERIC Educational Resources Information Center

McDonough, Darlene

2012-01-01

This paper discusses the transition from traditional face to face instruction to a hybrid format using the newly drafted 8 Standards of the Educational Leadership Constituents Council (2010) as guidelines for the curriculum, the 14 Learner Centered Principles (1997) from the American Psychological Association as elements for instructional…

Packing of Russian doll clusters to form a nanometer-scale CsCl-type compound in a Cr–Zn–Sn complex metallic alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xie, Weiwei; Cava, Robert J.; Miller, Gordon J.

A new cubic complex metallic alloy phase, Cr 22Zn 72Sn 24, with a lattice parameter near 2.5 nm was discovered in crystals grown using a Zn/Sn flux. The structure consists of Russian doll clusters or a 3-d network of Cr-centered icosahedra (shown) with bcc-metal fragments in void spaces.

Packing of Russian doll clusters to form a nanometer-scale CsCl-type compound in a Cr–Zn–Sn complex metallic alloy

DOE PAGES

Xie, Weiwei; Cava, Robert J.; Miller, Gordon J.

2017-07-03

A new cubic complex metallic alloy phase, Cr 22Zn 72Sn 24, with a lattice parameter near 2.5 nm was discovered in crystals grown using a Zn/Sn flux. The structure consists of Russian doll clusters or a 3-d network of Cr-centered icosahedra (shown) with bcc-metal fragments in void spaces.

Ground-state ordering of the J1-J2 model on the simple cubic and body-centered cubic lattices

NASA Astrophysics Data System (ADS)

Farnell, D. J. J.; Götze, O.; Richter, J.

2016-06-01

The J1-J2 Heisenberg model is a "canonical" model in the field of quantum magnetism in order to study the interplay between frustration and quantum fluctuations as well as quantum phase transitions driven by frustration. Here we apply the coupled cluster method (CCM) to study the spin-half J1-J2 model with antiferromagnetic nearest-neighbor bonds J1>0 and next-nearest-neighbor bonds J2>0 for the simple cubic (sc) and body-centered cubic (bcc) lattices. In particular, we wish to study the ground-state ordering of these systems as a function of the frustration parameter p =z2J2/z1J1 , where z1 (z2) is the number of nearest (next-nearest) neighbors. We wish to determine the positions of the phase transitions using the CCM and we aim to resolve the nature of the phase transition points. We consider the ground-state energy, order parameters, spin-spin correlation functions, as well as the spin stiffness in order to determine the ground-state phase diagrams of these models. We find a direct first-order phase transition at a value of p =0.528 from a state of nearest-neighbor Néel order to next-nearest-neighbor Néel order for the bcc lattice. For the sc lattice the situation is more subtle. CCM results for the energy, the order parameter, the spin-spin correlation functions, and the spin stiffness indicate that there is no direct first-order transition between ground-state phases with magnetic long-range order, rather it is more likely that two phases with antiferromagnetic long range are separated by a narrow region of a spin-liquid-like quantum phase around p =0.55 . Thus the strong frustration present in the J1-J2 Heisenberg model on the sc lattice may open a window for an unconventional quantum ground state in this three-dimensional spin model.

Application of Mahler measure theory to the face-centred cubic lattice Green function at the origin and its associated logarithmic integral

NASA Astrophysics Data System (ADS)

Joyce, G. S.

2012-07-01

The mathematical properties of the face-centred cubic lattice Green function \\begin{equation*} \\fl G(w) \\equiv {1\\over {\\pi ^3}}\\int _{0}^{\\pi }\\int _{0}^{\\pi }\\int _{0}^{\\pi } {{d\\theta _1\\,d\\theta _2\\,d\\theta _3}\\over {w-c(\\theta _1)\\,c(\\theta _2)- c(\\theta _2)\\,c(\\theta _3)-c(\\theta _3)\\,c(\\theta _1)}} \\end{equation*} and the associated logarithmic integral \\begin{eqnarray*} \\fl S(w) \\equiv {1\\over {\\pi ^3}}\\int _{0}^{\\pi }\\int _{0}^{\\pi }\\int _{0}^{\\pi } \\ln [ w-c(\\theta _1)\\,c(\\theta _2)-c(\\theta _2)\\,c(\\theta _3)\

Analysis of heterogeneities in strain and microstructure in aluminum alloy and magnesium processed by high-pressure torsion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Panda, Subrata, E-mail: subrata.panda@univ-lorrain

2017-01-15

Two distinct bulk light metals were opted to study the shear strain evolution and associated heterogeneities in texture/microstructure development during torsional straining by high pressure torsion (HPT): a face centered cubic Al alloy (A5086) and a hexagonal commercial purity Mg. Relatively thick disk samples - four times thicker than usually employed in HPT process - were processed to 180° and 270° rotations. With the help of X-ray tomography, the shear strain gradients were examined in the axial direction. The results showed strongly localized shear deformation in the middle plane of the disks in both materials. These gradients involved strong heterogeneitiesmore » in texture, microstructure and associated hardness, in particular through the thickness direction at the periphery of the disk where the interplay between significant strain hardening and possible dynamic recrystallization could occur. - Highlights: •HPT processing was conducted on bulk specimens thicker than the usual thin-disks. •The Al alloy (A5086) and commercial purity magnesium samples were compared. •Distributions of strain and microhardness were evaluated in the radial and axial direction. •Plastic deformation is highly localized in the middle plane at outer edge in both materials. •Different DRX rates governed the differences in microstructure and hardening behavior.« less

Nuclear fuel alloys or mixtures and method of making thereof

DOEpatents

Mariani, Robert Dominick; Porter, Douglas Lloyd

2016-04-05

Nuclear fuel alloys or mixtures and methods of making nuclear fuel mixtures are provided. Pseudo-binary actinide-M fuel mixtures form alloys and exhibit: body-centered cubic solid phases at low temperatures; high solidus temperatures; and/or minimal or no reaction or inter-diffusion with steel and other cladding materials. Methods described herein through metallurgical and thermodynamics advancements guide the selection of amounts of fuel mixture components by use of phase diagrams. Weight percentages for components of a metallic additive to an actinide fuel are selected in a solid phase region of an isothermal phase diagram taken at a temperature below an upper temperature limit for the resulting fuel mixture in reactor use. Fuel mixtures include uranium-molybdenum-tungsten, uranium-molybdenum-tantalum, molybdenum-titanium-zirconium, and uranium-molybdenum-titanium systems.

Senary refractory high-entropy alloy HfNbTaTiVZr

DOE PAGES

Gao, Michael C.; Zhang, B.; Yang, S.; ...

2015-09-03

Discovery of new single-phase high-entropy alloys (HEAs) is important to understand HEA formation mechanisms. The present study reports computational design and experimental validation of a senary HEA, HfNbTaTiVZr, in a body-centered cubic structure. The phase diagrams and thermodynamic properties of this senary system were modeled using the CALPHAD method. Its atomic structure and diffusion constants were studied using ab initio molecular dynamics simulations. Here, the microstructure of the as-cast HfNbTaTiVZr alloy was studied using X-ray diffraction and scanning electron microscopy, and the microsegregation in the as-cast state was found to qualitatively agree with the solidification predictions from CALPHAD. Supported bymore » both simulation and experimental results, the HEA formation rules are discussed.« less

Understanding of the Elemental Diffusion Behavior in Concentrated Solid Solution Alloys

DOE PAGES

Zhang, Chuan; Zhang, Fan; Jin, Ke; ...

2017-07-13

As one of the core effects on the high-temperature structural stability, the so-called “sluggish diffusion effect” in high-entropy alloy (HEA) has attracted much attention. Experimental investigations on the diffusion kinetics have been carried out in a few HEA systems, such as Al-Co-Cr-Fe-Ni and Co-Cr-Fe-Mn-Ni. However, the mechanisms behind this effect remain unclear. To better understand the diffusion kinetics of the HEAs, a combined computational/experimental approach is employed in the current study. In the present work, a self-consistent atomic mobility database is developed for the face-centered cubic (fcc) phase of the Co-Cr-Fe-Mn-Ni quinary system. The simulated diffusion coefficients and concentration profilesmore » using this database can well describe the experimental data both from this work and the literatures. The validated mobility database is then used to calculate the tracer diffusion coefficients of Ni in the subsystems of the Co-Cr-Fe-Mn-Ni system with equiatomic ratios. The comparisons of these calculated diffusion coefficients reveal that the diffusion of Ni is not inevitably more sluggish with increasing number of components in the subsystem even with homologous temperature. Taking advantage of computational thermodynamics, the diffusivities of alloying elements with composition and/or temperature are also calculated. Furthermore, these calculations provide us an overall picture of the diffusion kinetics within the Co-Cr-Fe-Mn-Ni system.« less

Nano-sized precipitate stability and its controlling factors in a NiAl-strengthened ferritic alloy

PubMed Central

Sun, Zhiqian; Song, Gian; Ilavsky, Jan; Ghosh, Gautam; Liaw, Peter K.

2015-01-01

Coherent B2-ordered NiAl-type precipitates have been used to reinforce solid-solution body-centered-cubic iron for high-temperature application in fossil-energy power plants. In this study, we investigate the stability of nano-sized precipitates in a NiAl-strengthened ferritic alloy at 700–950 °C using ultra-small angle X-ray scattering and electron microscopies. Here we show that the coarsening kinetics of NiAl-type precipitates is in excellent agreement with the ripening model in multicomponent alloys. We further demonstrate that the interfacial energy between the matrix and NiAl-type precipitates is strongly dependent on differences in the matrix/precipitate compositions. Our results profile the ripening process in multicomponent alloys by illustrating controlling factors of interfacial energy, diffusivities, and element partitioning. The study provides guidelines to design and develop high-temperature alloys with stable microstructures for long-term service. PMID:26537060

Niobium-titanium superconductors produced by powder metallurgy having artificial flux pinning centers

DOEpatents

Jablonski, Paul D.; Larbalestier, David C.

1993-01-01

Superconductors formed by powder metallurgy have a matrix of niobium-titanium alloy with discrete pinning centers distributed therein which are formed of a compatible metal. The artificial pinning centers in the Nb-Ti matrix are reduced in size by processing steps to sizes on the order of the coherence length, typically in the range of 1 to 10 nm. To produce the superconductor, powders of body centered cubic Nb-Ti alloy and the second phase flux pinning material, such as Nb, are mixed in the desired percentages. The mixture is then isostatically pressed, sintered at a selected temperature and selected time to produce a cohesive structure having desired characteristics without undue chemical reaction, the sintered billet is reduced in size by deformation, such as by swaging, the swaged sample receives heat treatment and recrystallization and additional swaging, if necessary, and is then sheathed in a normal conducting sheath, and the sheathed material is drawn into a wire. The resulting superconducting wire has second phase flux pinning centers distributed therein which provide enhanced J.sub.ct due to the flux pinning effects.

Physically based multiscale-viscoplastic model for metals and steel alloys: Theory and computation

NASA Astrophysics Data System (ADS)

Abed, Farid H.

The main requirement of large deformation problems such as high-speed machining, impact, and various primarily metal forming, is to develop constitutive relations which are widely applicable and capable of accounting for complex paths of deformation. Achieving such desirable goals for material like metals and steel alloys involves a comprehensive study of their microstructures and experimental observations under different loading conditions. In general, metal structures display a strong rate- and temperature-dependence when deformed non-uniformly into the inelastic range. This effect has important implications for an increasing number of applications in structural and engineering mechanics. The mechanical behavior of these applications cannot be characterized by classical (rate-independent) continuum theories because they incorporate no 'material length scales'. It is therefore necessary to develop a rate-dependent (viscoplasticity) continuum theory bridging the gap between the classical continuum theories and the microstructure simulations. Physically based vicoplasticity models for different types of metals (body centered cubic, face centered cubic and hexagonal close-packed) and steel alloys are derived in this work for this purpose. We adopt a multi-scale, hierarchical thermodynamic consistent framework to construct the material constitutive relations for the rate-dependent behavior. The concept of thermal activation energy, dislocations interactions mechanisms and the role of dislocations dynamics in crystals are used in the derivation process taking into consideration the contribution of the plastic strain evolution of dislocation density to the flow stress of polycrystalline metals. Material length scales are implicitly introduced into the governing equations through material rate-dependency (viscosity). The proposed framework is implemented into the commercially well-known finite element software ABAQUS. The finite element simulations of material

Multiscale Morphology of Nanoporous Copper Made from Intermetallic Phases

DOE PAGES

Egle, Tobias; Barroo, Cédric; Janvelyan, Nare; ...

2017-07-11

Many application-relevant properties of nanoporous metals critically depend on their multiscale architecture. For example, the intrinsically high step-edge density of curved surfaces at the nanoscale provides highly reactive sites for catalysis, whereas the macroscale pore and grain morphology determines the macroscopic properties, such as mass transport, electrical conductivity, or mechanical properties. Here, in this work, we systematically study the effects of alloy composition and dealloying conditions on the multiscale morphology of nanoporous copper (np-Cu) made from various commercial Zn–Cu precursor alloys. Using a combination of X-ray diffraction, electron backscatter diffraction, and focused ion beam cross-sectional analysis, our results reveal thatmore » the macroscopic grain structure of the starting alloy surprisingly survives the dealloying process, despite a change in crystal structure from body-centered cubic (Zn–Cu starting alloy) to face-centered cubic (Cu). The nanoscale structure can be controlled by the acid used for dealloying with HCl leading to a larger and more faceted ligament morphology compared to that of H 3PO 4. Finally, anhydrous ethanol dehydrogenation was used as a probe reaction to test the effect of the nanoscale ligament morphology on the apparent activation energy of the reaction.« less

Multiscale Morphology of Nanoporous Copper Made from Intermetallic Phases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Egle, Tobias; Barroo, Cédric; Janvelyan, Nare

Many application-relevant properties of nanoporous metals critically depend on their multiscale architecture. For example, the intrinsically high step-edge density of curved surfaces at the nanoscale provides highly reactive sites for catalysis, whereas the macroscale pore and grain morphology determines the macroscopic properties, such as mass transport, electrical conductivity, or mechanical properties. Here, in this work, we systematically study the effects of alloy composition and dealloying conditions on the multiscale morphology of nanoporous copper (np-Cu) made from various commercial Zn–Cu precursor alloys. Using a combination of X-ray diffraction, electron backscatter diffraction, and focused ion beam cross-sectional analysis, our results reveal thatmore » the macroscopic grain structure of the starting alloy surprisingly survives the dealloying process, despite a change in crystal structure from body-centered cubic (Zn–Cu starting alloy) to face-centered cubic (Cu). The nanoscale structure can be controlled by the acid used for dealloying with HCl leading to a larger and more faceted ligament morphology compared to that of H 3PO 4. Finally, anhydrous ethanol dehydrogenation was used as a probe reaction to test the effect of the nanoscale ligament morphology on the apparent activation energy of the reaction.« less

Orientation Dependence of the Deformation Microstructure of Ta-4%W after Cold-Rolling

NASA Astrophysics Data System (ADS)

Zhang, J.; Ma, G. Q.; Godfrey, A.; Shu, D. Y.; Chen, Q.; Wu, G. L.

2017-07-01

One of the common features of deformed face-centered cubic metals with medium to high stacking fault energy is the formation of geometrically necessary dislocation boundaries. The dislocation boundary arrangements in refractory metals with body-centered cubic crystal structure are, however, less well known. To address this issue a Ta-4%W alloy was cold rolled up to 70% in thickness in the present work. The resulting deformation microstructures were characterized by electron back-scattering diffraction and the dislocation boundary arrangements in each grain were revealed using sample-frame misorientation axis maps calculated using an in-house code. The maps were used to analyze the slip pattern of individual grains after rolling, revealing an orientation dependence of the slip pattern.

Synthesis, characterization and magnetic properties of CoxCu1-x (x ∼ 0.01 - 0.3) granular alloys

NASA Astrophysics Data System (ADS)

Dhara, S.; Roy Chowdhury, R.; Lahiri, S.; Ray, P.; Bandyopadhyay, B.

2015-01-01

Nanostructured CoCu granular alloys have been prepared by borohydride reduction of CuCl2 and CoCl2 salt solutions using cetyltrimethylammonium bromide (CTAB) as a surfactant. Characterization by inductively coupled plasma optical emission spectroscopy (ICPOES), X-ray diffraction (XRD) and transmission electron microscopy (TEM) studies yields spherical particles of CoxCu1-x (x ∼ 0.01 - 0.3) of average size 8-25 nm formed in a face-centered-cubic (fcc) lattice as in copper. Studies of zero-field-cooled/field-cooled (ZFC/FC) magnetization and thermoremanent magnetization (TRM) have been performed in the temperature range 4-300 K, and the results have been analyzed by independent particle model. At the lowest cobalt concentration (x ∼ 0.01), the alloy is superparamagnetic and there is no blocking of magnetization down to 4 K. For all other samples, the magnetization at low magnetic field is characterized by a blocking temperature distribution which is not influenced by the Co content in samples. Study of hysteresis loops shows that the magnetization at any temperature 4-300 K is a sum of ferromagnetic (FM), superparamagnetic (SPM) and paramagnetic (PM) contributions. The FM part increases and SPM part decreases with increase in Co content. However, the values of coercivity and magnetic anisotropy constant do not depend on Co content. The results suggest that CoxCu1-x alloys are formed in a spherical core-shell type structure with cobalt being concentrated near the core of particles.

Experimental evidence of body centered cubic iron in Earth's core

NASA Astrophysics Data System (ADS)

Hrubiak, R.; Meng, Y.; Shen, G.

2017-12-01

The Earth's core is mainly composed of iron. While seismic evidence has shown a liquid outer core and a solid inner core, the crystalline nature of the solid iron at the core condition remains debated, largely due to the difficulties in experimental determination of exact polymorphs at corresponding pressure-temperature conditions. We have examined crystal structures of iron up to 220 GPa and 6000 K with x-ray diffraction using a double-sided laser heating system at HPCAT, Advanced Photon Source. The iron sample is confined in a small chamber surrounded by single crystal MgO. The laser power can be modulated together with temperature measurements. The modulated heating of iron in an MgO single crystal matrix allows for microstructure analysis during heating and after the sample is quenched. We present experimental evidence of a body-centered-cubic (BCC) iron from about 100 GPa and 3000 K to at least 220 GPa and 4000 K. The observed BCC phase may be consistent with a theoretically predicted BCC phase that is dynamically stable in similar pressure-temperature conditions [1]. We will discuss the stability region of the BCC phase and the melting curve of iron and their implications in the nature of the Earth's inner core. References: A. B. Belonoshko et al., Nat. Geosci., 1-6 (2017).

Microstructure and Plastic Deformation of the As-Welded Invar Fusion Zones

NASA Astrophysics Data System (ADS)

Yao, D. J.; Zhou, D. R.; Xu, P. Q.; Lu, F. G.

2017-05-01

The as-welded Invar fusion zones were fabricated between cemented carbides and carbon steel using a Fe-Ni Invar interlayer and laser welding method. Three regions in the as-welded Invar fusion zones were defined to compare microstructures, and these were characterized and confirmed by scanning electron microscopy and X-ray diffractometry. The structure and plastic deformation mechanism for initial Invar Fe-Ni alloys and the as-welded Invar fusion zones are discussed. (1) After undergoing high-temperature thermal cycles, the microstructure of the as-welded Invar fusion zones contains γ-(Fe, Ni) solid solution (nickel dissolving in γ-Fe) with a face-centered cubic (fcc) crystal structure and mixed carbides (eutectic colonies, mixed carbides between two adjacent grains). The mixed carbides exhibited larger, coarser eutectic microstructures with a decrease in welding speed and an increase in heat input. (2) The structure of the initial Invar and the as-welded Invar is face-centered cubic γ-(Fe, Ni). (3) The as-welded Invar has a larger plastic deformation than initial Invar with an increase in local strain field and dislocation density. Slip deformation is propagated along the (111) plane. This finding helps us to understand microstructure and the formation of dislocation and plastic deformation when the Invar Fe-Ni alloy undergoes a high-temperature process.

Detail of windows at center of west elevation; camera facing ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

Detail of windows at center of west elevation; camera facing east. - Mare Island Naval Shipyard, WAVES Officers Quarters, Cedar Avenue, west side between Tisdale Avenue & Eighth Street, Vallejo, Solano County, CA

Phase Stability and Stress-Induced Transformations in Beta Titanium Alloys

NASA Astrophysics Data System (ADS)

Kolli, R. Prakash; Joost, William J.; Ankem, Sreeramamurthy

2015-06-01

In this article, we provide a brief review of the recent developments related to the relationship between phase stability and stress-induced transformations in metastable body-centered-cubic β-phase titanium alloys. Stress-induced transformations occur during tensile, compressive, and creep loading and influence the mechanical response. These transformations are not fully understood and increased understanding of these mechanisms will permit future development of improved alloys for aerospace, biomedical, and energy applications. In the first part of this article, we review phase stability and discuss a few recent developments. In the second section, we discuss the current status of understanding stress-induced transformations and several areas that require further study. We also provide our perspective on the direction of future research efforts. Additionally, we address the occurrence of the hcp ω-phase and the orthorhombic α″-martensite phase stress-induced transformations.

Cu assisted stabilization and nucleation of L1 2 precipitates in Al 0.3 CuFeCrNi 2 fcc-based high entropy alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gwalani, B.; Choudhuri, D.; Soni, V.

2017-05-01

A detailed investigation of precipitation of the ordered L12 (γ’) phase in a Al0.3CrCuFeNi2 high entropy alloy (HEA), more generally referred to as a complex concentrated alloy (CCA), reveals the role of copper (Cu) on stabilization and precipitation of the ordered L12 ( γ’) phase. Detailed characterization via coupling of scanning and transmission electron microscopy, and atom probe tomography revealed novel insights into Cu clustering within the face-centered cubic matrix of this HEA, leading to heterogeneous nucleation sites for the γ’ precipitates. The subsequent partitioning of Cu into the γ’ precipitates indicates their stabilization is due to Cu addition. Themore » γ’ order-disorder transition temperature was determined to be ~930 _C in this alloy, based on synchrotron diffraction experiments, involving in situ annealing. The growth and high temperature stability of the γ’ precipitates was also confirmed via systematic scanning electron microscopy investigations of samples annealed at temperatures in the range of 700-900 oC. The role of Cu revealed by this study can be employed in the design of precipitation strengthened HEAs, as well as in a more general sense applied to other types of superalloys, with the objective of potentially enhancing their mechanical properties at room and elevated temperatures« less

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

NASA Astrophysics Data System (ADS)

Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

2014-03-01

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

Phase Transformation Induced Self-Healing Behavior of Al-Ag Alloy.

PubMed

Michalcová, Alena; Marek, Ivo; Knaislová, Anna; Sofer, Zdeněk; Vojtěch, Dalibor

2018-01-27

Self-healing alloys are promising materials that can decrease the consequences of accidents. To detect crack formation in a material is simple task that can be performed by e.g., sonic or ultrasound detection, but it is not always possible to immediately replace the damaged parts. In this situation, it is very advantageous to have the chance to heal the crack during operation, which can be done e.g., by annealing. In this paper, self-healing behavior was proven by TEM (Transmission electron microscope) observation of crack healing after annealing. The crack was observed in the rapidly solidified Al-30Ag alloy with non-equilibrium phase composition formed by a minor amount of Ag₂Al and a supersaturated solid solution of Ag in an fcc-Al matrix (fcc = face centered cubic). After annealing at 450 °C, equilibrium phase composition was obtained by forming a higher amount of Ag₂Al. This phase transformation did not allow the crack to be healed. Subsequent annealing at 550 °C caused recrystallization to a supersaturated solid solution of Ag in fcc-Al, followed by a return to the mixture of fcc-Al and Ag₂Al by cooling, and this process was accompanied by the closing of the crack. This observation proved the self-healing possibilities of the Ag₂Al phase. Practical application of this self-healing behavior could be achieved through the dispersion of fine Ag₂Al particles in a structural material, which will enrich the material with self-healing properties.

Temporal Evolution of the Nanostructure and Phase Compositions in a Model Ni-Al-Cr Alloy

NASA Technical Reports Server (NTRS)

Sudbrack, Chantal K.; Yoon, Kevin E.; Seidman, David N.; Seidman, David N.

2006-01-01

In a Ni-5.2 Al-14.2 Cr at.% alloy with moderate solute supersaturations and a very small gamma/gamma prime lattice parameter misfit, the nanostructural and compositional pathways during gamma prime(L12) precipitation at 873 K are investigated using atom-probe tomography, conventional transmission electron microscopy, and hardness measurements. Nucleation of high number densities (N(sub v) greater than 10(sup 23) per cubic meters) of solute-rich precipitates (mean radius = [R] = 0.75 nm), with a critical nucleus composition of Ni-18.3 plus or minus 0.9 Al-9.3 plus or minus 0.7 Cr at.%, initiates between 0.0833 and 0.167 h. With increasing aging time (a) the solute concentrations decay in spheroidal precipitates ([R] less than 10 nm); (b) the observed early-stage coalescence peaks at maximum N(sub v) in coincidence with the smallest interprecipitate spacing; and (c) the reaction enters a quasi-stationary regime where growth and coarsening operate concomitantly. During this quasi-stationary regime, the c (face-centered cubic)-matrix solute supersaturations decay with a power-law dependence of about -1/3, while the dependencies of [R] and N(sub v) are 0.29 plus or minus 0.05 and -0.64 plus or minus 0.06 at a coarsening rate slower than model predications. Coarsening models allow both equilibrium phase compositions to be determined from the compositional measurements. The observed early-stage coalescence is discussed in further detail.

4. View of center tower at Clover Island, facing northeast. ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

4. View of center tower at Clover Island, facing northeast. Pasco-Kennewick automobile bridge in background, lower right. - Pasco-Kennewick Transmission Line, Columbia River Crossing Towers, Columbia Drive & Gum Street, Kennewick, Benton County, WA

Three-Dimensional Random Voronoi Tessellations: From Cubic Crystal Lattices to Poisson Point Processes

NASA Astrophysics Data System (ADS)

Lucarini, Valerio

2009-01-01

We perturb the simple cubic (SC), body-centered cubic (BCC), and face-centered cubic (FCC) structures with a spatial Gaussian noise whose adimensional strength is controlled by the parameter α and analyze the statistical properties of the cells of the resulting Voronoi tessellations using an ensemble approach. We concentrate on topological properties of the cells, such as the number of faces, and on metric properties of the cells, such as the area, volume and the isoperimetric quotient. The topological properties of the Voronoi tessellations of the SC and FCC crystals are unstable with respect to the introduction of noise, because the corresponding polyhedra are geometrically degenerate, whereas the tessellation of the BCC crystal is topologically stable even against noise of small but finite intensity. Whereas the average volume of the cells is the intensity parameter of the system and does not depend on the noise, the average area of the cells has a rather interesting behavior with respect to noise intensity. For weak noise, the mean area of the Voronoi tessellations corresponding to perturbed BCC and FCC perturbed increases quadratically with the noise intensity. In the case of perturbed SCC crystals, there is an optimal amount of noise that minimizes the mean area of the cells. Already for a moderate amount of noise ( α>0.5), the statistical properties of the three perturbed tessellations are indistinguishable, and for intense noise ( α>2), results converge to those of the Poisson-Voronoi tessellation. Notably, 2-parameter gamma distributions constitute an excellent model for the empirical pdf of all considered topological and metric properties. By analyzing jointly the statistical properties of the area and of the volume of the cells, we discover that also the cells shape, measured by the isoperimetric quotient, fluctuates. The Voronoi tessellations of the BCC and of the FCC structures result to be local maxima for the isoperimetric quotient among space

TA [B] Predicting Microstructure-Creep Resistance Correlation in High Temperature Alloys over Multiple Time Scales

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tomar, Vikas

2017-03-06

DoE-NETL partnered with Purdue University to predict the creep and associated microstructure evolution of tungsten-based refractory alloys. Researchers use grain boundary (GB) diagrams, a new concept, to establish time-dependent creep resistance and associated microstructure evolution of grain boundaries/intergranular films GB/IGF controlled creep as a function of load, environment, and temperature. The goal was to conduct a systematic study that includes the development of a theoretical framework, multiscale modeling, and experimental validation using W-based body-centered-cubic alloys, doped/alloyed with one or two of the following elements: nickel, palladium, cobalt, iron, and copper—typical refractory alloys. Prior work has already established and validated amore » basic theory for W-based binary and ternary alloys; the study conducted under this project extended this proven work. Based on interface diagrams phase field models were developed to predict long term microstructural evolution. In order to validate the models nanoindentation creep data was used to elucidate the role played by the interface properties in predicting long term creep strength and microstructure evolution.« less

Electrodeposition of Nanocrystalline Ni–Fe Alloy Coatings Based on 1-Butyl-3-Methylimidazolium-Hydrogen Sulfate Ionic Liquid.

PubMed

He, Xinkuai; Zhang, Chuang; Zhu, Qingyun; Lu, Haozi; Cai, Youxing; Wu, Luye

2017-02-01

The electrodeposition of nanocrystalline Ni–Fe alloy coatings and associated nucleation/growth processes are investigated on the glassy carbon (GC) electrode in 1-butyl-3-methylimidazolium-hydrogen sulfate ([BMIM]HSO4) ionic liquid (IL). Cyclic voltammetric data suggest that the co-electrodeposition of Ni–Fe alloys is quasi-reversible. Moreover, chronoamperometry results indicate that the electrodeposition proceeds via a simultaneous nucleation and three-dimensional growth mechanism. In addition, the effects of electrodeposition potential and electrolyte temperature on the coating thickness and Fe content are also studied. The microstructure and composition of the Ni–Fe alloy coatings on Cu substrate are investigated using scanning electron microscopy (SEM), X-ray diffraction (XRD) and energy-dispersive spectroscopy (EDS). SEM observations show that these electrodeposits present a dense and compact structure, EDS analysis indicates that the coatings are composed of Ni and Fe, XRD pattern shows the coatings are crystalline with a face-centred cubic (fcc) structure. Tafel plots reveal that the Ni–Fe alloy prepared from [BMIM]HSO4 IL presents better corrosion resistance than that of pure Ni.

On the Cubic Lattice Green Functions

NASA Astrophysics Data System (ADS)

Joyce, G. S.

1994-05-01

Wheatstone Physics Laboratory, King's College, University of London, Strand, London WC2R 2LS, U.K. It is proved that K (k+) = [(4-eta )1/2 - (1 - eta )1/2]K(k-), where eta is a complex variable which lies in a certain region R2 of the eta plane, and K (k±) are complete elliptic integrals of the first kind with moduli k± which are given by k±2equiv k±2(eta ) = 1/2 ± 1/4eta (4 - eta )1/2 - 1/4(2-eta )(1-eta )1/2. This basic result is then used to express the face-centred cubic and simple cubic lattice Green functions at the origin in terms of the square of a complete elliptic integral of the first kind. Several new identities involving the Heun function F(a, b; α , β , γ , δ ; eta ) are also derived. Next it is shown that the three cubic lattice Green functions all have parametric representations which involve the Green function for the two-dimensional honeycomb lattice. Finally, the results are applied to a variety of problems in lattice statistics. In particular, a new simplified formula for the generating function of staircase polygons on a four-dimensional hypercubic lattice is derived.

The role of grain boundaries in hydrogen diffusion in metals at 25 C

NASA Technical Reports Server (NTRS)

Danford, M. D.

1993-01-01

The effect of grain size on hydrogen diffusion at 25 C was examined for 4340 steel (body-centered cubic) and for Inconel 718 (face-centered cubic). It was found that the effect of grain size is important for body-centered cubic structures, but plays a much less important role in face centered cubic structures. Accurate measurements of hydrogen desorption coefficients during hydrogen desorption show that these are not greatly different for both types of structures.

On Nb Silicide Based Alloys: Alloy Design and Selection.

PubMed

Tsakiropoulos, Panos

2018-05-18

The development of Nb-silicide based alloys is frustrated by the lack of composition-process-microstructure-property data for the new alloys, and by the shortage of and/or disagreement between thermodynamic data for key binary and ternary systems that are essential for designing (selecting) alloys to meet property goals. Recent publications have discussed the importance of the parameters δ (related to atomic size), Δχ (related to electronegativity) and valence electron concentration (VEC) (number of valence electrons per atom filled into the valence band) for the alloying behavior of Nb-silicide based alloys (J Alloys Compd 748 (2018) 569), their solid solutions (J Alloys Compd 708 (2017) 961), the tetragonal Nb₅Si₃ (Materials 11 (2018) 69), and hexagonal C14-NbCr₂ and cubic A15-Nb₃X phases (Materials 11 (2018) 395) and eutectics with Nb ss and Nb₅Si₃ (Materials 11 (2018) 592). The parameter values were calculated using actual compositions for alloys, their phases and eutectics. This paper is about the relationships that exist between the alloy parameters δ, Δχ and VEC, and creep rate and isothermal oxidation (weight gain) and the concentrations of solute elements in the alloys. Different approaches to alloy design (selection) that use property goals and these relationships for Nb-silicide based alloys are discussed and examples of selected alloy compositions and their predicted properties are given. The alloy design methodology, which has been called NICE (Niobium Intermetallic Composite Elaboration), enables one to design (select) new alloys and to predict their creep and oxidation properties and the macrosegregation of Si in cast alloys.

Single-crystalline cubic structured InP nanosprings

NASA Astrophysics Data System (ADS)

Shen, G. Z.; Bando, Y.; Zhi, C. Y.; Yuan, X. L.; Sekiguchi, T.; Golberg, D.

2006-06-01

Cubic structured nanosprings, InP nanosprings, have been synthesized via a simple thermochemical process using InP and ZnS as the source materials. Each InP nanospring is formed by rolling up a single InP nanobelt with the growth direction along the ⟨111⟩ orientation. The formation of these novel nanostructures is mainly attributed to the minimization of the electrostatic energy due to the polar charges on the ±(002) side surfaces of cubic InP. Cathodoluminescence properties were also studied, which reveal that the InP nanosprings have three emission bands centered at ˜736, ˜920, and ˜980nm.

Alloy and method of producing the same

DOEpatents

Hufnagel, Todd C.; Ott, Ryan T.; Fan, Cang; Kecskes, Laszlo

2005-07-19

In accordance with a preferred embodiment of the invention, an alloy or other composite material is provided formed of a bulk metallic glass matrix with a microstructure of crystalline metal particles. The alloy preferably has a composition of (X.sub.a Ni.sub.b Cu.sub.c).sub.100-d-c Y.sub.d Al.sub.c, wherein the sum of a, b and c equals 100, wherein 40.ltoreq.a.ltoreq.80, 0.ltoreq.b.ltoreq.35, 0.ltoreq.c.ltoreq.40, 4.ltoreq.d.ltoreq.30, and 0.ltoreq.e.ltoreq.20, and wherein preferably X is composed of an early transition metal and preferably Y is composed of a refractory body-centered cubic early transition metal. A preferred embodiment of the invention also provides a method of producing an alloy composed of two or more phases at ambient temperature. The method includes the steps of providing a metastable crystalline phase composed of at least two elements, heating the metastable crystalline phase together with at least one additional element to form a liquid, casting the liquid, and cooling the liquid to form the alloy. In accordance with a preferred embodiment of the invention, the composition and cooling rate of the liquid can be controlled to determine the volume fraction of the crystalline phase and determine the size of the crystalline particles, respectively.

Isoelectronic substitutions and aluminium alloying in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

NASA Astrophysics Data System (ADS)

von Rohr, Fabian O.; Cava, Robert J.

2018-03-01

High-entropy alloys (HEAs) are a new class of materials constructed from multiple principal elements statistically arranged on simple crystallographic lattices. Due to the large amount of disorder present, they are excellent model systems for investigating the properties of materials intermediate between crystalline and amorphous states. Here we report the effects of systematic isoelectronic replacements, using Mo-Y, Mo-Sc, and Cr-Sc mixtures, for the valence electron count 4 and 5 elements in the body-centered cubic (BCC) Ta-Nb-Zr-Hf-Ti high-entropy alloy (HEA) superconductor. We find that the superconducting transition temperature Tc strongly depends on the elemental makeup of the alloy, and not exclusively its electron count. The replacement of niobium or tantalum by an isoelectronic mixture lowers the transition temperature by more than 60%, while the isoelectronic replacement of hafnium, zirconium, or titanium has a limited impact on Tc. We further explore the alloying of aluminium into the nearly optimal electron count [TaNb] 0.67(ZrHfTi) 0.33 HEA superconductor. The electron count dependence of the superconducting Tc for (HEA)Al x is found to be more crystallinelike than for the [TaNb] 1 -x(ZrHfTi) x HEA solid solution. For an aluminum content of x =0.4 the high-entropy stabilization of the simple BCC lattice breaks down. This material crystallizes in the tetragonal β -uranium structure type and superconductivity is not observed above 1.8 K.

Processes and time scales of magmatic evolution as revealed by Fe-Mg chemical and isotopic zoning in natural olivines

NASA Astrophysics Data System (ADS)

Oeser, Martin; Dohmen, Ralf; Horn, Ingo; Schuth, Stephan; Weyer, Stefan

2015-04-01

In this study, we applied high-precision in situ Fe and Mg isotope analyses by femtosecond laser ablation (fs-LA) MC-ICP-MS on chemically zoned olivine xeno- and phenocrysts from intra-plate volcanic regions in order to investigate the magnitude of Fe and Mg isotope fractionation and its suitability to gain information on magma evolution. Our results show that chemical zoning (i.e., Mg#) in magmatic olivines is commonly associated with significant zoning in δ56Fe and δ26Mg (up to 1.7‰ and 0.7‰, respectively). We explored different cases of kinetic fractionation of Fe and Mg isotopes by modeling diffusion in the melt or olivine and simultaneous growth or dissolution. Combining the information of chemical and isotopic zoning in olivine allows to distinguish between various processes that may occur during magma evolution, namely diffusive Fe-Mg exchange between olivine and melt, rapid crystal growth, and Fe-Mg inter-diffusion simultaneous to crystal dissolution or growth. Chemical diffusion in olivine appears to be the dominant process that drives isotope fractionation in magmatic olivine. Simplified modeling of Fe and Mg diffusion is suitable to reproduce both the chemical and the isotopic zoning in most of the investigated olivines and, additionally, provides time information about magmatic processes. For the Massif Central (France), modeling of diffusive re-equilibration of mantle olivines in basanites revealed a short time span (<2 years) between the entrainment of a mantle xenolith in an intra-plate basaltic magma and the eruption of the magma. Furthermore, we determined high cooling rates (on the order of a few tens to hundreds of °C per year) for basanite samples from a single large outcrop in the Massif Central, which probably reflects the cooling of a massive lava flow after eruption. Results from the modeling of Fe and Mg isotope fractionation in olivine point to a systematic difference between βFe and βMg (i.e., βFe/βMg ≈ 2), implying that the

Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys

NASA Astrophysics Data System (ADS)

Tian, Fuyang; Wang, Yang; Vitos, Levente

2017-01-01

We investigate the elastic moduli, ideal tensile strength, and thermodynamic properties of TiVNb and AlTiVNb refractory medium-entropy alloys (HEAs) by using ab initio alloy theories: the coherent potential approximation (CPA), the special quasi-random supercell (SQS), and a 432-atom supercell (SC). We find that with increasing number of alloy components, the SQS elastic constants become sensitive to the supercell size. The predicted elastic moduli are consistent with the available experiments. Aluminum doping decreases the stability of the body centered cubic phase. The ideal tensile strength calculation indicates that adding equiatomic Al to TiVNb random solid solution increases the intrinsic strength (ideal strain increase from 9.6% to 11.8%) and decreases the intrinsic strength (from 9.6 to 5.7 GPa). Based on the equation of states calculated by the CPA and SC methods, the thermodynamic properties obtained by the two ab initio methods are assessed. The L21 AlTiVNb (Ti-Al-V-Nb) alloy is predicted to be thermodynamically and dynamically stable with respect to the solid solution.

On Nb Silicide Based Alloys: Alloy Design and Selection

PubMed Central

Tsakiropoulos, Panos.

2018-01-01

The development of Nb-silicide based alloys is frustrated by the lack of composition-process-microstructure-property data for the new alloys, and by the shortage of and/or disagreement between thermodynamic data for key binary and ternary systems that are essential for designing (selecting) alloys to meet property goals. Recent publications have discussed the importance of the parameters δ (related to atomic size), Δχ (related to electronegativity) and valence electron concentration (VEC) (number of valence electrons per atom filled into the valence band) for the alloying behavior of Nb-silicide based alloys (J Alloys Compd 748 (2018) 569), their solid solutions (J Alloys Compd 708 (2017) 961), the tetragonal Nb5Si3 (Materials 11 (2018) 69), and hexagonal C14-NbCr2 and cubic A15-Nb3X phases (Materials 11 (2018) 395) and eutectics with Nbss and Nb5Si3 (Materials 11 (2018) 592). The parameter values were calculated using actual compositions for alloys, their phases and eutectics. This paper is about the relationships that exist between the alloy parameters δ, Δχ and VEC, and creep rate and isothermal oxidation (weight gain) and the concentrations of solute elements in the alloys. Different approaches to alloy design (selection) that use property goals and these relationships for Nb-silicide based alloys are discussed and examples of selected alloy compositions and their predicted properties are given. The alloy design methodology, which has been called NICE (Niobium Intermetallic Composite Elaboration), enables one to design (select) new alloys and to predict their creep and oxidation properties and the macrosegregation of Si in cast alloys. PMID:29783707

Melting curves and entropy of fusion of body-centered cubic tungsten under pressure

NASA Astrophysics Data System (ADS)

Liu, Chun-Mei; Chen, Xiang-Rong; Xu, Chao; Cai, Ling-Cang; Jing, Fu-Qian

2012-07-01

The melting curves and entropy of fusion of body-centered cubic (bcc) tungsten (W) under pressure are investigated via molecular dynamics (MD) simulations with extended Finnis-Sinclair (EFS) potential. The zero pressure melting point obtained is better than other theoretical results by MD simulations with the embedded-atom-method (EAM), Finnis-Sinclair (FS) and modified EAM potentials, and by ab initio MD simulations. Our radial distribution function and running coordination number analyses indicate that apart from the expected increase in disorder, the main change on going from solid to liquid is thus a slight decrease in coordination number. Our entropy of fusion of W during melting, ΔS, at zero pressure, 7.619 J/mol.K, is in good agreement with the experimental and other theoretical data. We found that, with the increasing pressure, the entropy of fusion ΔS decreases fast first and then oscillates with pressure; when the pressure is higher than 100 GPa, the entropy of fusion ΔS is about 6.575 ± 0.086 J/mol.K, which shows less pressure effect.

Getting off the Bain path: Are there any metastable states of cubic elements?

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Boyer, Larry L.

2003-03-01

Body-centered and face-centered cubic crystals can be considered as special cases of a body-centered tetragonal crystal with c/a = 1 and 2, respectively. First-principles calculations along this Bain path show that elements with an fcc (bcc) ground state are elastically unstable with respect to a tetragonal distortion in the bcc (fcc) phase. Starting with a normally fcc element and calculating E(c/a) for c/a < 1 we find a local minimum near c/a = 2/3, while for a bcc element we find a local minimum at some c/a > 2. It is tempting to conclude that these bct minima, which are required by continuity, are metastable, but calculations by several authors show that, at least for Al, Cu, and Pd, the bct structures are unstable with respect to an orthorhombic distortion. We use a simple "magic strain" construction(L. L. Boyer, Acta Cryst. A) 45, FC29 (1989).(M. J. Mehl and L. L. Boyer, Phys. Rev. B) 43, 9498 (1991). to study the stability of these bct states, and present examples which suggest that no fcc or bcc element has a metastable bct state.

Synthesis, mechanical properties and corrosion behavior of powder metallurgy processed Fe/Mg2Si composites for biodegradable implant applications.

PubMed

Sikora-Jasinska, M; Paternoster, C; Mostaed, E; Tolouei, R; Casati, R; Vedani, M; Mantovani, D

2017-12-01

Recently, Fe and Fe-based alloys have shown their potential as degradable materials for biomedical applications. Nevertheless, the slow corrosion rate limits their performance in certain situations. The shift to iron matrix composites represents a possible approach, not only to improve the mechanical properties, but also to accelerate and tune the corrosion rate in a physiological environment. In this work, Fe-based composites reinforced by Mg 2 Si particles were proposed. The initial powders were prepared by different combinations of mixing and milling processes, and finally consolidated by hot rolling. The influence of the microstructure on mechanical properties and corrosion behavior of Fe/Mg 2 Si was investigated. Scanning electron microscopy and X-ray diffraction were used for the assessment of the composite structure. Tensile and hardness tests were performed to characterize the mechanical properties. Potentiodynamic and static corrosion tests were carried out to investigate the corrosion behavior in a pseudo-physiological environment. Samples with smaller Mg 2 Si particles showed a more homogenous distribution of the reinforcement. Yield and ultimate tensile strength increased when compared to those of pure Fe (from 400MPa and 416MPa to 523MPa and 630MPa, respectively). Electrochemical measurements and immersion tests indicated that the addition of Mg 2 Si could increase the corrosion rate of Fe even twice (from 0.14 to 0.28mm·year -1 ). It was found that the preparation method of the initial composite powders played a major role in the corrosion process as well as in the corrosion mechanism of the final composite. Copyright © 2017 Elsevier B.V. All rights reserved.

High-pressure and high-temperature phase diagram for Fe0.9Ni0.1-H alloy

NASA Astrophysics Data System (ADS)

Shibazaki, Yuki; Terasaki, Hidenori; Ohtani, Eiji; Tateyama, Ryuji; Nishida, Keisuke; Funakoshi, Ken-ichi; Higo, Yuji

2014-03-01

Planetary cores are considered to consist of an iron-nickel (Fe-Ni) alloy and light elements and hydrogen is one of plausible light elements in the core. Here we have performed in situ X-ray diffraction experiments on an Fe0.9Ni0.1-H system up to 15.1 GPa and 1673 K, and investigated the effect of Ni on phase relations of FeHx under high pressure and high temperature. The experimental system in the present work was oversaturated with hydrogen. We found a face-center-cubic (fcc) phase (with hydrogen concentration up to x∼1) and a body-center-cubic (bcc) phase (x < 0.1) as stable phases. The partial melting was observed below 6 GPa. We could not observe a double-hexagonal-close-packed (dhcp) phase because of limitations in pressure and temperature conditions. The stability field of each phase of Fe0.9Ni0.1Hx was almost same as that of FeHx. The solidus of Fe0.9Ni0.1Hx was 500-700 K lower than the melting curve of Fe and its liquidus was 400-600 K lower than that of Fe in the pressure range of this study. Both the solidus and liquidus of Fe0.9Ni0.1Hx were depressed at around 3.5 GPa, as was the solidus of FeHx. The hydrogen contents in fcc-Fe0.9Ni0.1Hx just below solidus were slightly lower than those of fcc-FeHx, which suggests that nickel is likely to prevent dissolution of hydrogen into iron. Due to the lower hydrogen solubilities in Fe0.9Ni0.1 compared to Fe, the solidus of Fe0.9Ni0.1Hx is about 100-150 K higher than that of FeHx.

The role of nickel in radiation damage of ferritic alloys

DOE PAGES

Osetsky, Y.; Anento, Napoleon; Serra, Anna; ...

2014-11-26

According to modern theory, damage evolution under neutron irradiation depends on the fraction of self-interstitial atoms (SIAs) produced in the form of one-dimensional glissile clusters. These clusters, having a low interaction cross-section with other defects, are absorbed mainly by grain boundaries and dislocations, creating the so-called production bias. It is known empirically that the addition of certain alloying elements influences many radiation effects, including swelling; however, the mechanisms are unknown in many cases. In this study, we report the results of an extensive multi-technique atomistic level modeling study of SIA clusters mobility in body-centered cubic Fe–Ni alloys. We have foundmore » that Ni interacts strongly with the periphery of clusters, affecting their mobility. The total effect is defined by the number of Ni atoms interacting with the cluster at the same time and can be significant, even in low-Ni alloys. Thus a 1 nm (37SIAs) cluster is practically immobile at T < 500 K in the Fe–0.8 at.% Ni alloy. Increasing cluster size and Ni content enhances cluster immobilization. Finally, this effect should have quite broad consequences in void swelling, matrix damage accumulation and radiation induced hardening and the results obtained help to better understand and predict the effects of radiation in Fe–Ni ferritic alloys.« less

Microstructure and Room-Temperature Mechanical Properties of FeCrMoVTi x High-Entropy Alloys

NASA Astrophysics Data System (ADS)

Guo, Jun; Huang, Xuefei; Huang, Weigang

2017-07-01

FeCrMoVTi x ( x values represent the molar ratio, where x = 0, 0.5, 1.0, 1.5, and 2.0) high-entropy alloys were prepared by a vacuum arc melting method. The effects of Ti element on the microstructure and room-temperature mechanical properties of the as-cast FeCrMoVTi x alloys were investigated. The results show that the prepared alloys exhibited typical dendritic microstructure and the size of the microstructure became fine with increasing Ti content. The FeCrMoV alloy exhibited a single body-centered cubic structure (BCC1) and the alloys prepared with Ti element exhibited BCC1 + BCC2 mixed structure. The new BCC2 phase is considered as (Fe, Ti)-rich phase and was distributed in the dendrite region. With the increase of Ti content, the volume fraction of the BCC2 phase increased and its shape changed from a long strip to a network. For the FeCrMoV alloy, the fracture strength, plastic strain, and hardness reached as high as 2231 MPa, 28.2%, and 720 HV, respectively. The maximum hardness of 887 HV was obtained in the FeCrMoVTi alloy. However, the fracture strength, yield stress, and plastic strain of the alloys decreased continuously as Ti content increased. In the room-temperature compressive test, the alloys showed typical brittle fracture characteristics.

High- and low-Am RE inclusion phases in a U-Np-Pu-Am-Zr alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Janney, Dawn E.; Madden, James W.; O'Holleran, Thomas P.

2015-03-01

Structural, microstructural, and microchemical data were collected from rare-earth inclusions in an as-cast U-Pu-Zr alloy with ~3 at% Am, 2% Np, and 9% rare-earth elements (La, Ce, Pr, and Nd). Two RE phases with different concentrations of Am were identified. The composition of high-Am RE inclusions is ~2-5 at% La, 15-20 % Ce, 5-10% Pr, 25-45% Nd, 1% Np, 5-10% Pu, and 10-20% Am. Some areas also have O, although this does not appear to be an essential part of the high-Am RE phase. The inclusions have a face-centered cubic structure with a lattice parameter a ~ 0.54 nm. Themore » composition of the only low-Am RE inclusion studied in detail is ~~35-40 at% O, 40-45 % Nd, 1-2% Zr, 4-5% La, 9-10% Ce, and 6-7% Pr. This inclusion is an oxide with a crystal structure similar to the room-temperature structure of Nd 2O 3. Microstructural features suggest that oxidation occurred during casting, and that early crystallization of high-temperature oxides led to formation of two distinct RE phases.« less

Grain Refinement and Texture Mitigation in Low Boron Containing TiAl-Alloys

NASA Astrophysics Data System (ADS)

Hecht, Ulrike; Witusiewicz, Victor T.

2017-12-01

Controlling the grain size and texture of lamellar TiAl-alloys is essential for well-balanced creep and fatigue properties. Excellent refinement and texture mitigation are achieved in aluminum lean alloys by low boron additions of 0.2 at.%. This amount is sufficient to promote in situ formation of ultrafine borides during the last stages of body centered cubic (BCC) solidification. The borides subsequently serve as nucleation sites for hexagonal close packed (HCP) during the BCC-HCP phase transformation. Bridgman solidification experiments with alloy Ti-43Al-8Nb-0.2C-0.2B were performed under a different growth velocity, i.e., cooling rate, to evaluate the HCP grain size distribution and texture. For slow-to-moderate cooling rates, about 65% of HCP grains are randomly oriented, despite the pronounced texture of the parent BCC phase resulting from directional solidification. For high cooling rates, obtained by quenching, texture mitigation is less pronounced. Only 28% of the HCP grains are randomly oriented, the majority being crystallographic variants of the Burgers orientation relationship.

Structural origin underlying poor glass forming ability of Al metallic glass

NASA Astrophysics Data System (ADS)

Li, F.; Liu, X. J.; Hou, H. Y.; Chen, G.; Chen, G. L.

2011-07-01

We performed molecular dynamics simulations to study the glass formation and local atomic structure of rapidly quenched Al. Both potential energy and structural parameters indicate that the glass transition temperature of amorphous Al is as low as 300 K, which may lead to the poor thermal stability of the amorphous Al as it is prone to crystallize even at room temperature. Voronoi polyhedra analysis reveals that the most popular polyhedron is the deformed body-centered cubic (bcc) cluster characterized by the index < 0, 3, 6, 4 > in the amorphous Al, while the icosahedron with the index < 0, 0, 12, 0 > is always predominant in bulk metallic glass formers with excellent glass forming ability (GFA). Moreover, these deformed-bcc short-range orders can make up medium-range orders via the linkage of vertex-, edge-, face-, intercrossed-shared atoms, which are believed to more easily transform into face-centered cubic (fcc) Al nanocrystal compared with the icosahedral clusters in terms of the symmetrical similarity between bcc and fcc structures. This finding could unveil the structural origin of poor GFA of Al-based alloys.

Helium accumulation and bubble formation in FeCoNiCr alloy under high fluence He+ implantation

NASA Astrophysics Data System (ADS)

Chen, Da; Tong, Y.; Li, H.; Wang, J.; Zhao, Y. L.; Hu, Alice; Kai, J. J.

2018-04-01

Face-centered cubic (FCC) high-entropy alloys (HEA), as emerging alloys with equal-molar or near equal-molar constituents, show a promising radiation damage resistance under heavy ion bombardment, making them potential for structural material application in next-generation nuclear reactors, but the accumulation of light helium ions, a product of nuclear fission reaction, has not been studied. The present work experimentally studied the helium accumulation and bubble formation at implantation temperatures of 523 K, 573 K and 673 K in a homogenized FCC FeCoNiCr HEA, a HEA showing excellent radiation damage resistance under heavy ion irradiation. The size and population density of helium bubbles in FeCoNiCr samples were quantitatively analyzed through transmission electron microscopy (TEM), and the helium content existing in bubbles were estimated from a high-pressure Equation of State (EOS). We found that the helium diffusion in such condition was dominated by the self-interstitial/He replacement mechanism, and the corresponding activation energy in FeCoNiCr is comparable with the vacancy migration energy in Ni and austenitic stainless steel but only 14.3%, 31.4% and 51.4% of the accumulated helium precipitated into helium bubbles at 523 K, 573 K and 673 K, respectively, smaller than the pure Ni case. Importantly, the small bubble size suggested that FeCoNiCr HEA has a high resistance of helium bubble formation compared with Ni and steels.

Phase transitions in the antiferromagnetic Ising model on a body-centered cubic lattice with interactions between next-to-nearest neighbors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murtazaev, A. K.; Ramazanov, M. K., E-mail: sheikh77@mail.ru; Kassan-Ogly, F. A.

2015-01-15

Phase transitions in the antiferromagnetic Ising model on a body-centered cubic lattice are studied on the basis of the replica algorithm by the Monte Carlo method and histogram analysis taking into account the interaction of next-to-nearest neighbors. The phase diagram of the dependence of the critical temperature on the intensity of interaction of the next-to-nearest neighbors is constructed. It is found that a second-order phase transition is realized in this model in the investigated interval of the intensities of interaction of next-to-nearest neighbors.

Metal Dusting: Catastrophic Corrosion by Carbon

NASA Astrophysics Data System (ADS)

Young, David J.; Zhang, Jianqiang

2012-12-01

Reducing gases rich in carbon-bearing species such as CO can be supersaturated with respect to graphite at intermediate temperatures of about 400-700°C. Engineering alloys such as low-alloy and stainless steels, and heat-resisting iron-, nickel-, and cobalt-base alloys catalyze gas processes that release the carbon. An understanding of how the resulting carbon deposition can destroy alloys at a catastrophically rapid rate has been the objective of a great deal of research. The current review of recent work on metal dusting covers the mass transfer—principally carbon diffusion—and graphite nucleation processes involved. A clear distinction emerges between ferritic alloys, which form cementite and precipitate graphite within that carbide, and austenitics that nucleate graphite directly within the metal. The latter process is facilitated by the strong orientation relationship between the graphite and face-centered cubic (fcc) lattices. Strategies for the control of dusting are briefly outlined.

Rhombohedral to Cubic Conversion of GeTe via MnTe Alloying Leads to Ultralow Thermal Conductivity, Electronic Band Convergence, and High Thermoelectric Performance.

PubMed

Zheng, Zheng; Su, Xianli; Deng, Rigui; Stoumpos, Constantinos; Xie, Hongyao; Liu, Wei; Yan, Yonggao; Hao, Shiqiang; Uher, Ctirad; Wolverton, Chris; Kanatzidis, Mercouri G; Tang, Xinfeng

2018-02-21

In this study, a series of Ge 1-x Mn x Te (x = 0-0.21) compounds were prepared by a melting-quenching-annealing process combined with spark plasma sintering (SPS). The effect of alloying MnTe into GeTe on the structure and thermoelectric properties of Ge 1-x Mn x Te is profound. With increasing content of MnTe, the structure of the Ge 1-x Mn x Te compounds gradually changes from rhombohedral to cubic, and the known R3m to Fm-3m phase transition temperature of GeTe moves from 700 K closer to room temperature. First-principles density functional theory calculations show that alloying MnTe into GeTe decreases the energy difference between the light and heavy valence bands in both the R3m and Fm-3m structures, enhancing a multiband character of the valence band edge that increases the hole carrier effective mass. The effect of this band convergence is a significant enhancement in the carrier effective mass from 1.44 m 0 (GeTe) to 6.15 m 0 (Ge 0.85 Mn 0.15 Te). In addition, alloying with MnTe decreases the phonon relaxation time by enhancing alloy scattering, reduces the phonon velocity, and increases Ge vacancies all of which result in an ultralow lattice thermal conductivity of 0.13 W m -1 K -1 at 823 K. Subsequent doping of the Ge 0.9 Mn 0.1 Te compositions with Sb lowers the typical very high hole carrier concentration and brings it closer to its optimal value enhancing the power factor, which combined with the ultralow thermal conductivity yields a maximum ZT value of 1.61 at 823 K (for Ge 0.86 Mn 0.10 Sb 0.04 Te). The average ZT value of the compound over the temperature range 400-800 K is 1.09, making it the best GeTe-based thermoelectric material.

Temperature Dependence of the Mechanical Properties of Equiatomic Solid Solution Alloys with FCC Crystal Structures

DOE PAGES

Wu, Zhenggang; Bei, Hongbin; Pharr, George M.; ...

2014-10-03

We found that compared to decades-old theories of strengthening in dilute solid solutions, the mechanical behavior of concentrated solid solutions is relatively poorly understood. A special subset of these materials includes alloys in which the constituent elements are present in equal atomic proportions, including the high-entropy alloys of recent interest. A unique characteristic of equiatomic alloys is the absence of “solvent” and “solute” atoms, resulting in a breakdown of the textbook picture of dislocations moving through a solvent lattice and encountering discrete solute obstacles. Likewise, to clarify the mechanical behavior of this interesting new class of materials, we investigate heremore » a family of equiatomic binary, ternary and quaternary alloys based on the elements Fe, Ni, Co, Cr and Mn that were previously shown to be single-phase face-centered cubic (fcc) solid solutions. The alloys were arc-melted, drop-cast, homogenized, cold-rolled and recrystallized to produce equiaxed microstructures with comparable grain sizes. Tensile tests were performed at an engineering strain rate of 10 -3 s -1 at temperatures in the range 77–673 K. Unalloyed fcc Ni was processed similarly and tested for comparison. The flow stresses depend to varying degrees on temperature, with some (e.g. NiCoCr, NiCoCrMn and FeNiCoCr) exhibiting yield and ultimate strengths that increase strongly with decreasing temperature, while others (e.g. NiCo and Ni) exhibit very weak temperature dependencies. Moreover, to better understand this behavior, the temperature dependencies of the yield strength and strain hardening were analyzed separately. Lattice friction appears to be the predominant component of the temperature-dependent yield stress, possibly because the Peierls barrier height decreases with increasing temperature due to a thermally induced increase of dislocation width. In the early stages of plastic flow (5–13% strain, depending on material), the temperature

Deformation Twins in Nanocrystalline Body-Centered Cubic Mo as Predicted by Molecular Dynamics Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Michael Tonks; Bulent biner; Yongfeng Zhang

2012-10-01

This work studies deformation twins in nanocrystalline body-centered cubic Mo, including the nucleation and growth mechanisms as well as their effects on ductility, through molecular dynamics simulations. The deformation processes of nanocrystalline Mo are simulated using a columnar grain model with three different orientations. The deformation mechanisms identified, including dislocation slip, grain-boundary-mediated plasticity, deformation twins and martensitic transformation, are in agreement with previous studies. In (1 1 0) columnar grains, the deformation is dominated by twinning, which nucleates primarily from the grain boundaries by successive emission of twinning partials and thickens by jog nucleation in the grain interiors. Upon arrestmore » by a grain boundary, the twin may either produce continuous plastic strain across the grain boundary by activating compatible twinning/slip systems or result in intergranular failure in the absence of compatible twinning/slip systems in the neighboring grain. Multiple twinning systems can be activated in the same grain, and the competition between them favors those capable of producing continuous deformation across the grain boundary.« less

Surprising stability of neutral interstitial hydrogen in diamond and cubic BN

DOE PAGES

Lyons, J. L.; Van de Walle, C. G.

2016-01-21

We report that in virtually all semiconductors and insulators, hydrogen interstitials (H i) act as negative-U centers, implying that hydrogen is never stable in the neutral charge state. Using hybrid density functional calculations, we find a different behavior for H i in diamond and cubic BN. In diamond, H i is a very strong positive-U center, and the H 0 icharge state is stable over a Fermi-level range of more than 2 eV. In cubic BN, a III-V compound similar to diamond, we also find positive-U behavior, though over a much smaller Fermi-level range. Finally, these results highlight the uniquemore » behavior of Hi in these covalent wide-band-gap semiconductors.« less

Surfactant-Enabled Epitaxy of Smooth, Cubic Oxides on Gallium Nitride

NASA Astrophysics Data System (ADS)

Paisley, Elizabeth Aldret

Epitaxial integration of polar oxides with polar semiconductors presents the possibility of tunable 2D charge carriers at polar interfaces and integration of non-linear dielectric properties if defect densities are low and interfaces are smooth. Achieving this in materials with highly dissimilar structure and symmetry remains a serious challenge and requires a dramatically improved understanding of chemically and structurally dissimilar interfaces and their synthesis. Current efforts to achieve such devices are impeded by the fact that many polar oxides have a close-packed cubic substructure that requires the oxide to grow along the {111} direction, which is compatible with hexagonal (0002) GaN. Since the {111} direction is not the lowest energy face for these oxides, conventional methods used to synthesize these oxides usually allow the interface to compensate by forming facets resulting in defects, detrimental to the sustaining interface conductivity. This thesis demonstrates a new methodology developed to allow in situ stabilization of desired crystallographic habits where water vapor is utilized during growth to hydroxylate the oxide (111) surfaces, changing the equilibrium habit from cubic to octahedral, eliminating the (100)-faceting tendency. Bulk thermodynamic calculations show that a hydroxide termination can stabilize the (111)-face. Further, Ca(OH)2 (the structure likely to represent such termination) provides a low-energy surface with six-fold symmetry and atomic registry matching {111}-CaO and GaN. Additionally, the relative free energies of formation for CaO and Ca(OH)2 provide an adequate processing window to avoid competition between oxide and hydroxide deposition. This approach is demonstrated for three model systems of rocksalt oxides grown along a polar direction on GaN: MgO, CaO, and lattice-matched compositions: Mg0.52Ca0.48O. MBE growth of smooth (111) CaO is demonstrated using RHEED intensity vs. time oscillations that show layer

Experimental and Computational Investigation of High Entropy Alloys for Elevated-Temperature Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liaw, Peter; Zhang, Fan; Zhang, Chuan

2016-07-30

To create and design novel structural materials with enhanced creep-resistance, fundamental studies have been conducted on high-entropy alloys (HEAs), using (1) thermodynamic calculations, (2) mechanical tests, (3) neutron diffraction, (4) characterization techniques, and (5) crystal-plasticity finite-element modeling (CPFEM), to explore future candidates for next-generation power plants. All the constituent binary and ternary systems of the Al-Cr-Cu-Fe-Mn-Ni and Al-Co-Cr-Fe-Ni systems were thermodynamically modeled within the whole composition range. Comparisons between the calculated phase diagrams and literature data are in good agreement. Seven types of HEAs were fabricated from Al-Cr-Cu-Fe-Mn-Ni and Al-Co-Cr-Fe-Ni systems. The Al xCrCuFeMnNi HEAs have disordered [face-centered cubic (FCC)more » + body-centered cubic (BCC)] crystal structures, not FCC or BCC single structure. Excessive alloying of the Al element results in the change of both microstructural and mechanical properties in Al xCoCrFeNi HEAs. There are mainly three structural features in Al xCoCrFeNi: (1) the morphology, (2) the volume fractions of the constitute phases, and (3) existing temperatures of all six phases. After homogenization, the Al 0.3CoCrFeNi material is a pure FCC solid solution. After aging at 700 °C for 500 hours, the optimal microstructure combinations, the FCC matrix, needle-like B2 phase within grains, and granular σ phase along grain boundary, is achieved for Al 0.3CoCrFeNi. The cold-rolling process is utilized to reduce the grain size of Al 0.1CoCrFeNi and Al 0.3CoCrFeNi. The chemical elemental partitioning of FCC, BCC, B2, and σphases at different temperatures, before and after mechanical tests, in Al-Cr-Cu-Fe-Mn-Ni and Al-Co-Cr-Fe-Ni systems are quantitatively characterized by both synchrotron X-ray diffraction, neutron diffraction with levitation, scanning electron microscopy (SEM), advanced atom probe tomography (APT), and transmission electron microscopy (TEM). In

Structure and magnetic properties of Fe-Co-B alloy thin films prepared on cubic (001) single-crystal substrates

NASA Astrophysics Data System (ADS)

Ohtake, Mitsuru; Serizawa, Kana; Futamoto, Masaaki; Kirino, Fumiyoshi; Inaba, Nobuyuki

2018-04-01

Fe70Co30 and (Fe70Co30)0.95B5 (at. %) alloy films of 5 nm thickness are prepared by sputtering on cubic (001) oxide substrates at 200 °C. The lattice mismatch between film and substrate is varied from -4.2%, 0%, to +3.5% by employing MgO, MgAl2O4, and SrTiO3 substrates, respectively. Fe70Co30 and (Fe70Co30)0.95B5 single-crystal films with bcc structure grow epitaxially on all the substrates in the orientation relationship of (001)[110]film || (001)[100]substrate. The in-plane and out-of-plane lattice constants, a and c, are in agreement within small differences ranging between +1.1% and -0.9% with the value of bulk bcc-Fe70Co30 crystal, even though there exist the lattice mismatches of -4.2% and +3.5%. The result indicates that misfit dislocations are introduced around the film/substrate interface when films are deposited on MgO and SrTiO3 substrates. The single-crystal films show in-plane magnetic anisotropies with the easy magnetization direction of bcc[100], which are reflecting the magnetocrystalline anisotropy of bulk Fe70Co30 crystal.

First-principles study of the structural and elastic properties of AuxV1-x and AuxNb1-x alloys

NASA Astrophysics Data System (ADS)

Al-Zoubi, N.

2018-04-01

Ab initio total energy calculations, based on the Exact Muffin-Tin Orbitals (EMTO) method in combination with the coherent potential approximation (CPA), are used to calculate the total energy of AuxV1-x and AuxNb1-x random alloys along the Bain path that connects the body-centred cubic (bcc) and face-centred cubic (fcc) structures as a function of composition x (0 ≤ x ≤ 1). The equilibrium Wigner-Seitz radius and the elastic properties of both systems are determined as a function of composition. Our theoretical prediction in case of pure elements (x = 0 or x = 1) are in good agreement with the available experimental data. For the Au-V system, the equilibrium Wigner-Seitz radius increase as x increases, while for the Au-Nb system, the equilibrium Wigner-Seitz radius is almost constant. The bulk modulus B and C44 for both alloys exhibit nearly parabolic trend. On the other hand, the tetragonal shear elastic constant C‧ decreases as x increases and correlates reasonably well with the structural energy difference between fcc and bcc structures. Our results offer a consistent starting point for further theoretical and experimental studies of the elastic and micromechanical properties of Au-V and Au-Nb systems.

Singular orientations and faceted motion of dislocations in body-centered cubic crystals.

PubMed

Kang, Keonwook; Bulatov, Vasily V; Cai, Wei

2012-09-18

Dislocation mobility is a fundamental material property that controls strength and ductility of crystals. An important measure of dislocation mobility is its Peierls stress, i.e., the minimal stress required to move a dislocation at zero temperature. Here we report that, in the body-centered cubic metal tantalum, the Peierls stress as a function of dislocation orientation exhibits fine structure with several singular orientations of high Peierls stress-stress spikes-surrounded by vicinal plateau regions. While the classical Peierls-Nabarro model captures the high Peierls stress of singular orientations, an extension that allows dislocations to bend is necessary to account for the plateau regions. Our results clarify the notion of dislocation kinks as meaningful only for orientations within the plateau regions vicinal to the Peierls stress spikes. These observations lead us to propose a Read-Shockley type classification of dislocation orientations into three distinct classes-special, vicinal, and general-with respect to their Peierls stress and motion mechanisms. We predict that dislocation loops expanding under stress at sufficiently low temperatures, should develop well defined facets corresponding to two special orientations of highest Peierls stress, the screw and the M111 orientations, both moving by kink mechanism. We propose that both the screw and the M111 dislocations are jointly responsible for the yield behavior of BCC metals at low temperatures.

126. MOTOR CONTROL CENTER 1 (MCC1), FACING NORTH IN ROW ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

126. MOTOR CONTROL CENTER 1 (MCC-1), FACING NORTH IN ROW OF ELECTRICAL CABINETS JUST SOUTH OF TRANSFORMER SUBSTATION CABINETS IN TRANSFORMER ROOM (112), LSB (BLDG. 770) - Vandenberg Air Force Base, Space Launch Complex 3, Launch Pad 3 West, Napa & Alden Roads, Lompoc, Santa Barbara County, CA

Estimating the board foot to cubic foot ratio

Treesearch

Steve P. Verrill; Victoria L. Herian; Henry N. Spelter

2004-01-01

Certain issues in recent softwood lumber trade negotiations have centered on the method for converting estimates of timber volumes reported in cubic meters to board feet. Such conversions depend on many factors; three of the most important of these are log length, diameter, and taper. Average log diameters vary by region and have declined in the western United States...

Microstructural stability and mechanical behavior of FeNiMnCr high entropy alloy under ion irradiation

DOE PAGES

Leonard, Keith J.; Bei, Hongbin; Zinkle, Steven J.; ...

2016-05-13

In recent years, high entropy alloys (HEAs) have attracted significant attention due to their excellent mechanical properties and good corrosion resistance, making them potential candidates for high temperature fission and fusion structural applications. However there is very little known about their radiation resistance, particularly at elevated temperatures relevant for energy applications. In the present study, a single phase (face centered cubic) concentrated solid solution alloy of composition 27%Fe-28%Ni-27%Mn-18%Cr was irradiated with 3 or 5.8 MeV Ni ions at temperatures ranging from room temperature to 700 °C and midrange doses from 0.03 to 10 displacements per atom (dpa). Transmission electron microscopymore » (TEM), scanning transmission electron microscopy with energy dispersive x-ray spectrometry (STEM/EDS) and X-ray diffraction (XRD) were used to characterize the radiation defects and microstructural changes. Irradiation at higher temperatures showed evidence of relatively sluggish solute diffusion with limited solute depletion or enrichment at grain boundaries. The main microstructural feature at all temperatures was high-density small dislocation loops. Voids were not observed at any irradiation condition. Nano-indentation tests on specimens irradiated at room temperature showed a rapid increase in hardness ~35% and ~80% higher than the unirradiated value at 0.03 and 0.3 dpa midrange doses, respectively. The irradiation-induced hardening was less pronounced for 500 °C irradiations (<20% increase after 3 dpa). Overall, the examined HEA material exhibits superior radiation resistance compared to conventional single phase Fe-Cr-Ni austenitic alloys such as stainless steels. Furthermore, the present study provides insight on the fundamental irradiation behavior of a single phase HEA material over a broad range of irradiation temperatures.« less

Formation of prismatic loops from C15 Laves phase interstitial clusters in body-centered cubic iron

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

2015-03-01

This Letter reports the transition of C15 phase self-interstitial clusters to loops in body-centered-cubic Iron. Molecular dynamics simulations are performed to evaluate the relative stabilities of difference interstitial cluster configurations including C15 phase structure and <100> and <111>/2 loops. Within a certain size range, C15 cluster are found more stable than loops, and the relative stabilities are reversed beyond that range. In accordance to the crossover in relative stabilities, C15 clusters may grow by absorbing individual interstitials at small sizes and transitions into loops eventually. The transition takes place by nucleation and reaction of <111>/2 loop segments. These observations explainmore » the absence of C15 phase interstitial clusters predicted by density-functional-theory calculations in previous experimental observations. More importantly, the current results provide a new formation mechanism of <100> loops which requires no interaction of loops.« less

Analysis of pulsed-neutron powder diffraction patterns of the icosahedral quasicrystals Pd3Siu and AlCuLiMg (three alloys) as twinned cubic crystals with large units.

PubMed Central

Pauling, L

1991-01-01

The low-Q peaks on three pulsed-neutron powder patterns (total, U differential, and Pd differential) of the icosahedral quasicrystal Pd3SiU have been indexed on the basis of an assumed cubic structure of the crystals that by icosahedral twinning form the quasicrystal. The primitive unit cube is found to have edge length 56.20 A and to contain approximately 12,100 atoms. Similar analyses of pulsed-neutron patterns of Al55Cu10Li35, Al55Cu10Li30Mg5, and Al510Cu125Li235Mg130 give values of the cube edge length 58.3, 58.5, and 58.4 A, respectively, with approximately 11,650 atoms in the unit cube. It is suggested that the unit contains eight complexes in the beta-W positions, plus some small interstitial groups of atoms, with each complex consisting of a centered icosahedron of 13 clusters, each of 116 atoms with the icosahedral structure found in the body-centered cubic crystal Mg32(Al,Zn)49. PMID:11607201

Analysis of pulsed-neutron powder diffraction patterns of the icosahedral quasicrystals Pd3Siu and AlCuLiMg (three alloys) as twinned cubic crystals with large units.

PubMed

Pauling, L

1991-08-01

The low-Q peaks on three pulsed-neutron powder patterns (total, U differential, and Pd differential) of the icosahedral quasicrystal Pd3SiU have been indexed on the basis of an assumed cubic structure of the crystals that by icosahedral twinning form the quasicrystal. The primitive unit cube is found to have edge length 56.20 A and to contain approximately 12,100 atoms. Similar analyses of pulsed-neutron patterns of Al55Cu10Li35, Al55Cu10Li30Mg5, and Al510Cu125Li235Mg130 give values of the cube edge length 58.3, 58.5, and 58.4 A, respectively, with approximately 11,650 atoms in the unit cube. It is suggested that the unit contains eight complexes in the beta-W positions, plus some small interstitial groups of atoms, with each complex consisting of a centered icosahedron of 13 clusters, each of 116 atoms with the icosahedral structure found in the body-centered cubic crystal Mg32(Al,Zn)49.

Fabrication of cobalt-nickel binary nanowires in a highly ordered alumina template via AC electrodeposition

PubMed Central

2013-01-01

Cobalt-nickel (Co-Ni) binary alloy nanowires of different compositions were co-deposited in the nanopores of highly ordered anodic aluminum oxide (AAO) templates from a single sulfate bath using alternating current (AC) electrodeposition. AC electrodeposition was accomplished without modifying or removing the barrier layer. Field emission scanning electron microscope was used to study the morphology of templates and alloy nanowires. Energy-dispersive X-ray analysis confirmed the deposition of Co-Ni alloy nanowires in the AAO templates. Average diameter of the alloy nanowires was approximately 40 nm which is equal to the diameter of nanopore. X-ray diffraction analysis showed that the alloy nanowires consisted of both hexagonal close-packed and face-centered cubic phases. Magnetic measurements showed that the easy x-axis of magnetization is parallel to the nanowires with coercivity of approximately 706 Oe. AC electrodeposition is very simple, fast, and is useful for the homogenous deposition of various secondary nanostuctured materials into the nanopores of AAO. PMID:23941234

Mechanical behavior of nanostructured and ultrafine-grained materials under shock wave loadings. experimental data and results of computer simulation

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir

2012-03-01

Features of mechanical behavior of nanostructured and ultrafine-grained metals under quasistatic and shock wave loadings are discussed. Features of mechanical behavior of nanostructured and ultrafine grained metals over a wide range of strain rates are discussed. A constitutive model for mechanical behavior of metal alloys under shock wave loading including a grain size distribution, a precipitate hardening, and physical mechanisms of shear stress relaxation is presented. Strain rate sensitivity of the yield stress of face-centered-cubic, hexagonal close-packed metal alloys depends on grain size, whereas the Hugoniot elastic limits of ultrafine-grained copper, aluminum, and titanium alloys are close to values of coarse-grained counterparts. At quasi-static loading the yield strength and the tensile strength of titanium alloys with grain size from 300 to 500 nm are twice higher than at coarse-grained counterparts. But the spall strength of the UFG titanium alloys exceeds the value of coarse-grained counterparts only for 10 percents.

Energy gap formation mechanism through the interference phenomena of electrons in face-centered cubic elements and compounds with the emphasis on half-Heusler and Heusler compounds

NASA Astrophysics Data System (ADS)

Mizutani, U.; Sato, H.

2018-05-01

Many face-centred cubic elements and compounds with the number of atoms per unit cell N equal to 8, 12 and 16 are known to be stabilised by forming either a band gap or a pseudogap at the Fermi level. They are conveniently expressed as cF8, cF12 and cF16, respectively, in the Pearson symbol. From the cF8 family, we worked on three tetravalent elements C (diamond), Si and Ge, SZn-type AsGa compound and NaCl-type compounds like BiLu, AsSc, etc. From the cF12 family, more than 80 compounds were selected, with a particular emphasis on ABC- and half-Heusler-type ternary equiatomic compounds. Among cF16 compounds, both the Heusler compounds ABC2 and Zintl compounds were studied. We revealed that, regardless of whether or not the transition metal (TM) and/or rare-earth (RE) elements are involved as constituent elements, the energy gap formation mechanism for cF8, cF12 and cF16 compounds can be universally discussed in terms of interference phenomenon of itinerant electrons with set of reciprocal lattice planes with ? = 8, 11 and 12, where ? refers to square of the critical reciprocal of lattice vector of an fcc lattice. The number of itinerant electrons per unit cell, e/uc, for all these band gap/pseudogap-bearing compounds is found to fall on a universal line called "3/2-power law" when plotted against ? on a logarithmic scale. This proves the validity of the fulfilment of the interference condition ? in conformity with other pseudogap compounds with different crystal symmetries and different sizes of the unit cell reported in literature.

Local Energies and Energy Fluctuations — Applied to the High Entropy Alloy CrFeCoNi

NASA Astrophysics Data System (ADS)

Fukushima, Tetsuya; Katayama-Yoshida, Hiroshi; Sato, Kazunori; Ogura, Masako; Zeller, Rudolf; Dederichs, Peter H.

2017-11-01

High entropy alloys show a variety of fascinating properties like high hardness, wear resistance, corrosion resistance, etc. They are random solid solutions of many components with rather high concentrations. We perform ab-initio calculations for the high entropy alloy CrFeCoNi, which equal concentration of 25% for each element. By the KKRnano program package, which is based on an order-N screened Korringa-Kohn-Rostoker Green's function method, we consider a face-centered cubic (FCC) supercell with 1372 randomly distributed elements, and in addition also smaller supercells with 500 and 256 atoms. It is found from our calculations that the local moments of the Cr atoms show a large environmental variation, ranging from -1.70 μB to +1.01 μB with an average of about -0.51 μB. We present a new method to calculate "local energies" of all atoms. This is based on the partitioning of the whole space into Voronoi cells and allows to calculate the energetic contribution of each atomic cell to the total energy of the supercell. The supercell calculations show very large variations of the local energies, analogous to the variations of the local moments. This shows that the random solid solution is not stable and has a tendency to form an L12-structure with the Cr-atoms ordered at the corner of the cube and the elements Fe, Co, and Ni randomly distributed on the three other FCC sublattices. For this structure the variation of the local moments are much smaller.

Calculations of and evidence for chain packing stress in inverse lyotropic bicontinuous cubic phases.

PubMed

Shearman, Gemma C; Khoo, Bee J; Motherwell, Mary-Lynn; Brakke, Kenneth A; Ces, Oscar; Conn, Charlotte E; Seddon, John M; Templer, Richard H

2007-06-19

Inverse bicontinuous cubic lyotropic phases are a complex solution to the dilemma faced by all self-assembled water-amphiphile systems: how to satisfy the incompatible requirements for uniform interfacial curvature and uniform molecular packing. The solution reached in this case is for the water-amphiphile interfaces to deform hyperbolically onto triply periodic minimal surfaces. We have previously suggested that although the molecular packing in these structures is rather uniform the relative phase behavior of the gyroid, double diamond, and primitive inverse bicontinuous cubic phases can be understood in terms of subtle differences in packing frustration. In this work, we have calculated the packing frustration for these cubics under the constraint that their interfaces have constant mean curvature. We find that the relative packing stress does indeed differ between phases. The gyroid cubic has the least packing stress, and at low water volume fraction, the primitive cubic has the greatest packing stress. However, at very high water volume fraction, the double diamond cubic becomes the structure with the greatest packing stress. We have tested the model in two ways. For a system with a double diamond cubic phase in excess water, the addition of a hydrophobe may release packing frustration and preferentially stabilize the primitive cubic, since this has previously been shown to have lower curvature elastic energy. We have confirmed this prediction by adding the long chain alkane tricosane to 1-monoolein in excess water. The model also predicts that if one were able to hydrate the double diamond cubic to high water volume fractions, one should destabilize the phase with respect to the primitive cubic. We have found that such highly swollen metastable bicontinuous cubic phases can be formed within onion vesicles. Data from monoelaidin in excess water display a well-defined transition, with the primitive cubic appearing above a water volume fraction of 0.75. Both of

High temperature microstructural stability and recrystallization mechanisms in 14YWT alloys

DOE PAGES

Aydogan, E.; El-Atwani, O.; Takajo, S.; ...

2018-02-09

In-situ neutron diffraction experiments were performed on room temperature compressed 14YWT nanostructured ferritic alloys at 1100°C and 1150°C to understand their thermally activated static recrystallization mechanisms. The existence of high density of Y-Ti-O rich nano-oxides (<5 nm) shift the recrystallization temperature up due to Zener pinning of the grain boundaries, making these materials attractive for high temperature applications. This study serves to quantify the texture evolution in-situ and understand the effect of particles on the recrystallization mechanisms in 14YWT alloys. We have shown, both experimentally and theoretically, that there is considerable recovery in the 20% compressed sample after 6.5 hmore » annealing at 1100°C while recrystallization occurs within an hour of annealing at 1100°C and 1150°C in the 60% compressed samples. Moreover, the 60% compressed samples show {112}<110> and {112}<111> texture components during annealing, in contrast to the conventional recrystallization textures in body centered cubic alloys. Furthermore, nano-oxide size, shape, density and distribution are considerably different in unrecrystallized and abnormally grown grains. Transmission electron microscopy analysis shows that oxide particles having a size between 5 and 30 nm play a critical role for recrystallization mechanisms in 14YWT nanostructured ferritic alloys.« less

High temperature microstructural stability and recrystallization mechanisms in 14YWT alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aydogan, E.; El-Atwani, O.; Takajo, S.

In-situ neutron diffraction experiments were performed on room temperature compressed 14YWT nanostructured ferritic alloys at 1100°C and 1150°C to understand their thermally activated static recrystallization mechanisms. The existence of high density of Y-Ti-O rich nano-oxides (<5 nm) shift the recrystallization temperature up due to Zener pinning of the grain boundaries, making these materials attractive for high temperature applications. This study serves to quantify the texture evolution in-situ and understand the effect of particles on the recrystallization mechanisms in 14YWT alloys. We have shown, both experimentally and theoretically, that there is considerable recovery in the 20% compressed sample after 6.5 hmore » annealing at 1100°C while recrystallization occurs within an hour of annealing at 1100°C and 1150°C in the 60% compressed samples. Moreover, the 60% compressed samples show {112}<110> and {112}<111> texture components during annealing, in contrast to the conventional recrystallization textures in body centered cubic alloys. Furthermore, nano-oxide size, shape, density and distribution are considerably different in unrecrystallized and abnormally grown grains. Transmission electron microscopy analysis shows that oxide particles having a size between 5 and 30 nm play a critical role for recrystallization mechanisms in 14YWT nanostructured ferritic alloys.« less

Effect of annealing under tensile loading on the structure of nanocrystals in the Finemet alloy

NASA Astrophysics Data System (ADS)

Ershov, N. V.; Chernenkov, Yu. P.; Fedorov, V. I.; Lukshina, V. A.; Potapov, A. P.

2014-11-01

The effect of nanocrystallization annealing under tensile loading on the structure of nanocrystals in the soft magnetic alloy Fe-Si-Nb-B-Cu (Finemet) has been investigated. It has been shown that the body-centered cubic (bcc) lattice of α-FeSi nanocrystals is extended along the direction of the application of the load upon annealing and is compressed in the transverse direction. Nanocrystals in the Finemet alloy have a higher degree of anisotropy of mechanical properties as compared to bulk crystals of α-FeSi, so that agreement between the measured and calculated values of the elongation is achieved only with a significant increase in the elastic moduli. Substantial changes in mechanical properties of the crystals with a decrease in their size to the nanometer scale are caused by the influence of the rigid amorphous matrix of the Fe(Nb)-B phase surrounding the nanocrystals.

Robust zero resistance in a superconducting high-entropy alloy at pressures up to 190 GPa

NASA Astrophysics Data System (ADS)

Guo, Jing; Wang, Honghong; von Rohr, Fabian; Wang, Zhe; Cai, Shu; Zhou, Yazhou; Yang, Ke; Li, Aiguo; Jiang, Sheng; Wu, Qi; Cava, Robert J.; Sun, Liling

2017-12-01

We report the observation of extraordinarily robust zero-resistance superconductivity in the pressurized (TaNb)0.67(HfZrTi)0.33 high-entropy alloy--a material with a body-centered-cubic crystal structure made from five randomly distributed transition-metal elements. The transition to superconductivity (TC) increases from an initial temperature of 7.7 K at ambient pressure to 10 K at ˜60 GPa, and then slowly decreases to 9 K by 190.6 GPa, a pressure that falls within that of the outer core of the earth. We infer that the continuous existence of the zero-resistance superconductivity from 1 atm up to such a high pressure requires a special combination of electronic and mechanical characteristics. This high-entropy alloy superconductor thus may have a bright future for applications under extreme conditions, and also poses a challenge for understanding the underlying quantum physics.

Quantum Critical Behavior in a Concentrated Ternary Solid Solution

PubMed Central

Sales, Brian C.; Jin, Ke; Bei, Hongbin; Stocks, G. Malcolm; Samolyuk, German D.; May, Andrew F.; McGuire, Michael A.

2016-01-01

The face centered cubic (fcc) alloy NiCoCrx with x ≈ 1 is found to be close to the Cr concentration where the ferromagnetic transition temperature, Tc, goes to 0. Near this composition these alloys exhibit a resistivity linear in temperature to 2 K, a linear magnetoresistance, an excess –TlnT (or power law) contribution to the low temperature heat capacity, and excess low temperature entropy. All of the low temperature electrical, magnetic and thermodynamic properties of the alloys with compositions near x ≈ 1 are not typical of a Fermi liquid and suggest strong magnetic fluctuations associated with a quantum critical region. The limit of extreme chemical disorder in this simple fcc material thus provides a novel and unique platform to study quantum critical behavior in a highly tunable system. PMID:27188715

Quantum critical behavior in a concentrated ternary solid solution

DOE PAGES

Sales, Brian C.; Bei, Hongbin; Stocks, George Malcolm; ...

2016-05-18

The face centered cubic (fcc) alloy NiCoCr x with x ≈ 1 is found to be close to the Cr concentration where the ferromagnetic transition temperature, Tc, goes to 0. Near this composition these alloys exhibit a resistivity linear in temperature to 2 K, a linear magnetoresistance, an excess –TlnT (or power law) contribution to the low temperature heat capacity, and excess low temperature entropy. All of the low temperature electrical, magnetic and thermodynamic properties of the alloys with compositions near x ≈ 1 are not typical of a Fermi liquid and suggest strong magnetic fluctuations associated with a quantummore » critical region. Lastly, the limit of extreme chemical disorder in this simple fcc material thus provides a novel and unique platform to study quantum critical behavior in a highly tunable system.« less

Thermophysical properties of undercooled liquid Co-Mo alloys

NASA Astrophysics Data System (ADS)

Han, X. J.; Wei, B.

2003-05-01

Using electromagnetic levitation in combination with the oscillating drop technique and drop calorimeter method, the surface tensions and specific heats of undercooled liquid Co-10 wt% Mo, Co-26.3 wt% Mo, and Co-37.6 wt% Mo alloys were measured. The containerless state during levitation produces substantial undercoolings up to 223 K (0.13TL), 213 K (0.13TL) and 110 K (0.07TL) respectively for these three alloys. In their respective undercooling ranges, the surface tensions were determined to be 1895 m 0.31(T FACE="MetaPress 6">m 1744), 1932 FACE="MetaPress 6">m 0.33(T FACE="MetaPress 6">m 1682), and 1989 FACE="MetaPress 6">m 0.34(T FACE="MetaPress 6">m 1607) mN mFACE="MetaPress 6">у. According to the Butler equation, the surface tensions of these three Co-Mo alloys were also calculated, and the results agree well with the experimental data. The specific heats of these three alloys are determined to be 41.85, 43.75 and 44.92 J molFACE="MetaPress 6">у KFACE="MetaPress 6">у. Based on the determined surface tensions and specific heats, the changes in thermodynamics functions such as enthalpy, entropy and Gibbs free energy are predicted. Furthermore, the crystal nucleation, dendrite growth and Marangoni convection of undercooled Co-Mo alloys are investigated in the light of these measured thermophysical properties.