publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
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2017-10-19 | Composition-dependent magnetic response properties of Mn$_{1-x}$Fe$_x$Ge alloys | The composition-dependent behavior of the Dzyaloshinskii-Moriya interaction
(DMI), the spin-orbit torque (SOT), as well as anomalous and spin Hall
conductivities of Mn$_{1-x}$Fe$_x$Ge alloys have been investigated by
first-principles calculations using the relativistic multiple scattering
Korringa-Kohn-Rostoker (KKR) f... | 1710.07248v1 |
2018-04-28 | Study of the elastocaloric effect and mechanical behavior for the NiTi shape memory alloys | The NiTi shape memory alloy exhibited excellent superelastic property and
elastocaloric effect. Large temperature changes of 30 K upon loading and -19 K
upon unloading were obtained at room temperature, which were higher than those
of the other NiTi-based materials and among the highest values reported in the
elastocal... | 1804.10724v1 |
2019-03-04 | Determining the Optimal Phase-Change Material via High-Throughput Calculations | The discovery and optimization of phase-change and shape memory alloys remain
a tedious and expensive process. Here a simple computational method is proposed
to determine the ideal phase-change material for a given alloy composed of
three elements. Using first-principles calculations, within a high-throughput
framework... | 1903.01286v1 |
2019-03-11 | The Paracrystalline Nature of Lattice Distortion in a High Entropy Alloy | Severe lattice distortion is suggested for high entropy alloys (HEAs),
however, evidence for such effect so far is lacking, and the nature of
distortion is yet to be understood. Here, we reveal the distortion in an fcc
HEA, Al0.1CrFeCoNi, by direct imaging using electron nanodiffraction.
Information about crystal symme... | 1903.04082v1 |
2019-05-06 | An electrically tunable terahertz plasmonic device based on shape memory alloys and liquid metals | An electrically tunable terahertz (THz) plasmonic device is designed and
fabricated using liquid metals (eutectic gallium indium EGaIn) and shape memory
alloy wires (Flexinol). The liquid metal is injected into the voids of a
poly(dimethyl) siloxane (PDMS) microfluidic mold forming a periodic array of
subwavelength ape... | 1905.01837v1 |
2019-05-18 | The New Nitrides: Layered, Ferroelectric, Magnetic, Metallic and Superconducting Nitrides to Boost the GaN Photonics and Electronics Eco-System | The nitride semiconductor materials GaN, AlN, and InN, and their alloys and
heterostructures have been investigated extensively in the last 3 decades,
leading to several technologically successful photonic and electronic devices.
Just over the past few years, a number of new nitride materials have emerged
with exciting... | 1905.07627v1 |
2019-08-01 | The effect of thermal history on the atomic structure and mechanical properties of amorphous alloys | The influence of thermal processing on the potential energy, atomic
structure, and mechanical properties of metallic glasses is examined using
molecular dynamics simulations. We study the three-dimensional binary mixture,
which was first relaxed near the glass transition temperature, and then rapidly
cooled deep into t... | 1908.00464v1 |
2019-08-14 | Uncharacteristic second order martensitic transformation in metals via epitaxial stress fields | While most phase transformations, e.g. ferroelectric or ferromagnetic, can be
first or second order depending on external applied fields, martensitic
transformations in metallic alloys are nearly universally first order. We
demonstrate that epitaxial stress originating from the incorporation of a
tailored second phase ... | 1908.05342v2 |
2019-08-30 | Magnetization reversal, damping properties and magnetic anisotropy of L10-ordered FeNi thin films | L10 ordered magnetic alloys such as FePt, FePd, CoPt and FeNi are well known
for their large magnetocrystalline anisotropy. Among these, L10-FeNi alloy is
economically viable material for magnetic recording media because it does not
contain rare earth and noble elements. In this work, L10-FeNi films with three
differen... | 1908.11761v1 |
2019-09-12 | Electronic Structure Calculation of AsSiTeB/SiAsBTe nanostructures using the Density Functional Theory | The electronic structure calculation for the nanoclusters of
(AsSiTeB/SiAsBTe) quaternary semiconductor alloy belonging to the (III-V Group
elements) is performed. The two clusters one in the linear form and the other
in the bent form have been studied under the framework of Density Functional
Theory (DFT) using the B3... | 1909.05799v1 |
2019-09-13 | CuAu, a hexagonal two-dimensional metal | Growth of two-dimensional metals has eluded materials scientists since the
discovery of the atomically thin graphene and other covalently bound 2D
materials. Here, we report a two-atom-thick hexagonal copper-gold alloy, grown
through thermal evaporation on freestanding graphene and hexagonal boron
nitride. The structur... | 1909.06372v5 |
2019-09-18 | Application-oriented strain-hardening engineering of high-manganese steels | The outstanding mechanical properties of high-manganese steels (HMnS) are a
result of their high strain-hardenability. That is facilitated by strong
suppression of dynamic recovery, predominant planar glide, and the activation
of additional deformation mechanisms, such as transformation-induced plasticity
(TRIP) and tw... | 1909.08677v1 |
2019-09-20 | 3D characterization of the primary Al3Sc phases in an Al-Sc alloy using Synchrotron X-ray tomography and electron microscopy | The three-dimensional structures of the primary Al3Sc particles in an Al-2Sc
master alloy were studied by synchrotron X-ray microtomography, scanning and
transmission electron microscopy. The Al3Sc phases were found to be a single
cube and a cluster of cubes. The surface area, equivalent diameter of the Al3Sc
cubes inc... | 1909.09388v1 |
2019-09-26 | Universal Characterization of Hierarchical Ordering Tendency in High-Entropy Alloys from Configurational Geometry | Microscopic structures for fcc-based quaternary high-entropy alloys (HEA) in
thermodynamically equilibrium state is examined based on first-principles (FP)
calculation combined with our recently-developed theoretical approach. We find
that (i) hierarchical ordering tendency for whole quaternary, and ternary and
binary ... | 1909.11933v1 |
2019-09-30 | Amorphous intergranular films mitigate radiation damage in nanocrystalline Cu-Zr | Nanocrystalline metals are promising radiation tolerant materials due to
their large interfacial volume fraction, but irradiation-induced grain growth
can eventually degrade any improvement in radiation tolerance. Therefore,
methods to limit grain growth and simultaneously improve the radiation
tolerance of nanocrystal... | 1909.13436v2 |
2019-09-30 | The effect of surface preparation on high temperature oxidation of Ni, Cu and Ni-Cu alloy | In the present paper, the analysis of polishing, grinding and sand-blasting
processes on oxidation behavior of nickel, copper and nickel-copper alloy has
been investigated. Surface roughness has been measured using two methods: by
contact profilometer and by fractal analysis. It has been proved that
sand-blasting proce... | 1909.13659v2 |
2019-12-04 | Complex Strengthening Mechanisms in the NbMoTaW Multi-Principal Element Alloy | Refractory multi-principal element alloys (MPEAs) have exceptional mechanical
properties, including high strength-to-weight ratio and fracture toughness, at
high temperatures. Here, we elucidate the complex interplay between
segregation, short range order and strengthening in the NbMoTaW MPEA through
atomistic simulati... | 1912.01789v3 |
2019-12-03 | Geometry of martensite needles in shape memory alloys | We study the geometry of needle-shaped domains in shape-memory alloys.
Needle-shaped domains are ubiquitously found in martensites around macroscopic
interfaces between regions which are laminated in different directions, or
close to macroscopic austenite/twinned-martensite interfaces. Their geometry
results from the i... | 1912.02274v1 |
2019-12-08 | Thermoelectric properties of Half-Metallic FeMnScGa Using First Principle Calculation | Here, we have investigated the thermoelectric properties of FeMnScGa alloy by
combined use of full potential linearized augmented plane-wave (FP-LAPW) method
and Boltzmann transport theory implemented in Wien2K and BoltzTraP code,
respectively. Using the TB-mBJ potential, half-metallic nature is clearly
observed with e... | 1912.03709v1 |
2019-12-14 | The Controlled Large-Area Synthesis of Two Dimensional Metals | The rise of nanotechnology has been propelled by low dimensional metals.
Albeit the long perceived importance, synthesis of freestanding metallic
nanomembranes, or the so-called 2D metals, however has been restricted to
simple metals with a very limited in-plane size (< 10{\mu}m). In this work, we
developed a low-cost ... | 1912.06826v1 |
2020-02-02 | Effect of Al content on the critical resolved shear stress for twin nucleation and growth in Mg alloys | The effect of Al atoms in solid solution on the critical resolved shear
stress for twin nucleation and growth was analyzed by means of the combination
of diffusion couples with compression tests in micropillars oriented for
twinning. The critical resolved shear stress for twin nucleation was higher
than that for twin g... | 2002.00385v1 |
2020-02-04 | Non-contact, non-destructive mapping of thermal diffusivity and surface acoustic wave speed using transient grating spectroscopy | We present new developments of the laser-induced transient grating
spectroscopy (TGS) technique that enable the measurement of large area 2D maps
of thermal diffusivity and surface acoustic wave speed. Additional capabilities
include targeted measurements and the ability to accommodate samples with
increased surface ro... | 2002.01409v1 |
2020-02-04 | Blocking of martensitic transition at the nano-scale in the Ti2NiCu wedge | Shape memory effect associated with martensitic transformations is of the
rapidly developing field in nanotechnologies, where industrial use of systems
established on that effect provide greater flexibility on the nano-devices
fabrication of various kind. And therefore it addresses questions to the phase
transition phe... | 2002.07132v1 |
2020-03-02 | Short range order and topology of Ge$_{x}$Ga$_{x}$Te$_{100-2x}$ glasses | Chemical short range order and topology of Ge$_{x}$Ga$_{x}$Te$_{100-2x}$
glasses was investigated by neutron- and x-ray diffraction as well as Ge and Ga
K-edge extended x-ray absorption fine structure (EXAFS) measurements. Large
scale structural models were obtained by fitting experimental datasets
simultaneously with ... | 2003.00772v2 |
2020-03-02 | Calculation of Optical Response Functions of Dilute-N GaPAsN Lattice-matched to Si | Dilute-N GaPAsN alloys have great potential for optoelectronics
lattice-matched to Si. However, there is a lack of systematic calculation of
the optical response of these alloys. The present paper uses the sp^3d^5s^*s_N
tight-binding model to calculate the fullband electronic structure of dilute-N
GaPAsN, and then calc... | 2003.01143v1 |
2020-03-04 | Machine Learning of Mechanical Properties of Steels | The mechanical properties are essential for structural materials. The
analyzed 360 data on four mechanical properties of steels, viz. fatigue
strength, tensile strength, fracture strength, and hardness, are selected from
the NIMS database, including carbon steels, and low-alloy steels. Five machine
learning algorithms ... | 2003.01943v2 |
2020-03-10 | CdO/MgO superlattices grown by MBE as cubic CdMgO quasi-alloys | New perspective cubic quasi-alloys CdO/MgO short period superlattices were
grown on sapphire substrates by plasma assisted molecular beam epitaxy. Their
crystal quality was characterized using High Resolution X-ray Diffraction
(HRXRD) and Transmission Electron Microscopy (TEM) techniques. The thickness
and growth rate ... | 2003.04704v1 |
2020-03-18 | Superconductivity in hexagonal Nb-Mo-Ru-Rh-Pd high-entropy alloys | We report the superconducting properties of new hexagonal
Nb$_{10+2x}$Mo$_{35-x}$Ru$_{35-x}$Rh$_{10}$Pd$_{10}$ high-entropy alloys (HEAs)
(0 $\leq$ $x$ $\leq$ 5). With increasing $x$, the superconducting transition
temperature $T_{\rm c}$ shows a maximum of 6.19 K at $x$ = 2.5, while the
zero-temperature upper critical... | 2003.08020v1 |
2020-03-19 | Validation of secondary fluorescence excitation in quantitative X-ray fluorescence analysis of thin alloy films | X-ray fluorescence (XRF) analysis is a widely applied technique for the
quantitative analysis of thin films up to the $\mu$m scale because of its
non-destructive nature and because it is easily automated. When low
uncertainties of the analytical results in the few percent range are required,
the non-linear secondary fl... | 2003.08930v1 |
2020-03-21 | A Series of Plasma Innovation Technologies by Double Glow Discharge Phenomenon | In order to break the limitation of plasma nitriding technology,which can be
applied to a few nonmetallic gaseous elements, the "Double Glow Discharge
Phenomenon" was found and then invented the "Double Glow Plasma Surface
Metallurgy Technology". This double glow plasma surface metallurgy technology
can use any element... | 2003.09770v1 |
2020-05-30 | Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys | We present a scale-bridging approach based on a multi-fidelity (MF)
machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse
atomistic computational model predictions across multiple levels of fidelity.
Through the posterior variance of the MFGP, our framework naturally enables
uncertainty quantificat... | 2006.00139v3 |
2020-06-02 | A high entropy alloy as very low melting point solder for advanced electronic packaging | SnBiInZn based high entropy alloy (HEA) was studied as a low reflow
temperature solder with melting point around 80 oC. The wetting angle is about
52o after reflow at 100 oC for 10 min. The interfacial intermetallic compound
(IMC) growth kinetics was measured to be ripening-control with a low activation
energy about 18... | 2006.01345v1 |
2020-06-10 | Positive versus negative resistance response to hydrogenation in palladium and its alloys | Resistive solid state sensors are widely used in multiple applications,
including molecular and gas detection. Absorption or intercalation of the
target species varies the lattice parameters and an effective thickness of thin
films, which is usually neglected in analyzing their transport properties in
general and the s... | 2006.05801v1 |
2020-06-16 | An averaged cluster approach to including chemical short range order in KKR-CPA | The single-site Korringa-Kohn-Rostoker Coherent Potential Approximation
(KKR-CPA) ignores short range ordering present in disordered metallic systems.
In this paper, we establish a new technique to fix this shortcoming by
embedding an averaged cluster that displays chemical short range order (SRO).
The degree of SRO ca... | 2006.09421v3 |
2020-06-27 | Embracing the chaos: Alloying adds stochasticity to twin embryo growth | High-throughput atomistic simulations reveal the unique effect of solute
atoms on twin variant selection in Mg-Al alloys. Twin embryos first undergo a
stochastic incubation stage when embryos choose which twin variant to adopt,
and then a deterministic growth stage when embryos expand without changing the
selected twin... | 2006.15242v4 |
2020-07-04 | High Entropy Alloys as a new metaphor in sociophysics | Most of the opinion dynamics models in sociophysics have their historic
origin in studies two-dimensional magnetization phenomena. This metaphor has
proven quite useful, as it allowed to use well known techniques, relating
individual behaviours of single spins and their interactions, to large scale
properties, such as ... | 2007.02154v1 |
2020-07-18 | Performance Analysis of Metaheuristic Optimization Algorithms in Estimating the Interfacial Heat Transfer Coefficient on Directional Solidification | In this paper is proposed an evaluation of ten metaheuristic optimization
algorithms applied on the inverse optimization of the Interfacial Heat Transfer
Coefficient (IHTC) coupled on the solidification phenomenon. It was considered
an upward directional solidification system for Al-7wt.% Si alloy and, for IHTC
model, ... | 2007.15583v1 |
2020-09-02 | Quantitative precipitate classification and grain boundary property control in Co/Ni-base superalloys | A correlative approach is employed to simultaneously assess structure and
chemistry of (carbide and boride) precipitates in a set of novel Co/Ni-base
superalloys. Structure is derived from electron backscatter diffraction (EBSD)
with pattern template matching, and chemistry obtained with energy dispersive
X-ray spectro... | 2009.00948v1 |
2020-09-08 | High-Pressure Torsion Deformation Induced Phase Transformations and Formations: New Material Combinations and Advanced Properties | Heavy plastic shear deformation at relatively low homologous temperatures is
called high-pressure torsion (HPT) deformation, which is one method of severe
plastic deformation (SPD). The aim of the paper is to give an overview of a new
processing approach which permits the generation of innovative metastable
materials a... | 2009.03531v1 |
2020-09-10 | Quantifying the effect of oxygen on micro-mechanical properties of a near-alpha titanium alloy | Atom probe tomography (APT), electron probe microanalysis (EPMA) and
nanoindentation were used to characterise the oxygen-rich layer on an
in-service jet engine compressor disc, manufactured from the titanium alloy
TIMETAL 834. Oxygen ingress was quantified and related to changes in mechanical
properties through nanoin... | 2009.04959v1 |
2020-09-16 | Superconductivity in CuAl2-type Co0.2Ni0.1Cu0.1Rh0.3Ir0.3Zr2 with a high-entropy-alloy transition metal site | Research on high-entropy-alloy (HEA) superconductors is a growing field in
material science. In this study, we explored new HEA-type superconductors and
discovered a CuAl2-type superconductor Co0.2Ni0.1Cu0.1Rh0.3Ir0.3Zr2 with a
HEA-type transition metal site. A superconducting transition was observed at
8.0 K after ele... | 2009.07548v3 |
2020-09-18 | Synthesis of epitaxial monolayer Janus SPtSe | Janus single-layer transition metal dichalcogenides, in which the two
chalcogen layers have a different chemical nature, push chemical composition
control beyond what is usually achievable with van der Waals heterostructures.
Here we report such a novel Janus compound, SPtSe, which is predicted to
exhibit strong Rashba... | 2009.08706v1 |
2020-09-23 | Partial Order-Disorder Transition Driving Closure of Band Gap: Example of Thermoelectric Clathrates | On the quest for efficient thermoelectrics, semiconducting behavior is a
targeted property. Yet, this is often difficult to achieve due to the complex
interplay between electronic structure, temperature, and disorder. We find this
to be the case for the thermoelectric clathrate Ba$_8$Al$_{16}$Si$_{30}$:
Although this m... | 2009.11137v1 |
2020-09-25 | Predicting activation energies for vacancy-mediated diffusion in alloys using a transition-state cluster expansion | Kinetic Monte Carlo models parameterized by first principles calculations are
widely used to simulate atomic diffusion. However, accurately predicting the
activation energies for diffusion in substitutional alloys remains challenging
due to the wide variety of local environments that may exist around the
diffusing atom... | 2009.12474v3 |
2020-09-27 | Transition from band insulator to excitonic insulator via alloying Se into Monolayer TiS$_3$: A Computational Study | First-principles density functional theory plus Bethe-Salpeter equation
calculations are employed to investigate the electronic and excitonic
properties of monolayer titanium trichalcogenide alloys TiS$_{3-x}$Se$_x$
($x$=1 and 2). It is found that bandgap and exciton binding energy display
asymmetric dependence on the ... | 2009.12805v1 |
2020-10-02 | Band structure and topological phases of Pb$_{1-x-y}$Sn$_x$Mn$_y$Te by ab initio calculations | The change in the composition of Pb$_{1-x}$Sn$_x$Te IV-VI semiconductor or in
its lattice parameter can drive a transition from the topologically trivial to
the topological crystalline insulator (TCI), crossing a region where the alloy
is in the Weyl semimetal phase. Incorporation of the magnetic Mn ions induces
strong... | 2010.00874v1 |
2020-10-13 | Effects of spin-orbit torque on the ferromagnetic and exchange spin wave modes in ferrimagnetic CoGd alloy | We use micro-focus Brillouin light scattering spectroscopy to study the
effects of spin-orbit torque on thermal spin waves in almost angular-momentum
compensated ferrimagnetic CoGd alloy films. The spin-orbit torque is produced
by the electric current flowing in the Pt layer adjacent to CoGd. Both the
ferromagnetic and... | 2010.06615v1 |
2020-10-25 | Directed long-range transport of a nearly pure component atom clusters by the electromigration of a binary surface alloy | Assuming a vacancy-mediated diffusion, a continuum model for
electromigration-driven transport of an embedded atom cluster across a surface
terrace of a phase-separating A$_x$B$_{1-x}$ surface alloy, such as fcc
AgPt(111), is presented. Computations show that the electron wind carries the
cluster over hundreds of latti... | 2010.13144v3 |
2020-10-27 | MeltNet: Predicting alloy melting temperature by machine learning | Thermodynamics is fundamental for understanding and synthesizing
multi-component materials, while efficient and accurate prediction of it still
remain urgent and challenging. As a demonstration of the "Divide and conquer"
strategy decomposing a phase diagram into different learnable features,
quantitative prediction of... | 2010.14048v1 |
2020-10-28 | Nanowire design by magnetic collection of Fe, Ni and/or FeNi-alloy nanoparticles | A method for growing nanoparticles with different elemental compositions
simply by changing pulsing parameters in a power supply is demonstrated. The
technique is based on high power pulsed hollow cathode sputtering, and the
difference in particle composition ranges from pure Fe and Ni, to fully alloyed
FeNi particles.... | 2010.15013v1 |
2020-11-08 | Finite-temperature materials modeling from the quantum nuclei to the hot electrons regime | Atomistic simulations provide insights into structure-property relations on
an atomic size and length scale, that are complementary to the macroscopic
observables that can be obtained from experiments. Quantitative predictions,
however, are usually hindered by the need to strike a balance between the
accuracy of the ca... | 2011.03874v1 |
2020-11-11 | Synthesis of high-entropy-alloy-type superconductors (Fe,Co,Ni,Rh,Ir)Zr2 with tunable transition temperature | We report on the synthesis and superconductivity of high-entropy-alloy-type
(HEA-type) compounds TrZr2 (Tr = Fe, Co, Ni, Rh, Ir), in which the Tr site
satisfies the criterion of HEA. Polycrystalline samples of HEA-type TrZr2 with
four different compositions at the Tr site were synthesized by arc melting
method. The pha... | 2011.05590v1 |
2020-11-11 | Exploring the transfer of plasticity across Laves phase interfaces in a dual phase magnesium alloy | The mechanical behaviour of Mg-Al alloys can be largely improved by the
formation of an intermetallic Laves phase skeleton, in particular the creep
strength. Recent nanomechanical studies revealed plasticity by dislocation
glide in the (Mg,Al)$_2$Ca Laves phase, even at room temperature. As
strengthening skeleton, this... | 2011.05852v4 |
2020-11-13 | Interdependent linear complexion structure and dislocation mechanics in Fe-Ni | Using large-scale atomistic simulations, dislocation mechanics in the
presence of linear complexions are investigated in an Fe-Ni alloy, where the
complexions appear as nanoparticle arrays along edge dislocation lines. When
mechanical shear stress is applied to drive dislocation motion, a strong
pinning effect is obser... | 2011.07148v2 |
2020-11-17 | Effect of Substrate Roughness on Oxidation Resistance of an Aluminized Ni-Base Superalloy | In the present work, it is shown that the surface preparation method used on
two Ni-based superalloys prior to aluminizing chemical vapor deposition (CVD)
is one of the most important factors determining the oxidation resistance of
aluminized Ni-based superalloys. It was found that grit blasting the substrate
surface n... | 2011.08921v1 |
2020-11-25 | Growth of germanium-silver surface alloys followed by in situ scanning tunneling microscopy: Absence of germanene formation | Theoretical studies have shown that new physical properties such as tunable
gap openings or quantum spinHall effects could be expected from group-IV
graphene analogs (silicene, germanene, stanene). While therehave been numerous
studies of growth of such Si, Ge, Sn monolayers, the demonstration of their
hexagonalorganiz... | 2011.12577v1 |
2020-11-25 | Enhancement of giant refrigerant capacity in Ho$_{1-x}$Gd$_{x}$B$_{2}$ alloys (0.1 $\leq$ x $\leq$ 0.4) | Intending to optimize the giant magnetocaloric properties of HoB$_{2}$, we
synthesized and magnetocalorically characterized Ho$_{1-x}$Gd$_{x}$B$_{2}$(0.1
$\leq$ x $\leq$ 0.4) alloys. We found out that Gd enters stoichiometrically and
randomly into the Ho site, leading to a Vegard-type structural change. The
addition of... | 2011.12660v1 |
2020-11-27 | Spectral quadrature for the first principles study of crystal defects: Application to magnesium | We present an accurate and efficient finite-difference formulation and
parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT)
for non periodic systems embedded in a bulk environment. Specifically,
employing non-local pseudopotentials, local reformulation of electrostatics,
and truncation of the... | 2011.13517v1 |
2020-11-27 | Recrystallization Characteristics of Catalytic Alloy and Graphite in Diamond Synthesis | We first consider the recrystallization characteristics of catalysis alloy
and graphite in the process of diamond synthesis under the condition of super
high pressure and high temperature in catalysis method. In the process of
diamond synthesis catalysis metal is plastically deformed by increase of
pressure and then re... | 2011.13827v1 |
2020-11-29 | Visualizing Temperature-Dependent Phase Stability in High Entropy Alloys | High Entropy Alloys (HEAs) contain near equimolar amounts of five or more
elements and are a compelling space for materials design. Great emphasis is
placed on identifying HEAs that form a homogeneous solid-solution, but the
design of such HEAs is hindered by the difficulty of navigating stability
relationships in high... | 2011.14446v2 |
2020-12-24 | A non-local model for the description of twinning in polycrystalline materials in the context of infinitesimal strains: application to a magnesium alloy | A polycrystalline plasticity model, which incorporates the contribution of
deformation twinning, is proposed. For this purpose, each material point is
treated as a composite material consisting of a parent constituent and multiple
twin variants. In the constitutive equations, the twin volume fractions and
their spatial... | 2012.13156v6 |
2020-12-29 | Lattice stability of ordered Au-Cu alloys in the warm dense matter regime | In the warm dense regime, where the electron temperature is increased to the
same order of the Fermi temperature, the dynamical stability of elemental
metals depends on its electronic band structure as well as its crystal
structure. It has been known that phonon hardening occurs due to an enhanced
internal pressure cau... | 2012.14537v2 |
2021-01-04 | Unraveling the optical contrast in Sb2Te and AgInSbTe phase-change materials | Chalcogenide phase-change materials (PCMs) show a significant contrast in
optical reflectivity and electrical resistivity upon crystallization from the
amorphous phase and are leading candidates for non-volatile photonic and
electronic applications. In addition to the flagship Ge2Sb2Te5 phase-change
alloy, doped Sb2Te ... | 2101.00789v2 |
2021-01-07 | Mechanisms behind large Gilbert damping anisotropies | A method with which to calculate the Gilbert damping parameter from a
real-space electronic structure method is reported here. The anisotropy of the
Gilbert damping with respect to the magnetic moment direction and local
chemical environment is calculated for bulk and surfaces of Fe$_{50}$Co$_{50}$
alloys from first pr... | 2101.02794v2 |
2021-01-08 | Mössbauer Spectroscopic and XRD Studies of two eta-Fe2Al5 Intermetallics | Two intermetallic FeAl compounds with Al content of 70.68 and 72.17 at.pct
were studied using M\"ossbauer spectroscopy (5 to 296 K) and X-ray diffraction
(15 to 300 K). The compounds were found to crystallize in the orthorhombic Cmcm
space group (eta-phase). The collected data revealed that dynamics of the Fe
atoms (ha... | 2101.03158v1 |
2021-01-18 | Double band inversion in the topological phase transition of Ge1-xSnx alloys | We use first-principles simulation and virtual crystal approximation to
reveal the unique double band inversion and topological phase transition in
Ge1-xSnx alloys. Wavefunction parity, spatial charge distribution and surface
state spectrum analyses suggest that the band inversion in Ge1-xSnx is relayed
by its first va... | 2101.06929v1 |
2021-02-02 | Superconductivity in HEA-type compounds | Since the discovery of superconductivity in a high-entropy alloy (HEA)
Ti-Zr-Nb-Hf-Ta in 2014, the community of superconductor science has explored
new HEA superconductors to find the merit of the HEA states on superconducting
properties. Since 2018, we have developed HEA-type compounds as superconductors
or thermoelec... | 2102.01321v1 |
2021-02-03 | Evolutionary search for cobalt-rich compounds in the yttrium-cobalt-boron system | Modern high-performance permanent magnets are made from alloys of rare earth
and transition metal elements, and large magnetization is achieved in the
alloys with high concentration of transition metals. We applied evolutionary
search scheme based on first-principles calculations to the Y-Co-B system and
predicted 37 c... | 2102.02097v1 |
2021-02-04 | Ultrafast scattering dynamics of coherent phonons in Bi$_{1-x}$Sb$_{x}$ in the Weyl semimetal phase | We investigate ultrafast phonon dynamics in the Bi$_{1-x}$Sb$_{x}$ alloy
system for various compositions $x$ using a reflective femtosecond pump-probe
technique. The coherent optical phonons corresponding to the A$_{1g}$ local
vibrational modes of Bi-Bi, Bi-Sb, and Sb-Sb are generated and observed in the
time domain wi... | 2102.02397v1 |
2021-02-05 | Correlative statistical microstructural assessment of precipitates and their distribution, with simultaneous electron backscatter diffraction and energy dispersive X-ray spectroscopy | Modern engineering alloys have bespoke microstructures, where features such
as precipitates are used to control properties. In many Ni-based alloys,
carbo-nitride precipitates are introduced to strengthen and improve
performance. These precipitates can be distributed throughout the
microstructure and niobium rich carbi... | 2102.03279v2 |
2021-02-11 | High-Throughput Rapid Experimental Alloy Development (HT-READ) | The current bulk materials discovery cycle has several inefficiencies from
initial computational predictions through fabrication and analyses. Materials
are generally evaluated in a singular fashion, relying largely on human-driven
compositional choices and analysis of the volumes of generated data, thus also
slowing v... | 2102.06180v1 |
2021-02-13 | Charge-transfer effect on local lattice distortion in a HfNbTiZr high entropy alloy | It is often assumed that atoms are hard spheres in the estimation of local
lattice distortion (LLD) in high-entropy alloys (HEAs). However, our study
demonstrates that the hard sphere model misses the key effect, charge transfer
among atoms with different electronegativities, in the understanding of the
stabilization o... | 2102.06906v2 |
2021-02-17 | Modification of the quasi-lattice theory for liquid alloys on the basis of varying the coordination number and its application to Al-Sn, Al-Zn and Sn-Zn | The existing quasi-lattice theory for liquid alloys (QLT), which has been
extensively used by many researchers, has been modified by incorporating the
knowledge of composition and temperature-dependent coordination numbers. The
modified QLT was then used to compute the enthalpy of mixing, the entropy of
mixing, concent... | 2102.08516v1 |
2021-02-19 | Local Observations of Orbital Diamagnetism and Excitation in Three-Dimensional Dirac Fermion Systems Bi$_{1-x}$Sb$_x$ | Dirac fermions display a singular response against magnetic and electric
fields. A distinct manifestation is large diamagnetism originating in the
interband effect of Bloch bands, as observed in bismuth alloys. Through
$^{209}$Bi NMR spectroscopy, we extract diamagnetic orbital susceptibility
inherent to Dirac fermions... | 2102.09917v1 |
2021-02-22 | Crossover between short and long range proximity effects in SFS junctions with Ni-based ferromagnets | We study Superconductor/Ferromagnet/Superconductor junctions with CuNi, PtNi,
or Ni interlayers. Remarkably, we observe that supercurrents through Ni can be
significantly larger than through diluted alloys. The phenomenon is attributed
to the dirtiness of disordered alloys leading to a short coherence length
despite a ... | 2102.10927v1 |
2021-02-24 | Synthesis of new high-entropy alloy-type Nb3 (Al, Sn, Ge, Ga, Si) superconductors | Studies on high-entropy alloy (HEA) superconductors have recently been
increasing, particularly in the fields of materials science and condensed
matter physics. To contribute to research on new HEA-type superconductors, in
our study we synthesized polycrystalline samples of A15-type superconductors of
Nb3Al0.2Sn0.2Ge0.... | 2102.12271v1 |
2021-02-25 | Precursor of the premartensite in Ni2MnGa magnetic shape memory alloy: A pair distribution function study | Precursor phenomena observed prior to the martensite phase transition plays a
critical role towards the understanding of important technological properties
of shape memory and magnetic shape memory alloys (MSMAs). The premartensite
(PM) phase, considered as the precursor state of the martensite is proven to be
a thermo... | 2102.13024v2 |
2021-02-25 | Application of high-spatial-resolution secondary ion mass spectrometry for nanoscale chemical mapping of lithium in an Al-Li alloy | High-spatial-resolution secondary ion mass spectrometry offers a method for
mapping lithium at nanoscale lateral resolution. Practical implementation of
this technique offers significant potential for revealing the distribution of
Li in many materials with exceptional lateral resolution and elemental
sensitivity. Here,... | 2102.13148v1 |
2021-02-25 | Computation of infinite dilute activity coefficients for Ga-X (X= In, Tl) and thermodynamic activities of all components in liquid Ga-In-Tl alloys | The thermodynamic activities of all components in Ga-In-Tl system have been
predicted at 1073, 1173 and 1273 K, using Molecular interaction volume model
(MIVM). The infinite dilute activity coefficients for Ga-In and Ga-Tl binary
subsystems, which were needed for the determination of thermodynamic activities
of all com... | 2102.13199v1 |
2021-04-02 | Highly Complex Magnetic Structures Resulting From Hierarchical Phase Separation in AlCo(Cr)FeNi High Entropy Alloys | Magnetic high entropy alloys (HEAs) are a new category of high-performance
magnetic materials, with multi-component concentrated compositions and complex
multi-phase structures. Although there have been numerous reports of their
interesting magnetic properties, there is very limited understanding about the
interplay be... | 2104.00943v1 |
2021-04-29 | Parallel Projection---An Improved Return Mapping Algorithm for Finite Element Modeling of Shape Memory Alloys | We present a novel finite element analysis of inelastic structures containing
Shape Memory Alloys (SMAs). Phenomenological constitutive models for SMAs lead
to material nonlinearities, that require substantial computational effort to
resolve. Finite element analysis methods, which rely on Gauss quadrature
integration s... | 2104.14424v2 |
2021-05-04 | Microstructural and compositional design principles for Mo-V-Nb-Ti-Zr multi-principal element alloys: a high-throughput first-principles study | Due to the vast compositional space of multi-principal element alloys
(MPEAs), the rational design of MPEAs for optimized microstructures is
difficult. Therefore, a high-throughput first-principles study of
Mo-V-Nb-Ti-Zr, a refractory MPEA, was conducted to gain insights into the
underlying microstructures. Using Monte... | 2105.01329v1 |
2021-05-08 | Zr and Mo macrosegregation in Ti6246 titanium alloy industrial-scale ingot by vacuum arc remelting | Zr and Mo macrosegregations were investigated in Ti6246 titanium alloy
industrial-scale ingotby vacuum arc remelting. The formation mechanism of Zr
and Mo macrosegregations was studied during the solidification process. Zr
macrosegregation was characterized by low content in the equiaxed grain zone
and high content in ... | 2105.03555v1 |
2021-05-11 | Icosahedral quasicrystal-enhanced nucleation in Al alloys fabricated by selective laser melting | Selective laser melting (SLM) is rapidly evolving to become a mainstream
technology. However, the fundamental mechanisms of solidification and
microstructure development inherent to the non-equilibrium conditions of this
additive manufacturing method, which differ largely from those typical of
conventional processing t... | 2105.05101v1 |
2021-05-14 | Mechanical Response of Mesoporous Amorphous NiTi Alloy to External Deformations | The porous titanium nickelide is very popular in various industries due to
unique combination of physical and mechanical properties such as shape memory
effect, high corrosion resistance, and biocompatibility. The non-equilibrium
molecular dynamics simulation was applied to study the influence of porosity
degree on mec... | 2105.06693v1 |
2021-05-14 | Dynamical mean-field theory of the Anderson-Hubbard model with local and non-local disorder in tensor formulation | To explore correlated electrons in the presence of local and non-local
disorder, the Blackman-Esterling-Berk method for averaging over off-diagonal
disorder is implemented into dynamical mean-field theory using tensor notation.
The impurity model combining disorder and correlations is solved using the
recently develope... | 2105.06971v1 |
2021-05-20 | Coexistence of ferromagnetism and spin-orbit coupling by incorporation of platinum in two-dimensional VSe$_2$ | We report on a novel material, namely two-dimensional (2D)
V$_{1-x}$Pt$_x$Se$_2$ alloy, exhibiting simultaneously ferromagnetic order and
Rashba spin-orbit coupling. While ferromagnetism is absent in 1T-VSe$_2$ due to
the competition with the charge density wave phase, we demonstrate
theoretically and experimentally th... | 2105.10022v1 |
2021-05-26 | Phase Separation and Anomalous Volume Expansion in Frozen Microscale Eutectic Indium-Gallium upon Remelting | The eutectic Ga-In (EGaIn) alloy has low vapor pressure, low toxicity, high
thermal and electrical conductivities, and thus has shown a great potential for
smart material applications. For such applications, EGaIn is maintained above
its melting point, below which it undergoes solidification and phase
separation. A sci... | 2105.12799v2 |
2021-05-26 | Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces | To enable accurate molecular dynamics simulations of iron-chromium alloys
with surfaces, we develop, based on density-functional-theory (DFT)
calculations, a new interatomic Fe-Cr potential in the Tersoff formalism.
Contrary to previous potential models, which have been designed for bulk Fe-Cr,
we extend our potential ... | 2105.12859v1 |
2021-05-27 | Full band Monte Carlo simulation of AlInAsSb digital alloys | Avalanche photodiodes fabricated from AlInAsSb grown as a digital alloy
exhibit low excess noise. In this paper, we investigate the band
structure-related mechanisms that influence impact ionization. Band-structures
calculated using an empirical tight-binding method and Monte Carlo simulations
reveal that the mini-gaps... | 2105.13176v1 |
2021-06-02 | Growth and characterization of quaternary-alloy ferromagnetic semiconductor (In,Ga,Fe)Sb | We study the growth and properties of quaternary-alloy ferromagnetic
semiconductor (FMS) (In0.94-x,Gax,Fe0.06)Sb (x = 5% - 30%, Fe concentration is
fixed at 6%) grown by low temperature molecular beam epitaxy
(LT-MBE).Reflection high-energy electron diffraction (RHEED) patterns, scanning
transmission electron microscop... | 2106.00938v1 |
2021-06-12 | RF surface resistance tuning of superconducting niobium via thermal diffusion of native oxide | Recently, Nb superconducting radio frequency cavities vacuum heat treated
between 300-400 C for a few hours have exhibited very high quality factors
(~5x10^10 at 2.0 K). New secondary ion mass spectrometry measurements of O, N
and C show this enhancement in RF surface conductivity is primarily associated
with interstit... | 2106.06647v2 |
2021-06-15 | First-principles calculations on the spin anomalous Hall effect of ferromagnetic alloys | The spin anomalous Hall effect (SAHE) in ferromagnetic metals, which can
generate spin-orbit torque to rotate the magnetization of another ferromagnetic
layer through a non-magnetic spacer in magnetic junctions, has attracted much
attention. We theoretically investigated the spin anomalous Hall conductivity
(SAHC) of t... | 2106.07993v2 |
2021-06-16 | Combinatorial materials discovery strategy for high entropy alloy electrocatalysts using deposition source permutations | High entropy alloys offer a huge search space for new electrocatalysts.
Searching for a global property maximum in one quinary system could require,
depending on compositional resolution, the synthesis of up to 10E6 samples
which is impossible using conventional approaches. Co-sputtered materials
libraries address this... | 2106.08776v1 |
2021-08-19 | Molecular simulation-derived features for machine learning predictions of metal glass forming ability | We have developed models of metallic alloy glass forming ability based on
newly computationally accessible features obtained from molecular dynamics
simulations. In this work we showed that it is possible to increase the
predictive value of GFA models by using input features obtained from molecular
dynamics simulations... | 2108.08766v1 |
2021-08-23 | Orientation-related twinning and dislocation glide in a Cantor High Entropy Alloy at room and cryogenic temperature studied by in situ TEM straining | In situ straining experiments were performed in a TEM on an equimolar
CoCrFeMnNi (Cantor) high entropy alloy at room and cryogenic temperature.
Perfect and partial dislocation activity were recorded in both cases. Twinning
directly follows the development of partial dislocation shearing that has
various origins (perfec... | 2108.10010v1 |
2021-08-12 | Process parameter optimization of Friction Stir Welding on 6061AA using Supervised Machine Learning Regression-based Algorithms | The highest strength-to-weight ratio criterion has fascinated curiosity
increasingly in virtually all areas where heft reduction is indispensable.
Lightweight materials and their joining processes are also a recent point of
research demands in the manufacturing industries. Friction Stir Welding (FSW)
is one of the rece... | 2109.00570v1 |
2021-09-05 | Work Function Trends and New Low Work Function Boride and Nitride Materials for Electron Emission Applications | LaB6 has been used as a commercial electron emitter for decades. Despite the
large number of studies on the work function of LaB6, there is no comprehensive
understanding of work function trends in the hexaboride materials family. In
this study, we use Density Functional Theory (DFT) calculations to calculated
trends o... | 2109.02004v1 |
2021-09-07 | Probing the superconducting ground state of noncentrosymmetric high entropy alloys using muon-spin rotation and relaxation | Recently, high entropy alloys (HEAs) have emerged as a new platform for
discovering superconducting materials and offer avenues to explore exotic
superconductivity. The highly disordered nature of HEA suggests regular phonon
required for BCS superconductivity may be unlikely to occur. Therefore
understanding the micros... | 2109.03368v1 |
2021-09-13 | Gradient soft magnetic materials produced by additive manufacturing from non-magnetic powders | Additive manufacturing (AM) allows printing parts of complex geometries that
cannot be produced by standard technologies. Besides, AM provides the
possibility to create gradient materials with different structural and physical
properties. We, for the first time, printed gradient soft magnetic materials
from paramagneti... | 2109.05947v1 |
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