publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
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2011-11-03 | Scaling Conception of Energy Loss' Separation in Soft Magnetic Materials | Data collapse enables comparison of measurement data measured in different
laboratories on different samples. In the case of energy losses in Soft
Magnetic Materials (SMM) the data collapse is possible to achieved only if the
measurement data can be described by the two components formula. For more
complicated cases we... | 1111.0939v1 |
2012-02-14 | Structural, elastic and thermal properties of cementite (Fe$_3$C) calculated using Modified Embedded Atom Method | Structural, elastic and thermal properties of cementite (Fe$_3$C) were
studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon
(Fe-C) alloys. Previously developed Fe and C single element potentials were
used to develop an Fe-C alloy MEAM potential, using a statistically-based
optimization scheme ... | 1202.3068v7 |
2012-03-03 | First-principles equation of state and phase stability for the Ni-Al system under high pressures | The equation of state (EOS) of alloys at high pressures is generalized with
the cluster expansion method. It is shown that this provides a more accurate
description. The low temperature EOSs of Ni-Al alloys on FCC and BCC lattices
are obtained with density functional calculations, and the results are in good
agreement ... | 1203.0622v1 |
2012-05-23 | Effect of He-ion irradiation on Fe-Cr alloys: Mössbauer - effect study | Effect of He ion irradiation on three model Fe(100-x)Cr(x) alloys (x =5.8,
10.75 and 15.15) was investigated with the conversion electron M\"ossbauer
spectroscopy. The study of the alloys irradiated with 25 keV ions revealed that
the strongest effect occured in the Fe(84.85)Cr(15.15) sample where an
inversion of a shor... | 1205.5187v1 |
2012-06-10 | Magnetic glass in Shape Memory Alloy : Ni45Co5Mn38Sn12 | The first order martensitic transition in the ferromagnetic shape memory
alloy Ni45Co5Mn38Sn12 is also a magnetic transition and has a large field
induced effect. While cooling in the presence of field this first order
magnetic martensite transition is kinetically arrested. Depending on the
cooling field, a fraction of... | 1206.2024v2 |
2012-08-14 | Numerical Simulations of the Invar Effect in Fe-Ni, Fe-Pt, and Fe-Pd Ferromagnets | The Invar effect in ferromagnetic Fe-Ni, Fe-Pt, and Fe-Pd alloys is
investigated theoretically by means of a computationally efficient scheme. The
procedure can be divided into two stages: study of magnetism and calculations
of structural properties. In the first stage, an Ising model is considered and
fractions of Fe ... | 1208.2850v1 |
2012-10-24 | Thermally induced structural modification in the Al/Zr multilayers | The effect of increasing temperature on the structural stability and
interactions of two kinds of Al/Zr (Al(1%wtSi)/Zr and Al(Pure)/Zr) multilayer
mirrors are investigated. All Al/Zr multilayers annealed from 200^{\circ}C to
500^{\circ}C, were deposited on Si wafers by using direct-current magnetron
sputtering technolo... | 1210.6442v1 |
2013-02-10 | Skyrmions with varying size and helicity in composition-spread helimagnetic alloys | The chirality, i.e. left or right handedness, is an important notion in a
broad range of science. In condensed matter, this occurs not only in molecular
or crystal forms but also in magnetic structures. A magnetic skyrmion, a
topologically-stable spin vortex structure, as observed in chiral-lattice
helimagnets is one s... | 1302.2319v1 |
2013-03-26 | Hidden order in serrated flow of metallic glasses | We report results of statistical and dynamic analysis of the serrated
stress-time curves obtained from compressive constant strain-rate tests on two
metallic glass samples with different ductility levels in an effort to extract
hidden information in the seemingly irregular serrations. Two distinct types of
dynamics are... | 1303.6483v1 |
2013-07-29 | Electronic origin of the anomalous segregation behavior of Cr in Fe-rich Fe-Cr alloys | The energy of segregation of Cr from the bulk to the topmost surface layer in
dilute Fe-Cr alloys is endothermic but small. On the other hand, the
segregation energy from the bulk to the subsurface layer is not only
endothermic but relatively large. Thus, the subsurface layer presents a huge
barrier, not only for the s... | 1307.7606v1 |
2013-10-15 | Ab initio study of point defects in NiTi-based alloys | Changes in temperature or stress state may induce reversible
B2$\leftrightarrow$(R)$\leftrightarrow$ B19' martensitic transformations and
associated shape memory effects in close-to-stoichiometric nickel-titanium
(NiTi) alloys. Recent experimental studies confirmed a considerable impact of
the hydrogen-rich aging atmos... | 1310.4189v2 |
2013-10-29 | Derivation of 12- and 14-band $\textbf{k}\cdot\textbf{p}$ Hamiltonians for dilute bismide and bismide-nitride semiconductors | Using an $sp^{3}s^{*}$ tight-binding model we demonstrate how the observed
strong bowing of the band gap and spin-orbit-splitting with increasing Bi
composition in the dilute bismide alloy GaBi$_{x}$As$_{1-x}$ can be described
in terms of a band-anticrossing interaction between the extended states of the
GaAs valence b... | 1310.7969v1 |
2013-11-24 | 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 | 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 t... | 1311.6082v1 |
2014-02-17 | Near-substrate composition depth profile of direct current-plated and pulse-plated Fe-Ni alloys | Composition depth profiles of d.c.-plated and pulseplated Fe-Ni alloys have
been investigated with the reverse depth profile analysis method. When d.c.
plating is applied, the mole fraction of iron near the substrate is higher than
during steadystate deposition since iron is preferentially deposited beside
nickel and t... | 1402.3943v1 |
2014-03-17 | Second-order Perturbation Formula for Magnetocrystalline Anisotropy using Orbital Angular Momentum Matrix | We derive a second-order perturbation formula for an electronic system
subject to spin-orbit interactions (SOI). The energy correction originates in
the spin-conserving and the spin-flip transitions. The former are represented
by the orbital angular momentum (OAM) acquired via the SOI. The latter come
from the quantum ... | 1403.3987v1 |
2014-05-05 | Change of Cr atoms distribution in Fe85Cr15 alloy caused by 250 keV He+ ion irradiation to different doses | Redistribution of Cr atoms in a Fe85Cr15 alloy caused by its irradiation with
250 keV He ions to different doses viz. 5, 10 and 30 dpa was investigated by
means of conversion electrons Mossbauer spectroscopy. The redistribution was
expressed in terms of the Warren-Cowley short-range order parameters alpha1,
alpha2 and ... | 1405.0870v3 |
2014-05-13 | Energetics, structure, and composition of nanoclusters in Oxide Dispersion Strengthened Fe-Cr alloys | Extensive first-principle calculations on embedded clusters containing few O,
Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction
parameters to be applied in Metropolis Monte Carlo simulations, within the
framework of a rigid lattice model. A novel description using both pair and
triple paramet... | 1405.3041v1 |
2014-07-18 | Crystal structure, thermodynamics, magnetics and disorder properties of Be-Fe-Al intermetallics | The elastic and magnetic properties, thermodynamical stability, deviation
from stoichiometry and order/disorder transformations of phases that are
relevant to Be alloys were investigated using density functional theory
simulations coupled with phonon density of states calculations to capture
temperature effects. A nove... | 1407.5013v3 |
2014-09-25 | Spin glass like ground state and observation of exchange bias in Mn_{0.8}Fe_{0.2}NiGe alloy | The ground-state magnetic properties of hexagonal equiatomic alloy of nominal
composition Mn_{0.8}Fe_{0.2}NiGe were investigated through dc magnetization and
heat capacity measurements. The alloy undergoes first order martensitic
transition below 140 K with simultaneous development of long range
ferromagnetic ordering ... | 1409.7221v1 |
2014-10-19 | Enabling microstructural changes of FCC/BCC alloys in 2D dislocation dynamics | Dimension reduction procedure is the recipe to represent defects in two
dimensional dislocation dynamics according to the changes in the geometrical
properties of the defects triggered by different conditions such as radiation,
high temperature, or pressure. In the present study, this procedure is extended
to incorpora... | 1410.5094v2 |
2014-11-12 | Quantum criticality and superconducting pairing in Ce(1-x)Yb(x)CoIn5 alloys | In this paper we review some of our recent experimental and theoretical
results on transport and thermodynamic properties of heavy-fermion alloys
Ce(1-x)Yb(x)CoIn5. Charge transport measurements under magnetic field and
pressure on these single crystalline alloys revealed that: (i) relatively small
Yb substitution supp... | 1411.3368v1 |
2015-01-16 | Phonon transmission across Mg2Si/Mg2Si1-xSnx interfaces: A first-principles-based atomistic Green's function study | Phonon transmission across interfaces of dissimilar materials has been
studied intensively in the recent years by using atomistic simulation tools
owing to its importance in determining the effective thermal conductivity of
nanostructured materials. Atomistic Green's function (AGF) method with
interatomic force constan... | 1501.04084v1 |
2015-01-23 | Tensile strain-induced softening of iron at high temperature | In weakly ferromagnetic materials, already small changes in the atomic
configuration triggered by temperature or chemistry can alter the magnetic
interactions responsible for the non-random atomic-spin orientation. Different
magnetic states, in turn, can give rise to substantially different macroscopic
properties. A cl... | 1501.05774v2 |
2015-10-18 | Magnetization dynamics in Fe$_x$Co$_{1-x}$ in presence of chemical disorder | In this paper, we present a theoretical formulation of magnetization dynamics
in disordered binary alloys based on Kubo linear response theory interfaced
with the combination of seamlessly three approaches; density functional based
tight-binding linear muffin-tin orbitals, generalized recursion and Augmented
space form... | 1510.05200v4 |
2015-10-27 | Interatomic repulsion softness directly controls the fragility of supercooled metallic melts | We present an analytic scheme to connect the fragility and viscoelasticity of
metallic glasses to the effective ion-ion interaction in the metal. This is
achieved by an approximation of the short-range repulsive part of the
interaction, combined with nonaffine lattice dynamics to obtain analytical
expressions for the s... | 1510.08117v1 |
2015-12-04 | Infrared dielectric function, phonon modes and free-charge carrier properties of high-Al-content Al$_x$Ga$_{1-x}$N alloys determined by mid-infrared spectroscopic ellipsometry and optical Hall effect | The phonon mode parameters and anisotropic mid-infrared dielectric function
tensor components of high- Al-content Al$_x$Ga$_{1-x}$N alloys in dependence of
the Al content $x$ are precisely determined from mid-infrared spectroscopic
ellipsometry measurements for a set of high-quality Si-doped Al$_x$Ga$_{1-x}$N
epitaxial... | 1512.01427v1 |
2015-12-10 | Electron-phonon coupling and thermal transport in the thermoelectric compound $\mathrm{Mo_3Sb_{7-x}Te_x}$ | Phonon properties of $\mathrm{Mo_3Sb_{7-x}Te_x}$ ($x=0,1.5, 1.7$), a
potential high-temperature thermoelectric material, have been studied with
inelastic neutron and x-ray scattering, and with first-principles simulations.
The substitution of Te for Sb leads to pronounced changes in the electronic
structure, local bond... | 1512.03120v1 |
2016-04-25 | Quantitative description of short-range order and its influence on the electronic structure in Ag-Pd alloys | We investigate the effect of short-range order (SRO) on the electronic
structure in alloys from the theoretical point of view using density of states
(DOS) data. In particular, the interaction between the atoms at different
lattice sites is affected by chemical disorder, which in turn is reflected in
the fine structure... | 1604.07238v1 |
2016-04-02 | Modeling Mechanical Properties of Aluminum Composite Produced Using Stir Casting Method | ANN (Artificial Neural Networks) modeling methodology was adopted for
predicting mechanical properties of aluminum cast composite materials. For this
purpose aluminum alloy were developed using conventional foundry method. The
composite materials have complex nature which posses the nonlinear relationship
among heat tr... | 1605.09691v1 |
2016-08-22 | Superconducting Order from Disorder in 2H-TaSe$_{2-x}$S$_{x}$ (0$\leq$x$\leq$2) | We report on the emergence of robust superconducting order in single crystal
alloys of 2H-TaSe$_{2-x}$S$_{x}$ (0$\leq$x$\leq$2) . The critical temperature
of the alloy is surprisingly higher than that of the two end compounds
TaSe$_{2}$ and TaS$_{2}$. The evolution of superconducting critical temperature
T$_{c} (x)$ co... | 1608.06275v2 |
2016-10-06 | Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V-Mn-Nb Oxide System | Rapid construction of phase diagrams is a central tenet of combinatorial
materials science with accelerated materials discovery efforts often hampered
by challenges in interpreting combinatorial x-ray diffraction datasets, which
we address by developing AgileFD, an artificial intelligence algorithm that
enables rapid p... | 1610.02005v1 |
2016-10-10 | Structural origins of the boson peak in metals: From high-entropy alloys to metallic glasses | The boson peak appears in all amorphous solids and is an excess of
vibrational states at low frequencies compared to the phonon spectrum of the
corresponding crystal. Until recently, the consensus was that it originated
from "defects" in the glass. The nature of these defects is still under
discussion, but the picture ... | 1610.02911v2 |
2017-01-02 | Thermoelectric power factor enhancement by spin-polarized currents - a nanowire case study | Thermoelectric (TE) measurements have been performed on the workhorses of
today's data storage devices, exhibiting either the giant or the anisotropic
magnetoresistance effect (GMR and AMR). The temperature-dependent (50-300 K)
and magnetic field-dependent (up to 1 T) TE power factor (PF) has been
determined for severa... | 1701.00404v1 |
2017-03-18 | The Effect of Na on Cu-K-In-Se Thin Film Growth | Co-evaporation of Cu-KF-In-Se was performed on substrates with varied surface
Na compositions. Compositions of interest for photovoltaic absorbers were
studied, with ratios of (K+Cu)/In ~ 0.85 and K/(K+Cu) ~ 0 - 0.57. Soda-lime
glass (SLG) substrates led to the most Na by secondary ion mass spectrometry,
while SLG/Mo a... | 1703.06365v1 |
2017-09-06 | Predicting the morphologies of γ' precipitates in cobalt-based superalloys | Cobalt-based alloys with {\gamma}/{\gamma}' microstructures have the
potential to become the next generation of superalloys, but alloy compositions
and processing steps must be optimized to improve coarsening, creep, and
rafting behavior. While these behaviors are different than in nickel-based
superalloys, alloy devel... | 1709.02010v1 |
2017-11-29 | Thermal contribution to the spin-orbit torque in metallic/ferrimagnetic systems | We report a systematic study of current-induced perpendicular magnetization
switching in W/Co$_{x}$Tb$_{1-x}$/Al thin films with strong perpendicular
magnetic anisotropy. Various Co$_{x}$Tb$_{1-x}$ ferrimagnetic alloys with
different magnetic compensation temperatures are presented. The systems are
characterized using ... | 1711.10790v1 |
2018-01-10 | Length-scale dependent average structures, piezoelectricity enhancement and depolarization mechanisms in a non-MPB high-performance piezoelectric alloy system PbTiO3-Bi(Zr1/2Ni1/2)O3 | There is a general perception that large piezoelectric response in
ferroelectric alloys requires tuning the system towards a morphotropic phase
boundary (MPB), i.e., a composition driven inter-ferroelectric instability.
Here we show that high piezoelectric response can be realized even in non-MPB
alloy systems. This is... | 1801.03310v1 |
2018-05-14 | Theory and design of In$_{x}$Ga$_{1-x}$As$_{1-y}$Bi$_{y}$ mid-infrared semiconductor lasers: type-I quantum wells for emission beyond 3 $μ$m on InP substrates | We present a theoretical analysis and optimisation of the properties and
performance of mid-infrared semiconductor lasers based on the dilute bismide
alloy In$_{x}$Ga$_{1-x}$As$_{1-y}$Bi$_{y}$, grown on conventional (001) InP
substrates. The ability to independently vary the epitaxial strain and emission
wavelength in ... | 1805.05223v1 |
2018-05-19 | Electrochemical solid-state amorphization in the immiscible Cu-Li system: Size matters | As a typical immiscible binary system, copper (Cu) and lithium (Li) show no
alloying and chemical intermixing under normal circumstances. A notable example
that takes advantages of the immiscibility between Cu and Li is the widespread
utilization of Cu foils as the anodic current collector in Li-ion batteries.
Here we ... | 1805.07551v1 |
2018-05-19 | Discrete dislocation dynamics simulations of dislocation-$θ'$ precipitate interaction in Al-Cu alloys | The mechanisms of dislocation/precipitate interaction were studied by means
of discrete dislocation dynamics within a multiscale approach. Simulations were
carried out using the discrete continuous method in combination with a fast
Fourier transform solver to compute the mechanical fields. The original
simulation strat... | 1805.07597v2 |
2018-06-12 | Quantum-Accurate Spectral Neighbor Analysis Potential Models for Ni-Mo Binary Alloys and FCC Metals | In recent years, efficient inter-atomic potentials approaching the accuracy
of density functional theory (DFT) calculations have been developed using
rigorous atomic descriptors satisfying strict invariances, for example, to
translation, rotation, permutation of homonuclear atoms, among others. In this
work, we general... | 1806.04777v2 |
2018-06-09 | Effect of nano Co reinforcements on the structure of the Sn-3.0Ag-0.5Cu solder in liquid and after reflow solid states | Sn-Ag-Cu (SAC) alloys are commonly recognized as lead-free solders employed
in the electronics industry. However, some disadvantages in mechanical
properties and their higher melting temperatures compared to Pb-Sn solders
prompt new research relating to reinforcement of existing SAC solders. One of
the ways to reinforc... | 1806.06935v1 |
2018-11-13 | Dimension Engineering of Narrow Bandgap Semiconductor InAs Nanostructures in Wafer-Scale | Here, we demonstrate an approach that provides a precise control of the
dimension of InAs from one-dimensional nanowires to wafer-scale free-standing
two-dimensional nanosheets, which have a high degree of crystallinity and
outstanding electrical and optical properties, using molecular-beam epitaxy by
controlling catal... | 1811.05111v1 |
2019-11-25 | Natural-mixing guided design of refractory high-entropy alloys with as-cast tensile ductility | Multi-principal-element metallic alloys have created a growing interest that
is unprecedented in metallurgical history, in exploring the property limits of
metals and the governing physical mechanisms. Refractory high-entropy alloys
(RHEAs) have drawn particular attention due to their (i) high melting points
and excell... | 1911.10975v1 |
2019-11-26 | Proton Irradiation-Decelerated Intergranular Corrosion of Ni-Cr Alloys in Molten Salt | The effects of ionizing radiation on materials often reduce to "bad news."
Radiation damage usually leads to detrimental effects such as embrittlement,
accelerated creep, phase instability, and radiation-altered corrosion. This
last point merits special attention. Elucidating synergies between radiation
and corrosion h... | 1911.11798v1 |
2020-01-14 | Ultra-low threshold cw and pulsed lasing in tensile strained GeSn alloys | GeSn alloys are the most promising semiconductors for light emitters entirely
based on group IV elements. Alloys containing more than 8 at.% Sn have
fundamental direct band-gaps, similar to conventional III-V semiconductors and
thus can be employed for light emitting devices. Here, we report on GeSn
microdisk lasers en... | 2001.04927v1 |
2020-01-18 | Phase Transformation Characteristics of High-Temperature Shape Memory Alloy under Tension, Compression, and Bending Actuation Cycling | Shape Memory Alloys (SMAs) are a unique class of intermetallic alloys that
can cyclically sustain large deformations and recover a designed geometry
through a solid-to-solid phase transformation. SMAs provide favorable actuation
energy density properties, making them suitable for engineering applications
requiring a si... | 2001.06739v1 |
2020-01-25 | Polar InGaN/GaN quantum wells: Revisiting the impact of carrier localization on the green gap problem | We present a detailed theoretical analysis of the electronic and optical
properties of c-plane InGaN/GaN quantum well structures with In contents
ranging from 5% to 25%. Special attention is paid to the relevance of alloy
induced carrier localization effects to the green gap problem. Studying the
localization length an... | 2001.09345v1 |
2017-03-28 | Thermo-mechanical finite element analysis of the AA5086 alloy under warm forming conditions | Warm forming processes have been successfully applied at laboratory level to
overcome some important drawbacks of the Al-Mg alloys, such as poor formability
and large springback. However, the numerical simulation of these processes
requires the adoption of coupled thermo-mechanical finite element analysis,
using temper... | 1704.00056v1 |
2017-03-18 | Surface and Bulk Effects of K in Cu$_{1-x}$K$_x$In$_{1-y}$Ga$_y$Se$_2$ Solar Cells | Two strategies for enhancing photovoltaic (PV) performance in chalcopyrite
solar cells were investigated: Cu1-xKxIn1-yGaySe2 absorbers with low K content
(K/(K+Cu), or x ~ 0.07) distributed throughout the bulk, and CuIn1-yGaySe2
absorbers with KIn1-yGaySe2 grown on their surfaces. For the Ga-free case,
increased temper... | 1704.01593v1 |
2017-04-13 | Low temperature physical properties of Co-35Ni-20Mo-10Cr alloy MP35N | Multiphase Co-35Ni-20Mo-10Cr alloy MP35N is a high strength alloy with
excellent corrosion resistance. Its applications span chemical, medical, and
food processing industries. Thanks to its high modulus and high strength, it
found applications in reinforcement of ultra-high field pulsed magnets.
Recently, it has also b... | 1704.04275v1 |
2017-04-29 | Wear-resistant thin films of MRI-230D-Mg alloy using plasma-driven electrolytic oxidation | Wear resistant coatings were produced on a permanent mould cast MRI 230D Mg
alloy by (a) PEO in silicate based electrolyte, (b) PEO in phosphate based
electrolyte, (c) hybrid coatings of silicate PEO followed by laser surface
alloying (LSA) with Al and Al2O3, and (d) hybrid coatings of phosphate PEO
followed by LSA wit... | 1705.00116v1 |
2017-05-10 | Optical properties of AlGaN nanowires synthesized via ion beam techniques | AlGaN plays a vital role in hetero-structure high electron mobility
transistor by employing a two-dimensional electron gas and as electron blocking
layer in the multi quantum well light emitting diodes. Nevertheless, the
incorporation of Al in GaN for the formation of AlGaN alloy is limited by the
diffusion barrier for... | 1705.03635v1 |
2017-05-15 | Quantum Critical Behavior in the Asymptotic Limit of High Disorder: Entropy Stabilized NiCoCr0.8 Alloys | The behavior of matter near a quantum critical point (QCP) is one of the most
exciting and challenging areas of physics research. Emergent phenomena such as
high-temperature superconductivity are linked to the proximity to a QCP.
Although significant progress has been made in understanding quantum critical
behavior in ... | 1705.05310v1 |
2018-07-14 | Interface roughness, carrier localization and wave function overlap in $c$-plane InGaN/GaN quantum wells: Interplay of well width, alloy microstructure, structural inhomogeneities and Coulomb effects | In this work we present a detailed analysis of the interplay of Coulomb
effects and different mechanisms that can lead to carrier localization effects
in c-plane InGaN/GaN quantum wells. As mechanisms for carrier localization we
consider here effects introduced by random alloy fluctuations as well as
structural inhomog... | 1807.05392v1 |
2018-09-02 | Diffusion-controlled Alloying of Single-phase Multi-principal Covalent Transition Metal Carbides with Enhanced Damage tolerance and Exceptional Thermal Properties | Multicomponent alloying has displayed extraordinary potential for producing
exceptional structural and functional materials. However, the synthesis of
single-phase, multi-principal covalent compounds remains a challenge. Here we
present a diffusion-controlled alloying strategy for the successful realization
of covalent... | 1810.01944v1 |
2018-10-05 | Jacques Friedel and the physics of metals and alloys | This is an introduction to the theoretical physics of metals for students and
physicists from other specialities. Certain simple consequences of the Fermi
statistics in pure metals are first addressed, namely the Peierls distortion,
Kohn anomalies and the Labb\'e-Friedel distortion. Then the physics of dilute
alloys is... | 1810.02736v1 |
2018-10-18 | Nanomodification of aluminum alloys | NPs are ultrafine-grain crystal or amorphous substances which are as small as
100nm. They have unique physical, chemical and mechanical properties, which are
very different from those of large scale materials. This uniqueness is
attributed to the fact that the number of atoms in the surface layer and in the
bulk is com... | 1810.08025v1 |
2018-10-19 | Monatomic Co, CoO$_2$, and CoO$_3$ Nanowires on Ir(100) and Pt(100) surfaces: Formation, Structure, and Energetics | In this study we investigate the structural and chemical changes of monatomic
CoO$_2$ chains grown self-organized on the Ir(100) surface [P. Ferstl et al.,
PRL 117, 2016, 046101] and on Pt(100) under reducing and oxidizing conditions.
By a combination of quantitative low-energy electron diffraction, scanning
tunnelling... | 1810.08574v1 |
2018-12-19 | Plasmonic performance of Au$_\mathbf{x}$Ag$_\mathbf{y}$Cu$_\mathbf{1-x-y}$ alloys from many-body perturbation theory | We present a detailed appraisal of the optical and plasmonic properties of
ordered alloys of the form Au$_{x}$Ag$_{y}$Cu$_{1-x-y}$, as predicted by means
of first-principles many-body perturbation theory augmented by a semi-empirical
Drude-Lorentz model. In benchmark simulations on elemental Au, Ag, and Cu, we
find tha... | 1901.00737v1 |
2019-01-08 | Hybrid-Functional Calculations of Electronic Structure and Phase Stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and Related Ternary Alloy M$_x$Zn$_{1-x}$O | Using the hybrid exchange-correlation functional within the
density-functional theory, we have systematically investigated the structural
and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary
rocksalt (B1), zincblende (B3) and wurtzite (B4) phases, including the
structural parameters, bulk moduli, ... | 1901.02226v1 |
2019-04-02 | Mechanical properties of the magnetocaloric intermetallic LaFe11.2Si1.8 alloy at different length scales | In this work the global and local mechanical properties of the magnetocaloric
intermetallic LaFe11.2Si1.8 alloy are investigated by a combination of
different testing and characterization techniques in order to shed light on the
partly contradictory data in recent literature. Macroscale compression tests
were performed... | 1904.01316v1 |
2019-04-11 | Superconductivity in a new hexagonal high entropy alloy | High entropy alloys (HEAs) are the new class of materials with an attractive
combination of tunable mechanical and physicochemical properties. They
crystallize mainly in cubic structures, however, for practical applications,
HEAs with hexagonal close-packed (hcp) structure are highly desirable in
connection to their in... | 1904.06203v1 |
2019-07-08 | High-throughput extraction of the anisotropic interdiffusion coefficients in hcp Mg-Al alloys | A high-throughput experimental approach is presented to extract the
anisotropic interdiffusion coefficient by combining information over the
composition profiles obtained by the electron probe microanalysis (EPMA) and
the grain orientation spectrum by the electron backscatter diffraction (EBSD)
on polycrystalline diffu... | 1907.03811v1 |
2019-10-11 | Thermal conductivity of AlN, GaN, and Al$_x$Ga$_{1-x}$N alloys as a function of composition, temperature, crystallographic direction, and isotope disorder from first principles | Ultra-wide-band-gap group-III nitrides are of interest for applications in
deep-ultraviolet optoelectronics and power electronics. Such devices must be
able to efficiently dissipate heat generated from their operation, making the
thermal conductivity of the constituent materials an important parameter for
high-power ap... | 1910.05440v1 |
2019-10-24 | Solute diffusion by self-interstitial defects and radiation-induced segregation in ferritic Fe-X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys | This work investigates solute transport due to self-interstitial defects and
radiation induced segregation tendencies in dilute ferritic alloys, by
computing the transport coefficients of each system based on ab initio
calculations of binding energies and migration rates. The implementation of the
self-consistent mean ... | 1910.11440v2 |
2014-06-28 | Superdiffusive heat conduction in semiconductor alloys -- II. Truncated Lévy formalism for experimental analysis | Nearly all experimental observations of quasi-ballistic heat flow are
interpreted using Fourier theory with modified thermal conductivity. Detailed
Boltzmann transport equation (BTE) analysis, however, reveals that the
quasi-ballistic motion of thermal energy in semiconductor alloys is no longer
Brownian but instead ex... | 1406.7342v2 |
2019-01-24 | Uncertainty Analysis of Microsegregation during Laser Powder Bed Fusion | Quality control in additive manufacturing can be achieved through variation
control of the quantity of interest (QoI). We choose in this work the
microstructural microsegregation to be our QoI. Microsegregation results from
the spatial redistribution of a solute element across the solid-liquid
interface that forms duri... | 1902.06785v1 |
2019-02-23 | Multiscale dendritic needle network model of alloy solidification with fluid flow | We present a mathematical formulation of a multiscale model for
solidification with convective flow in the liquid phase. The model is an
extension of the dendritic needle network approach for crystal growth in a
binary alloy. We propose a simple numerical implementation based on finite
differences and step-wise approxi... | 1902.08849v4 |
2019-06-12 | Thermodynamic origin of solute-enriched stacking-fault in dilute Mg-Zn-Y alloys | We investigate thermodynamic behaviors of dilute Mg-Zn-Y ternary alloys to
form a unique solute-enriched stacking-fault (SESF), which is an intrinsic-II
type stacking-fault (I2-SF) enriched by the Zn and Y atoms and represents the
structural-unit of the long-period stacking/order (LPSO) phase. SESF in the
hexagonal-clo... | 1906.05176v1 |
2019-06-18 | Comparative Study of Two Multiscale Thermomechanical Models of Polycrystalline Shape Memory alloys: Application to a Representative volume Element of Titanium-Niobium | This paper presents a comparative study between two micro-macro modeling
approaches to simulate stress-induced martensitic transformation in shape
memory alloys (SMA). One model is a crystal plasticity based model and the
other describes the evolution of the microstructure with a Boltzmann-type
statistical approach. Bo... | 1906.07915v1 |
2019-06-20 | On the interaction of precipitates and tensile twins in magnesium alloys | Although magnesium alloys deform extensively through shear strains and
crystallographic re-orientations associated with the growth of twins, little is
known about the strengthening mechanisms associated with this deformation mode.
A crystal plasticity based phase field model for twinning is employed in this
work to stu... | 1906.08736v2 |
2020-04-10 | Hydrogen storage properties of Mn and Cu for Fe substitution in TiFe0.9 intermetallic compound | The present study investigates the partial substitutions of Mn and Cu for Fe
in the TiFe-system to gain better understanding of the role of elemental
substitution on its hydrogen storage properties. The TiFe0.88-xMn0.02Cux (x =
0, 0.02, 0.04) compositions were studied. From X-Ray Diffraction (XRD) and
Electron Probe Mi... | 2004.04947v2 |
2020-04-30 | Unifying femtosecond and picosecond single-pulse magnetic switching in GdFeCo | Many questions are still open regarding the physical mechanisms behind the
magnetic switching in GdFeCo alloys by single optical pulses. Phenomenological
models suggest a femtosecond scale exchange relaxation between sublattice
magnetization as the driving mechanism for switching. The recent observation of
thermally in... | 2004.14844v1 |
2020-05-14 | Structural origin of plasticity in strained high-entropy alloy | High-entropy alloys (HEAs) are solid solutions of multiple elements with
equal atomic ratios which present an innovative pathway for de novo alloy
engineering. While there exist extensive studies to ascertain the important
structural aspects governing their mechanical behaviors, elucidating the
underlying deformation m... | 2005.07088v1 |
2020-05-25 | Effect of Dy substitution in the giant magnetocaloric properties of HoB$_{2}$ | Recently, a massive magnetocaloric effect near the liquefaction temperature
of hydrogen has been reported in the ferromagnetic material HoB$_{2}$. Here we
investigate the effects of Dy substitution in the magnetocaloric properties of
Ho$_{1-x}$Dy$_{x}$B$_{2}$ alloys ($\textit{x}$ = 0, 0.3, 0.5, 0.7, 1.0). We
find that ... | 2005.12000v1 |
2020-05-29 | Direction-sensitive magnetophotonic surface crystal | Nanometer-thin rare-earth-transition metal (RE-TM) alloys with precisely
controlled compositions and out-of-plane magnetic anisotropy are currently in
the focus for ultrafast magnetophotonic applications. However, achieving
lateral nanoscale dimensions, crucial for potential device downscaling, while
maintaining design... | 2005.14478v3 |
2020-08-09 | Cutting edge of high-entropy alloy superconductors from the perspective of materials research | High-entropy alloys (HEAs) are a new class of materials which are being
energetically studied around the world. HEAs are characterized by a
multi-component alloy in which five or more elements randomly occupy a
crystallographic site. The conventional HEA concept has developed into simple
crystal structures such as face... | 2008.03830v1 |
2020-08-13 | Bulk and element specific magnetism of the medium and high entropy Cantor-Wu alloys | Magnetic Compton scattering, x-ray magnetic circular dichroism spectroscopy
and bulk magnetometry measurements are performed on a set of medium (NiFeCo and
NiFeCoCr) and high (NiFeCoCrPd and NiFeCoCrMn) entropy Cantor-Wu alloys. The
bulk spin momentum densities determined by magnetic Compton scattering are
remarkably i... | 2008.05796v1 |
2021-03-14 | Temperature dependent phase stability of Mo-Nb-Ta-W refractory high-entropy alloys | In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been
studied for their phase stability for a wide temperature range (100 K to 2000
K). The equilibrium thermodynamic phases are determined by the changes in
enthalpy and entropy. The enthalpy changes at any temperature are simulated by
embedded atom ... | 2103.07951v1 |
2022-03-03 | Critical behavior of the specific heat in Ti-Si amorphous alloys at the metal-insulator transition | In this paper, we report the measurements of specific heat of an amorphous
$Ti_{9.5}Si_{90.5}$ alloy located very close to the critical point of the
metal-insulator transition. In the presence of a magnetic field, the specific
heat is dominated by the Schottky anomaly caused by magnetic moments associated
with the dang... | 2203.01783v1 |
2022-03-10 | Compositional dependence of direct transition energies in Si$_x$Ge$_{1-x-y}$Sn$_y$ alloys lattice-matched to Ge/GaAs | Si$_x$Ge$_{1-x-y}$Sn$_y$ ternary alloys are a candidate material system for
use in solar cells and other optoelectronic devices. We report on the direct
transition energies and structural properties of Ge-rich
Si$_x$Ge$_{1-x-y}$Sn$_y$ alloys with six different compositions up to 10 % Si
and 3 % Sn, lattice-matched to G... | 2203.08605v1 |
2022-03-30 | A Fast and Robust Method for Predicting the Phase Stability of Refractory Complex Concentrated Alloys using Pairwise Mixing Enthalpy | The ability to predict the composition- and temperature-dependent stability
of refractory complex concentrated alloys (RCCAs) is vital to the design of
high-temperature structural alloys. Here, we present a model based on
first-principles calculations to predict the thermodynamic stability of
multicomponent equimolar s... | 2203.16002v2 |
2016-03-02 | Near-forward Raman selection rules of the phonon-polariton created by alloying in (Zn,Be)Se | The Raman selection rules of the (ZnSe, BeSe) mixed phonon polariton created
by alloying in the three mode (1ZnSe, 2BeSe) ZnBeSe system, whose dramatic S
like dispersion covers the large frequency gap between the ZnSe and BeSe
spectral ranges, is studied in its wave vector dependence by near forward
scattering. Both th... | 1603.00616v2 |
2017-02-10 | Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations | High-temperature, high-dose, neutron irradiation of W results in the
formation of Re-rich clusters at concentrations one order of magnitude lower
than the thermodynamic solubility limit. These clusters may eventually
transform into brittle W-Re intermetallic phases, which can lead to high levels
of hardening and therma... | 1702.03019v1 |
2017-06-13 | Structural ordering of laser-processed FePdCu thin alloy films | The Cu/Fe/Pd multilayers were transformed into L10-ordered FePdCu alloy by
pulsed laser annealing. The initial multilayers were irradiated with 1, 10,
100, and 1000 laser pulses with duration time of 10 ns and energy density of
235 mJ/cm2. The gradual change of the number of laser pulses allowed to
investigate the stru... | 1706.03918v1 |
2017-10-09 | Crystallographic features of the approximant H (Mn$_7$Si$_2$V) phase in the Mn-Si-V alloy system | The intermetallic compound H (Mn$_7$Si$_2$V) phase in the Mn-Si-V alloy
system can be regarded as an approximant phase of the dodecagonal quasicrystal
as one of the two-dimensional quasicrystals. To understand the features of the
approximant H phase, in this study, the crystallographic features of both the H
phase and ... | 1710.02929v1 |
2017-10-24 | Valence band-anticrossing in GaP$_{1-x}$Bi$_{x}$ dilute bismide alloys: giant bowing of the band gap and spin-orbit splitting energy | Using spectroscopic ellipsometry measurements on GaP$_{1-x}$Bi$_{x}$/GaP
epitaxial layers up to $x = 3.7$% we observe a giant bowing of the direct band
gap ($E_{g}^{\Gamma}$) and valence band spin-orbit splitting energy
($\Delta_{\textrm{SO}}$). $E_{g}^{\Gamma}$ ($\Delta_{\textrm{SO}}$) is measured
to decrease (increas... | 1710.08995v1 |
2019-03-13 | Structure and electronic properties of the ($\sqrt{3}\times \sqrt{3}$)$R30^{\circ}$ SnAu$_2$/Au(111) surface alloy | We have investigated the atomic and electronic structure of the
($\sqrt{3}\times \sqrt{3}$)$R30^{\circ}$ SnAu$_2$/Au(111) surface alloy. Low
energy electron diffraction and scanning tunneling microscopy measurements show
that the native herringbone reconstruction of bare Au(111) surface remains
intact after formation o... | 1903.05484v1 |
2019-05-28 | The role of dwell hold on the dislocation mechanisms of fatigue in a near alpha titanium alloy | The dislocation structures appearing in highly mis-oriented soft/hard grain
pairs in near-alpha titanium alloy Ti6242Si were examined with and without the
application of load holds (dwell) during fatigue. Dislocation pile-up in a soft
grain resulted in internal stresses in an adjacent hard grain which could be
relaxed ... | 1905.11714v2 |
2019-08-07 | Part I: Theoretical Predictions of Preferential Oxidation in Refractory High Entropy Materials | High entropy materials, which include high entropy alloys, carbides, and
borides, are a topic of substantial research interest due to the possibility of
a large number of new material compositions that could fill gaps in application
needs. There is a current need for materials exhibiting high temperature
stability, par... | 1908.02654v2 |
2019-08-10 | Robust data-driven approach for predicting the configurational energy of high entropy alloys | High entropy alloys (HEAs) have been increasingly attractive as promising
next-generation materials due to their various excellent properties. It's
necessary to essentially characterize the degree of chemical ordering and
identify order-disorder transitions through efficient simulation and modeling
of thermodynamics. I... | 1908.03665v1 |
2019-08-11 | Al-Cu-Fe alloys: the relationship between the quasicrystal and its melt | Understanding the mechanisms which relate properties of liquid and solid
phases is crucial for fabricating new advanced solid materials, such as
glasses, quasicrystals and high-entropy alloys. Here we address this issue for
quasicrystal-forming Al-Cu-Fe alloys which can serve as a model for studying
microscopic mechani... | 1908.03931v1 |
2019-08-21 | Electronic interaction of slow hydrogen and helium ions in the nickel-silicon system | Electronic stopping cross sections (SCS) of nickel, silicon and
nickel-silicon alloys for protons and helium (He) ions are studied in the
regime of medium and low energy ion scattering, i.e., for ion energies in the
range from 500 eV to 200 keV. For protons, at velocities below the Bohr
velocity the deduced SCS is prop... | 1908.07767v1 |
2019-08-22 | Strain heterogeneity and micro-damage nucleation under tensile stresses in an Mg-5Al-3Ca alloy with an intermetallic skeleton | Strain heterogeneity at the microstructural level plays a vital role in the
deformation and fracture behaviour of dual or multi-phase materials. In the
present work, the strain heterogeneity, localization and partitioning arising
at the sub-micron scale during elevated temperature (170 {\deg}C) tensile
deformation of a... | 1908.08271v1 |
2019-09-19 | Design of reversible low-field magnetocaloric effect at room temperature in hexagonal MnMX ferromagnets | Giant magnetocaloric effect is widely achieved in hexagonal MnMX-based (M =
Co or Ni, X = Si or Ge) ferromagnets at their first-order magnetostructural
transition. However, the thermal hysteresis and the low sensitivity of the
magnetostructural transition to the magnetic field inevitably lead to a
sizeable irreversibil... | 1909.08836v1 |
2019-12-13 | Strength, transformation toughening and fracture dynamics of rocksalt-structure Ti1-xAlxN (0 <= x <= 0.75) alloys | Ab initio-calculated ideal strength and toughness describe the upper limits
for mechanical properties attainable in real systems and can, therefore, be
used in selection criteria for materials design. We employ density-functional
ab initio molecular dynamics (AIMD) to investigate the mechanical properties of
defect-fre... | 1912.06367v2 |
2019-12-14 | Spin-mediated charge-to-heat current conversion phenomena in ferromagnetic binary alloys | Spin-mediated charge-to-heat current conversion phenomena, i.e., the
anomalous Ettingshausen effect (AEE) and the anisotropic magneto-Peltier effect
(AMPE), have been investigated in various ferromagnetic Ni-Fe, Ni-Pt, Ni-Pd,
and Fe-Pt binary alloys at room temperature. When a charge current is applied
to a ferromagnet... | 1912.06799v2 |
2019-12-20 | Theory-training deep neural networks for an alloy solidification benchmark problem | Deep neural networks are machine learning tools that are transforming fields
ranging from speech recognition to computational medicine. In this study, we
extend their application to the field of alloy solidification modeling. To that
end, and for the first time in the field, theory-trained deep neural networks
(TTNs) f... | 1912.09800v1 |
2019-12-23 | RSAVS superconductors: materials with a superconducting state that is robust against large volume shrinkage | TThe transition temperature (TC) between normal and superconducting states
usually exhibits a dramatic increase or decrease with increasing applied
pressure. Here we present, in contrast, a new kind of superconductor that
exhibits the exotic feature that TC is robust against large volume shrinkages
induced by applied p... | 1912.10794v2 |
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