publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
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2013-07-29 | Simple concentration-dependent pair interaction model for large-scale simulations of Fe-Cr alloys | This work is motivated by the need for large-scale simulations to extract
physical information on the iron-chromium system that is a binary model alloy
for ferritic steels used or proposed in many nuclear applications. From
first-principles calculations and the experimental critical temperature we
build a new energetic... | 1307.7561v1 |
2013-07-31 | Enhancement in the Figure of Merit of p-type BiSb alloys through multiple valence-band doping | N-type Bi100-xSbx alloys have the highest thermoelectric figure of merit (zT)
of all materials below 200K; here we investigate how filling multiple valence
band pockets at T and H-points of the Brillouin zone produces high zT in p-type
Sn-doped material. This approach, theoretically predicted to potentially give
zT>1 i... | 1307.8224v2 |
2013-08-09 | ZnO, ZnMnO and ZnCoO films grown by atomic layer deposition | Despite many efforts the origin of a ferromagnetic (FM) response in ZnMnO and
ZnCoO is still not clear. Magnetic investigations of our samples, not discussed
here, show that the room temperature FM response is observed only in alloys
with a non-uniform Mn or Co distribution. Thus, the control of their
distribution is c... | 1308.2057v1 |
2013-08-20 | A high-throughput ab initio review of platinum-group alloy systems | We report a comprehensive study of the binary systems of the platinum group
metals with the transition metals, using high-throughput first-principles
calculations. These computations predict stability of new compounds in 38
binary systems where no compounds have been reported in the literature
experimentally, and a few... | 1308.4357v4 |
2013-09-02 | Recent progress in perpendicularly magnetized Mn-based binary alloy films | In this article, we review the recent progress in growth, structural
characterization, magnetic properties and related spintronic devices of
tetragonal MnxGa and MnxAl thin films with perpendicular magnetic anisotropy.
In the first part of this review, we present a brief introduction to the
demands for perpendicularly ... | 1309.0298v2 |
2013-10-09 | Nucleation of austenite in mechanically stabilized martensite by localized heating | The nucleation of bcc austenite in a single crystal of a mechanically
stabilized 2H-martensite of Cu-Al-Ni shape-memory alloy is studied. The
nucleation process is induced by localized heating and observed by optical
microscopy. It is observed that nucleation occurs after a time delay and that
the nucleation points are... | 1310.2533v1 |
2013-10-16 | Combined large spin-splitting and one dimensional confinement in surface alloys | We have found and characterized by angle-resolved photoelectron spectroscopy
(ARPES) quasi-one dimensional spin-split states in chain-like surface alloys
formed by large Z elements (Bi and Pb) at the Cu(110) surface. The ARPES
results are supported by first-principles relativistic calculations, which also
confirm the s... | 1310.4277v1 |
2013-10-22 | Effect of Epitaxial Strain on Phase Separation in Thin Films | We examine the role of an imposed epitaxial strain e in enhancing or
depressing the spinodal instability of an alloy thin film. Since the alloy film
starts with an imposed strain, phase separation offers a mechanism to relieve
it, but only when the film is elastically inhomogeneous. With
composition-dependence of elast... | 1310.5899v1 |
2013-10-31 | Single crystal growth and characterization of the large-unit-cell compound Cu13Ba | Single crystals of Cu$_{13}$Ba were successfully grown out of Ba-Cu self
flux. Temperature dependent magnetization, $M(T)$, electrical resistivity,
$\rho(T)$, and specific heat, $C_p(T)$, data are reported. Isothermal
magnetization measurements, $M(H)$, show clear de Haas-van Alphen oscillations
at $T$ = 2 K for applie... | 1311.0027v1 |
2013-11-05 | Mixed valency and site-preference chemistry for Cerium and its compounds: A predictive DFT study | Cerium and its technologically relevant compounds are examples of anomalous
mixed valency, originating from two competing oxidation states -- itinerant
Ce$^{3+}$ and localized Ce$^{4+}$. Under applied stress, anomalous transitions
are observed but not well understood. Here we treat mixed valency as an "alloy"
involving... | 1311.0962v1 |
2013-11-05 | Fermi surface and electron dispersions of PbTe doped with resonant Tl impurity from KKR-CPA calculations | We present results of detailed study on the electron dispersions and Fermi
surface of lead telluride doped with $2\%$ of thallium, which is resonant
impurity in PbTe. Using the KKR--CPA method, Bloch spectral functions (BSFs),
which replace the dispersion relations in alloys, are calculated, and BSFs
intensity maps ove... | 1311.1014v1 |
2013-11-05 | Diffusion behavior in diluted ($Fe,Cr$) alloys: An environment for H diffusion in ferritic steels | Impurity diffusion coefficients are entirely obtained from a low cost
classical molecular statics technique (CMST). In particular, we show how the
CMST is appropriate in order to describe the impurity diffusion behavior
mediated by a vacancy mechanism. In the context of the five-frequency model,
CMST allows to calculat... | 1311.1177v1 |
2013-11-12 | Undercooling growth and magnetic characterization of ferromagnetic shape memory alloy Ni2FeGa single crystals | Ni2FeGa single crystals have been grown in undercooling conditions provided
by a glass-purification method. It has been found that trace amounts of gamma
phase embededin the single crystalline matrix preferentially orients in the
<100> orientation along the growth direction. This gamma phase generates
directional resid... | 1311.2729v1 |
2013-11-20 | Supplemental Material to "A first-principles linear response description of the spin Nernst effect" | A first-principles description of the spin Nernst effect, denoting the
occurrence of a transverse spin current due to a temperature gradient, is
presented. The approach, based on an extension to the Kubo-Streda equation for
spin transport, supplies in particular the formal basis for investigations of
diluted as well as... | 1311.5047v1 |
2013-12-27 | A second binding model to study diffusion of $Cr$ diluted in BCC $Fe$ | A classical molecular static technique (CMST) and DFT calculations using
SIESTA, are employed here to characterize the self diffusion and the tracer
solute diffusion in the bulk of BCC diluted $FeCr$ alloy driven by both vacancy
and interstitial migration. For the first time in the literature, a
six-frequency model (de... | 1312.7290v1 |
2014-01-09 | From local moment to mixed-valence regime in Ce(1-x)Yb(x)CoIn5 alloys | We investigated the onset of the many-body coherence in the f-orbital single
crystalline alloys Ce(1-x)Yb(x)CoIn5 through thermodynamic and
magneto-transport measurements. Our study shows the evolution of the many-body
electronic state as the Kondo lattice of Ce moments is transformed into an
array of Ce impurities. Sp... | 1401.1881v2 |
2014-02-03 | Atomistic tight-binding study of electronic structure and interband optical transitions in GaBi$_{x}$As$_{1-x}$/GaAs quantum wells | Large-supercell tight-binding calculations are presented for
GaBi$_{x}$As$_{1-x}$/GaAs single quantum wells (QWs) with Bi fractions $x$ of
3.125% and 12.5%. Our results highlight significant distortion of the valence
band states due to the alloy disorder. A large full-width-half-maximum (FWHM)
is estimated in the groun... | 1402.0310v1 |
2014-02-12 | Refinement of Nb3Sn grain size by the generation of ZrO2 precipitates in Nb3Sn wires | In this letter we demonstrate that if oxygen can be properly supplied to
(Nb-Zr)-Sn wires, ZrO2 precipitates will form during the heat treatment,
refining the Nb3Sn grain size markedly. Here, a Nb3Sn subelement was fabricated
in which Nb-1Zr alloy was used, and oxygen was supplied via SnO2 powder. The
results showed th... | 1402.3001v2 |
2014-03-21 | Three Dimensional Non-Isothermal Ginzburg-Landau Phase-Field Model for Shape Memory Alloys | In this paper, a macroscopic three dimensional non-isothermal model is
proposed to describe hysteresis phenomena and phase transformations in shape
memory alloys (SMAs). The model is of phase-field type and is based on the
Ginzburg-Landau theory. The hysteresis and phase transformations are governed
by the kinetic phas... | 1403.5340v1 |
2014-03-22 | 3D Coupled Thermo-Mechanical Phase-Field Modeling of Shape Memory Alloy Dynamics via Isogeometric Analysis | The paper focuses on numerical simulation of the phase-field (PF) equations
for modeling martensitic transformations in shape memory alloys (SMAs), their
complex microstructures and thermo-mechanical behavior. The PF model is based
on the Landau-Ginzburg potential for the 3D cubic-to-tetragonal phase
transformations in... | 1403.5612v1 |
2014-03-24 | Temperature Induced Cubic-to-Tetragonal Transformations in Shape Memory Alloys Using a Phase-Field Model | Shape memory alloys (SMAs) exhibit hysteresis behaviors upon stress and
temperature induced loadings. In this contribution, we focus on numerical
simulations of microstructure evolution of cubic-to-tetragonal martensitic
phase transformations in SMAs in 3D settings under the dynamic loading
conditions. A phase-field (P... | 1403.5966v1 |
2014-03-24 | Shape Memory Alloy Nanostructures With Coupled Dynamic Thermo-Mechanical Effects | Employing the Ginzburg-Landau phase-field theory, a new coupled dynamic
thermo-mechanical 3D model has been proposed for modeling the
cubic-to-tetragonal martensitic transformations in shape memory alloy (SMA)
nanostructures. The stress-induced phase transformations and thermo-mechanical
behavior of nanostructured SMAs... | 1403.6133v2 |
2014-03-25 | Fermi surfaces and Phase Stability of Ba(Fe$_{1-x}$M$_x$)$_2$As$_2$ (M=Co, Ni, Cu, Zn) | BaFe$_2$As$_2$ with transition-metal doping exhibits a variety of rich
phenomenon from coupling of structure, magnetism, and superconductivity. Using
density functional theory, we systematically compare the Fermi surfaces (FS),
formation energies ($\Delta E_f$), and density of states (DOS) of
electron-doped Ba(Fe$_{1-x... | 1403.6500v2 |
2014-04-05 | Gilbert damping in noncollinear ferromagnets | The precession and damping of a collinear magnetization displaced from its
equilibrium are described by the Landau-Lifshitz-Gilbert equation. For a
noncollinear magnetization, it is not known how the damping should be
described. We use first-principles scattering theory to investigate the damping
in one-dimensional tra... | 1404.1488v2 |
2014-04-28 | Electronic structure and magnetic properties of L1_0 binary alloys | We present a systematic study of the magnetic properties of L1$_0$ binary
alloys FeNi, CoNi, MnAl and MnGa via two different density functional theory
approaches. Our calculations show large magnetocrystalline anisotropies in the
order $1~\text{MJ/m}^3$ or higher for CoNi, MnAl and MnGa while FeNi shows a
somewhat lowe... | 1404.7097v2 |
2014-04-30 | Importance of frequency-dependent grain boundary scattering in nanocrystalline silicon and silicon-germanium thermoelectrics | Nanocrystalline silicon and silicon-germanium alloys are promising
thermoelectric materials that have achieved substantially improved figure of
merits compared to their bulk counterparts. This enhancement is typically
attributed to a reduction in lattice thermal conductivity by phonon scattering
at grain boundaries. Ho... | 1404.7847v1 |
2014-02-25 | Liquid Phase 3D Printing for Quickly Manufacturing Metal Objects with Low Melting Point Alloy Ink | Conventional 3D printings are generally time-consuming and printable metal
inks are rather limited. From an alternative way, we proposed a liquid phase 3D
printing for quickly making metal objects. Through introducing metal alloys
whose melting point is slightly above room temperature as printing inks,
several represen... | 1405.0199v1 |
2014-05-06 | In my Wish List, an Automated Tool for Fail-Secure Design Analysis: an Alloy-Based Feasibility Draft | A system is said to be fail-secure, sometimes confused with fail-safe, if it
maintains its security requirements even in the event of some faults.
Fail-secure analyses are required by some validation schemes, such as some
Common Criteria or NATO certifications. However, it is an aspect of security
which as been overloo... | 1405.1115v1 |
2014-07-01 | Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloys | Within the same failure mode, iron has the lowest ideal tensile strength
among the transition metals crystallizing in the body-centered cubic structure.
Here, we demonstrate that this anomalously low strength of Fe originates partly
from magnetism and is reflected in unexpected alloying effects in dilute
Fe(\emph{M}) (... | 1407.0289v1 |
2014-07-22 | Emergence of localized plasticity and failure through shear banding during microcompression of a nanocrystalline alloy | Microcompression testing is used to probe the uniaxial stress-strain response
of a nanocrystalline alloy, with an emphasis on exploring how grain size and
grain boundary relaxation state impact the complete flow curve and failure
behavior. The yield strength, strain hardening, strain-to-failure, and failure
mode of nan... | 1407.5925v1 |
2014-07-22 | Lattice swelling and modulus change in a helium-implanted tungsten alloy: X-ray micro-diffraction, surface acoustic wave measurements, and multiscale modelling | Using X-ray micro-diffraction and surface acoustic wave spectroscopy, we
measure lattice swelling and elastic modulus changes in a W-1%Re alloy after
implantation with 3110 appm of helium. A fraction of a percent observed lattice
expansion gives rise to an order of magnitude larger reduction in the surface
acoustic wav... | 1407.6051v1 |
2014-08-06 | Synthesis, single crystal growth and properties of $Sr_5Pb_3ZnO_{12}$ | The novel $Sr_5Pb_3ZnO_{12}$ oxide was synthesized by the solid-state
reaction method. The crystal structure was studied by means of the powder x-ray
diffraction Rietveld method and was found to be similar to 3 other previously
known $Sr_5Pb_3MO_{12}$ compounds (M = Co, Ni, Cu). Crystals of several hundred
microns in s... | 1408.1241v1 |
2014-08-28 | Special quasirandom structure in heterovalent ionic systems | The use of a special quasirandom structure (SQS) is a rational and efficient
way to approximate random alloys. A wide variety of physical properties of
metallic and semiconductor random alloys have been successfully estimated by a
combination of an SQS and density functional theory (DFT) calculation. Here, we
investiga... | 1408.6875v1 |
2014-09-12 | Effect of quenching medium on short-range order in Fe-rich Fe-Cr alloys | Effect of a quenching medium (water, liquid nitrogen and block of brass) on a
short-range ordering in Fe(100-x)Cr(x) (x less than 19) alloys was studied with
the Moessbauer spectroscopy. The distribution of Cr atoms was expressed in
terms of the Cowley-Warren short-range order (SRO) parameters: alpha1 for the
first nei... | 1409.3684v1 |
2014-09-17 | Incommensurate modulations in stoichiometric Ni2MnGa ferromagnetic shape memory alloy: An overview | This article presents a brief overview of our recent work on the nature of
long period modulation in the premartensite and martensite phases of Ni2MnGa
ferromagnetic shape memory alloy using high resolution synchrotron x-ray powder
diffraction patterns. The commensurate structure model using the Pnnm space
group is una... | 1409.4902v1 |
2014-09-24 | Temperature dependence of irradiation hardening due to dislocation loops and precipitates in RPV steels and model alloys | A relative contribution to irradiation hardening caused by dislocation loops
and solute-rich precipitates is established for RPV steels of WWER-440 and
WWER-1000 reactors, based on TEM measurements and mechanical testing at reactor
operating temperature of 563 K. The pinning strength factors evaluated for
loops and pre... | 1409.6807v1 |
2014-10-07 | First-principles study of the lattice instabilities in Mn$_{2}$Ni{\it X} ({\it X}= Al, Ga, In, Sn) magnetic shape memory alloys | Using first-principles based Density Functional Theory (DFT), we have
investigated the structural instabilities in the austenite phases of
Mn$_{2}$Ni{\it X} ({\it X}= Al, Ga, In, Sn) magnetic shape memory alloys
(MSMA). A complete softening is observed in the acoustic TA$_{2}$ branches for
all the materials along [$\xi... | 1410.1688v1 |
2014-11-28 | Analysis of the spin Hall effect in CuIr alloys: Combined approach of density functional theory and Hartree-Fock approximation | We analyze the spin Hall effect in CuIr alloys in theory by the combined
approach of the density functional theory (DFT) and Hartree-Fock (HF)
approximation. The SHA is obtained to be negative without the local correlation
effects. After including the local correlation effects of the 5d orbitals of Ir
impurities, the S... | 1411.7733v1 |
2014-12-01 | All-optical magnetization switching in ferrimagnetic alloys: deterministic vs thermally activated dynamics | Using photo-emission electron microscopy with X-ray magnetic circular
dichroism as a contrast mechanism, new insights into the all-optical
magnetization switching (AOS) phenomenon in GdFe based rare-earth transition
metal ferrimagnetic alloys are provided. From a sequence of static images taken
after single linearly po... | 1412.0396v1 |
2015-01-07 | Effects of pressure on the magnetostructural and magnetocaloric properties of isostructurally alloyed (MnNiSi)1-x(FeCoGe)x | The isostructural alloying of two compounds with extremely different magnetic
and thermo-structural properties has resulted in a new system,
(MnNiSi)1-x(FeCoGe)x, that exhibits extraordinary magnetocaloric properties
with an acute sensitivity to applied hydrostatic pressure (P). Application of
hydrostatic pressure shif... | 1501.01659v1 |
2015-01-12 | Ab initio construction of magnetic phase diagrams in alloys: The case of Fe$_{1-x}$Mn$_x$Pt | A first-principles approach to the construction of concentration-temperature
magnetic phase diagrams of metallic alloys is presented. The method employs
self-consistent total energy calculations based on the coherent potential
approximation for partially ordered and noncollinear magnetic states and is
able to account f... | 1501.02794v2 |
2015-01-14 | Origin of the spin reorientation transitions in (Fe$_{1-x}$Co$_{x}$)$_{2}$B alloys | Low-temperature measurements of the magnetocrystalline anisotropy energy $K$
in (Fe$_{1-x}$Co$_{x}$)$_{2}$B alloys are reported, and the origin of this
anisotropy is elucidated using a first-principles electronic structure
analysis. The calculated concentration dependence $K(x)$ with a maximum near
$x=0.3$ and a minimu... | 1501.03483v2 |
2015-01-22 | Dynamical properties of ordered Fe-Pt alloys | The structure, magnetic properties, and lattice dynamics of ordered Fe-Pt
alloys with three stoichiometric compositions, Fe$_3$Pt, FePt and FePt$_3$,
have been investigated using the density functional theory. Additionally, the
existing experimental data have been complemented by new measurements of the Fe
projected ph... | 1501.05550v1 |
2015-02-04 | Is inner core seismic anisotropy a marker of plastic flow of cubic iron? | This paper investigates whether observations of seismic anisotropy are
compatible with a cubic structure of the inner core Fe alloy. We assume that
anisotropy is the result of plastic deformation within a large scale flow
induced by preferred growth at the inner core equator. Based on elastic moduli
from the literature... | 1502.01270v1 |
2015-02-17 | Strain intermittency in shape-memory alloys | We study experimentally the intermittent progress of the mechanically induced
martensitic transformation in a Cu-Al-Be single crystal through a full-field
measurement technique: the grid method. We utilize an in- house, specially
designed gravity-based device, wherein a system controlled by water pumps
applies a perfec... | 1502.06567v3 |
2015-02-23 | Surface Effects on the Mechanical Elongation of AuCu Nanowires: De-alloying and the Formation of Mixed Suspended Atomic Chains | We report here an atomistic study of the mechanical deformation of AuxCu(1-x)
atomic-size wires (NWs) by means of high resolution transmission electron
microscopy (HRTEM) experiments. Molecular dynamics simulations were also
carried out in order to obtain deeper insights on the dynamical properties of
stretched NWs. Th... | 1502.06647v1 |
2015-02-25 | Atomistic simulations of the structures of Pd-Pt bimetallic nanoparticles and nanowires | Bimetallic nanoalloys such as nanoparticles and nanowires are attracting
significant attention due to their vast potential applications such as in
catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being
widely recognized as catalysts and hydrogen sensors. Compared to unary systems,
alloys presen... | 1502.07372v1 |
2015-03-10 | Synthesis of large single-crystal hexagonal boron nitride grains on Cu-Ni alloy | Hexagonal boron nitride (h-BN) has attracted significant attention due to its
superior properties as well as its potential as an ideal dielectric layer for
graphene-based devices. The h-BN films obtained via chemical vapor deposition
in earlier reports are always polycrystalline with small grains due to high
nucleation... | 1503.02804v1 |
2015-03-12 | Characterizing the greater-than-bulk melting behaviour of Ga-Al nanoalloys | Phase diagrams are the most reliable way of predicting phase changes in a
system. In this work, we create the phase diagram of the Ga(20-x)Al(x)+
bimetallic cluster system, for which the monometallic clusters display
greater-than- bulk melting behaviour. Employing first-principles
Born-Oppenheimer molecular dynamics in... | 1503.03629v2 |
2015-03-24 | On the magnetism of sigma-Fe54Cr46 alloy: AC and DC susceptibility studies | Sigma-phase intermetallic compound of Fe54Cr46 was investigated using DC and
AC magnetic susceptibility techniques. A clear-cut evidence was found that the
sample orders magnetically at Tc=23.5 K and its ground magnetic state is
constituted by a spin glass. The temperature at which the zero-field cooled
magnetization h... | 1503.06991v1 |
2015-03-30 | Shear melting and high temperature embrittlement: theory and application to machining titanium | We describe a dynamical phase transition occurring within a shear band at
high temperature and under extremely high shear rates. With increasing
temperature, dislocation deformation and grain boundary sliding is supplanted
by amorphization in a highly localized nanoscale band, which allows massive
strain and fracture. ... | 1503.08662v1 |
2015-04-05 | Artificial fireball generation via an erosive discharge with tin alloy electrodes | We propose a method for generation of long-living autonomous fireball-like
objects via a pulse erosive discharge between tin alloy electrodes. The objects
are similar to the natural ball lightning in some properties, in particular,
they have high energy density and are capable to burn through thin metal foils.
The dyna... | 1504.01120v1 |
2015-04-11 | Injectable Spontaneous Generation of Tremendous Self-Fueled Liquid Metal Droplet Motors in a Moment | Micro motors that could run in liquid environment is very important for a
variety of practices such as serving as pipeline robot, soft machine, drug
delivery, or microfluidics system etc. However, fabrication of such tiny motors
is generally rather time and cost consumptive and has been a tough issue due to
involve too... | 1504.02851v1 |
2015-04-11 | Magnetic response of a disordered binary ferromagnetic alloy to an oscillating magnetic field | By means of Monte Carlo simulation with local spin update Metropolis
algorithm, we have elucidated non-equilibrium phase transition properties and
stationary-state treatment of a disordered binary ferromagnetic alloy of the
type $A_{p}B_{1-p}$ on a square lattice. After a detailed analysis, we have
found that the syste... | 1504.02874v1 |
2015-04-14 | Thermal boundary resistance at Si/Ge interfaces determined by approach-to-equilibrium molecular dynamics simulations | The thermal boundary resistance of Si/Ge interfaces as been determined using
approach-to-equilibrium molecular dynamics simulations. Assuming a reciprocal
linear dependence of the thermal boundary resistance, a length-independent bulk
thermal boundary resistance could be extracted from the calculation resulting
in a va... | 1504.03613v1 |
2015-04-22 | Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations | The structures and magnetic properties of the Co-Zr-B alloys near the Co5Zr
composition were studied using adaptive genetic algorithm and first-principles
calculations to guide further experimental effort on optimizing their magnetic
performances. Through extensive structural searches, we constructed the contour
maps o... | 1504.05829v1 |
2015-04-27 | Electronic stress tensor analysis of molecules in gas phase of CVD process for GeSbTe alloy | We analyze the electronic structure of molecules which may exist in gas phase
of chemical vapor deposition process for GeSbTe alloy using the electronic
stress tensor, with special focus on the chemical bonds between Ge, Sb and Te
atoms. We find that, from the viewpoint of the electronic stress tensor, they
have interm... | 1504.06910v1 |
2015-05-06 | Magnetoresistance control in granular Zn/1-x-y/Cd/x/Mn/y/GeAs/2/ nanocomposite ferromagnetic semiconductors | We present studies of structural, magnetic and electrical properties of
Zn/1-x-y/Cd/x/Mn/y/GeAs/2/ nanocomposite ferromagnetic semiconductor samples
with changeable chemical composition. The presence of MnAs clusters induces in
the studied alloy room temperature ferromagnetism with the Curie temperature,
TC, around 305... | 1505.01357v1 |
2015-06-08 | Influence of mass contrast in alloy phonon scattering | We have investigated the effect of mass contrast on alloy phonon scattering
in mass-substituted Lennard-Jones crystals. By calculating the mass-difference
phonon scattering rate using a modal analysis method based on molecular
dynamics, we have identified the applicability and limits of the widely-used
mass-difference ... | 1506.02365v1 |
2015-06-12 | Determination of the vibrational contribution to the entropy change at the martensitic transformation in Ni-Mn-Sn metamagnetic shape memory alloys: A combined approach of time-of-flight neutron spectroscopy and ab-initio calculations | The different contributions to the entropy change linked to the
austenite-martensitic transition in a Ni-Mn-Sn metamagnetic shape memory alloy
have been determined by combining different experimental techniques. The
vibrational contribution has been inferred from the vibrational density of
states of both the martensiti... | 1506.04100v2 |
2015-06-18 | Temperature dependent determination of electron heat capacity and electron-phonon factor for Fe$_{0.72}$Cr$_{0.18}$Ni$_{0.1}$ | A theoretical approach using ab initio calculations has been applied to study
the interaction of an ultra-short laser pulse with the metal alloy
Fe$_{0.72}$Cr$_{0.18}$Ni$_{0.1}$ (AISI 304). The electronic structure is
simulated by taking into account the chemical and magnetic disorder of the
alloy by the coherent poten... | 1506.05760v1 |
2015-06-24 | Direct writing of CoFe alloy nanostructures by focused electron beam induced deposition from a heteronuclear precursor | Recently, focused electron beam induced deposition has been employed to
prepare functional magnetic nanostructures with potential in nanomagnetic logic
and sensing applications by using homonuclear precursor gases like Fe(CO)5 or
Co2(CO)8. Here we show that an extension towards the fabrication of bi-metallic
compounds ... | 1506.07311v1 |
2015-06-29 | The band-gap of Tl-doped gallium nitride alloys | Structural and electronic properties of hypothetical zinc blende
Tl(x)Ga(1-x)N alloys have been investigated from first principles. The
structural relaxation, preformed within the LDA approach, leads to a linear
dependence of the lattice parameter a on the Tl content x. In turn, band
structures obtained by MBJLDA calcu... | 1506.08577v1 |
2015-07-10 | High-temperature stability and grain boundary complexion formation in a nanocrystalline Cu-Zr alloy | Nanocrystalline Cu-3 at.% Zr powders with ~20 nm average grain size were
created with mechanical alloying and their thermal stability was studied from
550-950 {\deg}C. Annealing drove Zr segregation to the grain boundaries, which
led to the formation of amorphous intergranular complexions at higher
temperatures. Grain ... | 1507.02944v2 |
2015-07-12 | Non-equilibrium behavior of the magnetization in the helimagnetic phases of the rare earth alloys R_{1-x}Y_{x} (R = Gd, Tb, Dy) | We have performed DC and AC magnetization measurements for the rare-earth
magnetic alloy systems Gd_{0.62}Y_{0.38}, Tb_{0.86}Y_{0.14}, and
Dy_{0.97}Y_{0.03}. These materials commonly exhibit a proper helical magnetic
structure, and ferromagnetic structure at lower temperatures.In all of these
materials, a difference be... | 1507.03202v3 |
2015-07-16 | Emerging frustration effects in ferromagnetic Ce_2[Pd_{1-x}Ag_x]_2In alloys | Magnetic and thermal properties of Ferromagnetic (FM)
Ce_{2.15}(Pd_{1-x}Ag_x)_{1.95}In_{0.9} alloys were studied in order to
determine the Quantum Critical Point (QCP) at T_C => 0. The increase of band
electrons produced by Pd/Ag substitution depresses T_C(x) from 4.1K down to
T_C(x=0.5)=1.1K, with a QCP extrapolated t... | 1507.04689v1 |
2015-07-21 | Unprecedentedly Wide Curie-Temperature Windows as Phase-Transition Design Platform for Tunable Magneto-Multifunctional Materials | A series of unprecedentedly wide Curie-temperature windows (CTWs) between 40
and 450 K are realized by employing the isostructural alloying principle for
the strongly coupled magnetostructural phase transitions in a single host
system. The CTWs provide a design platform for magneto-multifunctional
multiferroic alloys t... | 1507.05905v1 |
2015-07-23 | Electronic, magnetic and transport properties of Fe intercalated 2H-TaS$_2$ studied by means of the KKR-CPA method | The electronic, magnetic and transport properties of Fe intercalated
2H-TaS$_2$ have been investigated by means of the Korringa-Kohn-Rostoker (KKR)
method. The non-stoichiometry and disorder in the system has been accounted for
using the Coherent Potential Approximation (CPA) alloy theory. A pronounced
influence of dis... | 1507.06544v1 |
2015-07-24 | Analysis and modelling of a rotary forming process for cast aluminum alloy A356 | Spinning of a common aluminum automotive casting alloy A356 (Al-7Si-0.3 Mg)
at elevated temperatures has been investigated experimentally with a novel
industrial-scale apparatus. This has permitted the implementation of a fully
coupled thermomechanical finite element model aimed at quantifying the
processing history (s... | 1507.06938v1 |
2015-08-03 | Spin orbit coupling controlled spin pumping effect | Effective spin mixing conductance (ESMC) across the nonmagnetic metal
(NM)/ferromagnet interface, spin Hall conductivity (SHC) and spin diffusion
length (SDL) in the NM layer govern the functionality and performance of pure
spin current devices with spin pumping technique. We show that all three
parameters can be tuned... | 1508.00352v3 |
2015-07-31 | Elastic Properties of FeC and FeN Martensites | Single crystal elastic constants of bcc iron and bct FeC and FeN alloys,
martensites, have been evaluated by ab initio calculations based on the density
functional theory. The energy of a strained crystal has been computed using the
supercell method at several values of the strain intensity, and the stiffness
coefficie... | 1508.00521v1 |
2015-08-05 | Origin of giant magnetoresistance across the martensitic transformation for Ni44Cu2Mn43In11 alloy: Formation of phase fraction | We have studied the phase volume fraction related magnetoresistance (MR)
across the first order martensite transformation (MT) of Ni44Cu2Mn43In11 alloy.
Within the metastability of MT, an isothermal application of magnetic field
converts the martensite into austenite. The field induced austenite phase
fraction (fIA) at... | 1508.01085v1 |
2015-08-11 | Testing Predictions from Density Functional Theory at Finite Temperatures: $β_2$-Like Ground States in Co-Pt | We perform a critical assessment of the accuracy of DFT-based methods in
predicting stable phases within the Co-Pt binary alloy. Statistical mechanical
analysis applied to zero kelvin DFT predictions yields finite-temperature
results that can be directly compared with experimental measurements. The
predicted temperatur... | 1508.02737v1 |
2015-08-17 | The effect of hydrostatic pressure and uniaxial strain on the electronic structure of Pb$_{\text{1-x}}$Sn$_{\text{x}}$Te | The electronic structure of Pb$_{1-x}$Sn$_{x}$Te is studied by using the
relativistic Korringa-Kohn-Rostoker Green function method in the framework of
density functional theory. For all concentrations $x$, Pb$_{1-x}$Sn$_{x}$Te is
a direct semiconductor with a narrow band gap. In contrast to pure lead
telluride, tin tel... | 1508.04113v1 |
2015-09-28 | Femtosecond structural transformation of phase-change materials far from equilibrium monitored by coherent phonons | Multi-component chalcogenides, such as quasi-binary GeTe-Sb$_{2}$Te$_{3}$
alloys, are widely used in optical data storage media in the form of rewritable
optical discs. Ge$_{2}$Sb$_{2}$Te$_{5}$ (GST) in particular has proven to be
one of the best-performing materials, whose reliability allows more than
10$^{6}$ write-e... | 1509.08187v1 |
2015-09-29 | Laser-induced reversion of $δ^{'}$ precipitates in an Al-Li alloy: Study on temperature rise in pulsed laser atom probe | The influence of tuning the laser energy during the analyses on the resulting
microstructure in a specimen utilizing an ultra-fast laser assisted atom probe
was demonstrated by a case study of a binary Al-Li alloy. The decomposition
parameters, such as the size, number density, volume fraction and composition
of $\delt... | 1509.08785v1 |
2015-10-01 | Co-sputtered MoRe thin films for carbon nanotube growth-compatible superconducting coplanar resonators | Molybdenum rhenium alloy thin films can exhibit superconductivity up to
critical temperatures of $T_c=15\mathrm{K}$. At the same time, the films are
highly stable in the high-temperature methane / hydrogen atmosphere typically
required to grow single wall carbon nanotubes. We characterize molybdenum
rhenium alloy films... | 1510.00278v1 |
2015-10-10 | Atom probe microscopy investigation of Mg site occupancy within δ precipitates in an Al Mg Li alloy | The composition and site occupancy of Mg within ordered {\delta} precipitates
in a model Al Mg Li alloy have been characterized by atom probe microscopy and
first-principles simulations. The concentration in the precipitates is found to
be almost the same as that of the matrix, however, we show evidence that Mg
partiti... | 1510.02910v1 |
2015-10-10 | Microstructural evolution during ageing of Al-Cu-Li-x alloys | In this study atom probe tomography was used to investigate the
microstructure of AA2198 (Al-1.35Cu-3.55Li-0.29Mg-0.08Ag) over a range of
ageing conditions to examine the evolution of phases in the alloy, in
particular aiming to reveal the nucleation mechanism of the strengthening T1
phase, which has been under debate ... | 1510.02917v1 |
2015-10-27 | Unraveling the "Green Gap" problem: The role of random alloy fluctuations in InGaN/GaN light emitting diodes | White light emitting diodes based on III-nitride InGaN/GaN quantum wells
currently offer the highest overall efficiency for solid state lighting
applications. Although current phosphor-converted white LEDs have high
electricity-to-light conversion efficiencies, it has been recently pointed out
that the full potential o... | 1510.07831v1 |
2015-11-04 | Band engineering of ternary metal nitride system Ti1-x ZrxN for plasmonic applications | Chemical composition is the primary factor that determines the electronic
band structure and thus also influences the optical properties of plasmonic
ceramics including nitrides and oxides. In this work, the optical and plasmonic
properties of TiN, ZrN and their hypothetical intermediate alloys Ti1-xZrxN (x=
0, 0.25, 0... | 1511.01179v3 |
2015-11-17 | Microstructure, mechanical properties and corrosion of friction stir welded 6061 Aluminum Alloy | The microstructure, mechanical properties, and corrosion behavior of friction
stir welded (FSW) AA6061 aluminum alloys were investigated. Dynamic
recrystallized structures were observed and grain sizes of nugget zone (NZ),
thermomechanically-affected zone (TMAZ), heat-affected zone (HAZ), and base
material (BM) were di... | 1511.05507v1 |
2015-11-27 | Magnetic properties of Fe$_{1-x}$Ni$_x$ alloy from CPA+DMFT perspectives | We use a combination of the coherent potential approximation and dynamical
mean field theory to study magnetic properties of the Fe$_{1-x}$Ni$_x$ alloy
from a first principles. Calculated uniform magnetic susceptibilities have a
Curie-Weiss-like behavior and extracted effective temperatures are in agreement
with the ex... | 1511.08625v2 |
2015-11-27 | Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches | The formation energy of the interface between face-centered cubic (fcc) and
hexagonal close packed (hcp) structures is a key parameter in determining the
stacking fault energy (SFE) of fcc metals and alloys using thermodynamic
calculations. Often the contribution of the planar fault energy to the SFE has
the same order... | 1511.08634v1 |
2015-12-08 | Estimating the compressibility of osmium from recent measurements of Ir-Os alloys under high pressure | Several fcc- and hcp-structured Ir-Os alloys have been recently studied up to
30 GPa at room temperature by means of synchrotron-based X-ray powder
diffraction in diamond anvil cells. Using their bulk moduli -which increase
with increasing osmium content showing a deviation from linearity- and after
employing a thermod... | 1512.02417v1 |
2015-12-15 | Bismuth-content dependent of the polarized Raman spectra of the InPBi alloys | We have systematically investigated the optical properties of the InP1-xBix
ternary alloys with 0<x<2.46%, using high resolution polarized Raman scattering
measurement. Both InP-like and InBi-like optical vibration modes (LO) were
identified in all the samples, suggesting most of the Bi-atoms are incorporated
into the ... | 1512.04634v1 |
2015-12-30 | Multiple first order transitions and associated room temperature magneto-functionality in Ni2.048Mn1.312In0.64 | Present work reports on the observation of multiple magnetic transitions in a
Ni-excess ferromagnetic shape memory alloy with nominal composition
Ni$_{2.048}$Mn$_{1.312}$In$_{0.64}$. The magnetization data reveal two distinct
thermal hystereses associated with two different phase transitions at different
temperature re... | 1512.08909v1 |
2015-12-07 | Bulk moduli of PbS$_{x}$Se$_{1-x}$, PbS$_{x}$Te$_{1-x}$ and PbSe$_{x}$Te$_{1-x}$ from a thermodynamical model compared to generalized gradient approximation approach | Very recently, first-principle technique of full-potential linearized
augmented plane-wave method, by using for exchange-correlation potential the
generalized gradient approximation (GGA), was employed for the study of the
lead chalcogenide semiconductors' alloys PbS$_{x}$Se$_{1-x}$,
PbS$_{x}$Te$_{1-x}$ and PbSe$_{x}$T... | 1512.09373v1 |
2016-01-10 | Hydrogen Isotope Trapping in Al-Cu Binary Alloys | The trapping mechanisms for hydrogen isotopes in Al-X Cu (0.0 at.% < X < 3.5
at.%) alloys were investigated using thermal desorption spectroscopy (TDS),
electrical conductivity, and differential scanning calorimetry. Constant
heating rate TDS was used to determine microstructural trap energies and
occupancies. In addit... | 1601.02279v1 |
2016-01-14 | NH3 adsorption on PtM (Fe, Co, Ni) surfaces: cooperating effects of charge transfer, magnetic ordering and lattice strain | Adsorption of a molecule or group with an atom which is less electronegative
than oxygen (O) and directly interacting with the surface is very relevant to
development of PtM (M=3d-transition metal) catalysts with high activity. Here,
we present theoretical analysis of the adsorption of NH3 molecule (N being less
electr... | 1601.03490v1 |
2016-01-14 | Effect of co-existing crystal structures on magnetic properties of Ni_2Mn_(1+x)Sn_(1-x) magnetic shape memory alloy | The temperature dependent crystal structure analysis in martensitic phase of
Ni_2Mn_(1+x)Sn_(1-x) (x = 0.40 and 0.44) magnetic shape memory alloy is
performed using X-ray diffraction. The martensitic phase consists of 4-Layered
and 14-Layered orthorhombic structure. The phase fraction of 4-layered and
14-layered orthor... | 1601.03554v5 |
2016-01-29 | Stability of the $ω$ structure of transition elements | Properties of the $\omega$ structure are investigated for 27 transition
elements from the viewpoints of thermodynamical and mechanical stability based
on first-principles calculations. The thermodynamical stability of the $\omega$
structure is compared with those for the body-centered cubic (BCC),
face-centered cubic (... | 1601.07980v1 |
2016-02-04 | High-Throughput ab-initio Dilute Solute Diffusion Database | We demonstrate automated generation of diffusion databases from
high-throughput density functional theory (DFT) calculations. A total of more
than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host
lattices have been determined using multi-frequency diffusion models. We apply
a correction method for... | 1602.01725v1 |
2016-02-17 | Growth in multi-component alloys: Theoretical and numerical determination of phase concentrations | Understanding the role of solute diffusivities in equilibrium tie-line
selection during growth of a second phase in ternary and higher multicomponent
two phase alloys is an important problem due to the strong dependence of
mechanical properties on compositions. In this paper, we derive analytical
expressions for predic... | 1602.05341v2 |
2016-02-24 | Lattice Boltzmann simulations of 3D crystal growth: Numerical schemes for a phase-field model with anti-trapping current | A lattice-Boltzmann (LB) scheme, based on the Bhatnagar-Gross-Krook (BGK)
collision rules is developed for a phase-field model of alloy solidification in
order to simulate the growth of dendrites. The solidification of a binary alloy
is considered, taking into account diffusive transport of heat and solute, as
well as ... | 1602.07483v1 |
2016-02-24 | Local motifs in GeS$_2$-Ga$_2$S$_3$ glasses | The structure of (GeS$_2$)$_{0.75}$(Ga$_2$S$_3$)$_{0.25}$ and
(GeS$_2$)$_{0.83}$(Ga$_2$S$_3$)$_{0.17}$ glasses was investigated by Raman
scattering, high energy X-ray diffraction and extended X-ray absorption fine
structure (EXAFS) measurements at the Ga and Ge K-edges. The reverse Monte
Carlo simulation technique (RMC... | 1602.07606v2 |
2016-06-16 | Potential improvement for elastocaloric performances of shape memory alloys through comparing with natural rubber | The elastocaloric (eC) effects of natural rubber (NR) and shape memory alloys
(SMAs) are compared and potential improvement for eC performances of SMAs is
proposed. Both the plateau and hysteresis of stress-strain curve in NR and SMAs
are observed. They are attributed to the similar phase transformation:
strain-induced... | 1606.05319v1 |
2016-07-18 | Windows open for highly tunable magnetostructural phase transitions | An attempt was made to tailor the magnetostructural transitions (MSTs) over a
wide temperature range under the principle of isostructural alloying. A series
of wide Curie-temperature windows (CTWs) with a maximal width of 377 K between
69 and 446 K were established in the Mn1-yCoyNiGe1-xSix system. Throughout the
CTWs,... | 1607.05202v1 |
2016-07-22 | Mapping of Electronic Band Gap along the Axis of Single InAs/InSbxAs1-x Heterostructured Nanowire | We report the graded electronic band gap along the axis of individual
heterostructured WZ-ZB InAs/InSb0.12As0.88 nanowires. Resonance Raman imaging
has been exploited to map the axial variation in the second excitation gap
energy (E1) at the high symmetry point (L point) of the Brillouin zone. We
relate the origin of t... | 1607.06570v1 |
2016-07-25 | DNA-stabilized Ag-Au bimetallic clusters: The effects of alloying and embedding on optical properties | Global geometry optimization and time-dependent density functional theory
calculations have been used to study the structural evolution and optical
properties of (AgAu)n (n=2-6) nanoalloys both as individual clusters and as
clusters stabilized with the fragments of DNA of different size. We show that
alloying can be us... | 1607.07192v1 |
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