publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
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2016-07-28 | Simulated spatial and temporal dependence of chromium concentration in pure Fe and Fe-14%Cr under high dpa ion irradiation | In this work we develop an ab initio informed rate theory model to track the
spatial and temporal evolution of implanted ions (Cr+) in Fe and Fe-14%Cr
during high dose irradiation. We focus on the influence of the specimen
surface, the depth dependence of ion-induced damage, the damage rate, and the
consequences of ion... | 1607.08509v1 |
2016-08-10 | Prediction of tool-wear in turning of medical grade cobalt chromium molybdenum alloy (ASTM F75) using non-parametric Bayesian models | We present a novel approach to estimating the effect of control parameters on
tool wear rates and related changes in the three force components in turning of
medical grade Co-Cr-Mo (ASTM F75) alloy. Co-Cr-Mo is known to be a difficult to
cut material which, due to a combination of mechanical and physical properties,
is... | 1608.03091v1 |
2016-08-23 | First-principles study on segregation of ternary additions for MoSi2/Mo5Si3 interface | We investigate segregation behavior of additive elements M (= Ni, Cr) at the
C11b/D8m interface for MoSi2- Mo5Si3 alloys, based on first-principles
calculation. We first find energetically stable interface structure with
interface energy of 0.08 eV/A^2. Based on the stable interface, segregation
energy for additive ele... | 1608.06381v1 |
2016-09-08 | Thermal and magnetic phase transition properties of a binary alloy spherical nanoparticle: A Monte Carlo simulation study | We have used the Monte Carlo (MC) simulation method with Metropolis algorithm
to study the finite temperature phase transition properties of a binary alloy
spherical nanoparticle with radius $r$ of the type $A_{p}B_{1-p}$. The system
consists of two different species of magnetic components, namely, $A$ and $B$,
and the... | 1609.02317v1 |
2016-09-22 | Recovering 0 Kelvin Effective Hamiltonian Parameters from High-Temperature Disordered Phases | Effective Hamiltonians, when used in tandem with statistical mechanics
techniques, offer a rigorous connection between 0 Kelvin ab-initio predictions
and finite temperature experimental observations. For alloys, cluster expansion
Hamiltonians can coarse-grain out the complex, many-body electron problem of
density funct... | 1609.07175v1 |
2016-10-05 | Prediction of irradiation induced microstructures in the AgCu model alloy using a multiscale method coupling atomistic and phase field modelling | In this work, a multiscale approach based on phase field was developed to
simulate the microstructure's evolution under irradiation in binary systems,
from atomic to microstructural scale. For that purpose, an efficient numerical
scheme was developed. In the case of AgCu alloy under Krypton ions irradiation,
phenomenol... | 1610.01392v2 |
2016-10-06 | Frequency estimate for multicomponent crystalline compounds | Among crystal structures of N-component metal alloys, far fewer examples are
known with N>=4 than with N=2 or 3, in apparent contradiction to the
exponentially growing number of possible combinations of elements. Two effects
contribute to this shortfall. Since the N-component composition space resides
within a d-dimens... | 1610.02054v2 |
2016-10-22 | Ab initio prediction of stable nanotwin double layers and 4O structure in Ni$_{2}$MnGa | The ab initio electronic structure calculations of the Ni$_{2}$MnGa The alloy
indicate that the orthorhombic 4O structure exhibits the lowest energy compared
to all known martensitic structures. The 4O structure is formed by nanotwin
double layers, i.e., oppositely oriented nanotwins consisting of two (101)
lattice pla... | 1610.07083v3 |
2016-10-26 | Non-diffusive Lattice Thermal Transport in Si-Ge Alloy Nanowires | We present a calculation of the lattice thermal conductivity of Si-Ge
nanowires (NWs), based on solving the Boltzmann transport equation by the Monte
Carlo method of sampling the phonon mean free paths. We augment the previous
work with the full phonon dispersion and a partially diffuse momentum-dependent
specularity m... | 1610.08477v1 |
2016-10-27 | A rational use of BCA code MARLOWE for ballistic effects of ion beam irradiation in the ion mixing formalism: comparison to Molecular Dynamics | Understanding ballistic effects caused by ion beam irradiation, and linking
them with induced structure can be a key point for controlling and predicting
the microstructure of irradiated materials. For this purpose, we have
investigated ballistic effects from an ion mixing formalism point of view. The
displacement casc... | 1610.08659v1 |
2016-10-28 | Spin-Orbit Torque Efficiency in Compensated Ferrimagnetic Cobalt-Terbium Alloys | Despite the potential advantages of information storage in
antiferromagnetically coupled materials, it remains unclear whether one can
control the magnetic moment orientation efficiently because of the cancelled
magnetic moment. Here, we report spin-orbit torque induced magnetization
switching of ferrimagnetic Co1-xTbx... | 1610.09200v1 |
2016-11-15 | Topologically ordered magnesium-biopolymer hybrid composite structures | Magnesium and its alloys are intriguing as possible biodegradable
biomaterials due to their unique combination of biodegradability and high
specific mechanical properties. However, uncontrolled biodegradation of
magnesium during implantation remains a major challenge in spite of the use of
alloying and protective coati... | 1611.04923v1 |
2016-11-17 | Sub 100-ps dynamics of the anomalous Hall effect at THz frequencies | We report about the anomalous Hall effect in 4f 3d metallic alloys measured
using terahertz time-domain spectroscopy. The strength of the observed
terahertz spin-dependent transport phenomenon is in good agreement with
expectations based on electronic transport measurements. Employing this effect,
we succeeded to revea... | 1611.06251v1 |
2016-11-21 | On the miscibility gap of Cu-Ni system | The existence of the miscibility gap in the Cu-Ni system has been an issue in
both computational and experimental discussions for half a century [Chakrabarti
et al., Phase diagrams of binary nickel alloys, ASM, 1991]. Here we propose a
new miscibility gap in the Cu-Ni system measured in nano-layered thin films by
Secon... | 1611.07068v3 |
2016-11-22 | Robust Bain distortion in the premartensite phase of platinum substituted Ni2MnGa magnetic shape memory alloy | The premartensite phase of shape memory and magnetic shape memory alloys
(MSMAs) is believed to be a precursor state of the martensite phase with
preserved austenite phase symmetry. The thermodynamic stability of the
premartensite phase and its relation to the martensitic phase is still an
unresolved issue, even though... | 1611.07538v2 |
2017-01-03 | First-principles modeling of the Invar effect in Fe65Ni35 by the spin-wave method | Thermal lattice expansion of the Invar Fe65Ni35 alloy is investigated in
first-principles calculations using the spin-wave method, which is generalized
here for the ferromagnetic state with short range order. It is shown that
magnetic short-range order effects make substantial contribution to the
equilibrium lattice co... | 1701.00618v5 |
2017-01-13 | Control of surface induced phase separation in immiscible semiconductor alloy core-shell nanowires | Semiconductor nanowires have been shown to exhibit novel optoelectronic
properties with respect to bulk specimens made of the same material. However,
if a semiconductor alloy has a miscibility gap in its phase diagram, at
equilibrium it will phase separate, leading to deterioration of the
aforementioned properties. One... | 1701.03749v1 |
2017-01-24 | Grain boundary diffusion in severely deformed Al-based alloy | Grain boundary diffusion in severely deformed Al-based AA5024 alloy is
investigated. Different states are prepared by combination of equal channel
angular processing and heat treatments, with the radioisotope $^{57}$Co being
employed as a sensitive probe of a given grain boundary state. Its diffusion
rates near room te... | 1701.06694v1 |
2017-03-09 | Transport properties of iron at the Earth's core conditions: the effect of spin disorder | The electronic and thermal transport properties of the Earth's core are
crucial for many geophysical models such as the geodynamo model of the Earth's
magnetic field and of its reversals. Here we show, by considering bcc-iron and
iron-rich iron-silicon alloy as a representative of the Earth's core
composition and apply... | 1703.03205v3 |
2017-03-10 | Elastic stability and lattice distortion of refractory high entropy alloys | Refractory high entropy alloys containing elements from the Ti, V and Cr
columns of the periodic table form body centered cubic (BCC) structures.
Elements from the Ti column are noteworthy because they take the BCC structure
at high temperature but undergo a shear instability and transform to the
hexagonal (HCP) struct... | 1703.03727v1 |
2017-03-14 | Electronic structure and magnetic properties in $T_2\text{AlB}_2$ ($T$ = Fe, Mn, Cr, Co, and Ni) and their alloys | The electronic structure and intrinsic magnetic properties of
$\text{Fe}_2\text{AlB}_2$-related compounds and their alloys have been
investigated using density functional theory. For $\text{Fe}_2\text{AlB}_2$,
the crystallographic $a$ axis is the easiest axis, which agrees with
experiments. The magnetic ground state of... | 1703.04755v1 |
2017-03-15 | Uniform diamond coatings on WC-Co hard alloy cutting inserts deposited by a microwave plasma CVD | Polycrystalline diamond coatings have been grown on cemented carbide
substrates with different aspect ratios by a microwave plasma CVD in
methane-hydrogen gas mixtures. To protect the edges of the substrates from
non-uniform heating due to the plasma edge effect, a special plateholder with
pockets for group growth has ... | 1703.05211v1 |
2017-03-22 | Local electronic properties of the graphene-protected giant Rashba-split BiAg$_2$ surface | We report the preparation of the interface between graphene and the strong
Rashba-split BiAg$_2$ surface alloy and investigatigation of its structure as
well as the electronic properties by means of scanning tunneling
microscopy/spectroscopy and density functional theory calculations. Upon
evaluation of the quasipartic... | 1703.07721v1 |
2017-03-29 | 3$d$ - 4$d$ hybridization anomaly in Ni$_x$Pd$_{1-x}$ alloys at quantum critical point | $First-principles$ density functional theory computations of electronic
structure and local magnetic properties of the non-fluctuating ground state of
Ni$_x$Pd$_{1-x}$ alloy system around its quantum critical point $x_c = 0.026$
have been performed. The density of states at the Fermi energy and certain
other parameters... | 1703.09967v1 |
2017-07-04 | One step growth of GaN/SiO2 core/shell nanowire in vapor-liquid-solid route by chemical vapor deposition technique | GaN/SiO2 core/shell nanowires are grown by cobalt phthalocyanine catalyst
assisted vapor-liquid-solid route, in which Si wafer coated with a mixture of
gallium and indium is used as the source for Ga and Si and ammonia is used as
the precursor for nitrogen and hydrogen. Gallium in the presence of indium and
hydrogen, w... | 1707.00871v1 |
2017-07-14 | Theoretical Design of Solid Electrolytes with Superb Ionic Conductivity: Alloying Effect on Li+ Transportation in Cubic Li6PA5X Chalcogenides | It is of great importance to develop inorganic solid electrolytes with high
ionic conductivity, thus enabling solid state Li-ion batteries to address the
notorious safety issue about the current technology due to use of highly
flammable liquid organic electrolytes. On the basis of systematic first
principles modelling,... | 1707.04541v1 |
2017-07-20 | Microstructure-based fatigue life model of metallic alloys with bilinear Coffin-Manson behavior | A microstructure-based model is presented to predict the fatigue life of
polycrystalline metallic alloys which present a bilinear Coffin-Manson
relationship. The model is based in the determination of the maximum value of a
fatigue indicator parameter obtained from the plastic energy dissipated by
cycle in the microstr... | 1707.06605v2 |
2017-08-04 | Tunable Spin-Orbit Torques in Cu-Ta Binary Alloy Heterostructures | The spin Hall effect (SHE) is found to be strong in heavy transition metals
(HM), such as Ta and W, in their amorphous and/or high resistivity form. In
this work, we show that by employing a Cu-Ta binary alloy as buffer layer in an
amorphous Cu$_{100-x}$Ta$_{x}$-based magnetic heterostructure with
perpendicular magneti... | 1708.01356v1 |
2017-08-04 | Effect of stacking fault energy on nucleation limited plasticity in Cu-Al alloys | We study the effect of Stacking Fault Energy (SFE) on the deformation
behaviour of copper and copper-aluminium alloys using Molecular Dynamics (MD)
simulation. We find that both yield stress and the magnitude of stress drop at
yield decrease with increasing Al content. This "anomalous" softening behaviour
is explained ... | 1708.01378v1 |
2017-08-06 | On the limits of coercivity in permanent magnets | The maximum coercivity that can be achieved for a given hard magnetic alloy
is estimated by computing the energy barrier for the nucleation of a reversed
domain in an idealized microstructure without any structural defects and
without any soft magnetic secondary phases. For
Sm$_{1-z}$Zr$_z$(Fe$_{1-y}$Co$_y$)$_{12-x}$Ti... | 1708.01880v1 |
2017-08-21 | Properties of $(TiZrNbCu)_{1-x}$$Ni_{x}$ Metallic Glasses | Recent studies (J. Alloys Compd. 695 (2017) 2661) of the electronic structure
and properties of $(TiZrNbCu)_{1-x}$$Ni_{x}$ (x$\leq$0.25) amorphous high
entropy alloys (a-HEA) have been extended to x=0.5 in order to compare
behaviours of a-HEA and conventional Ni-base metallic glasses (MG). The
amorphous state of all sa... | 1708.06171v2 |
2017-08-22 | Superconducting MoSi nanowires | We have fabricated disordered superconducting nanowires of molybdenium
silicide. A molybdenium nanowire is first deposited on top of silicon, and the
alloy is formed by rapid thermal annealing. The method allows tuning of the
crystal growth to optimise, e.g., the resistivity of the alloy for potential
applications in q... | 1708.06629v2 |
2017-08-29 | Electron-phonon coupling mechanisms for hydrogen-rich metals at high pressure | The mechanisms for strong electron-phonon coupling predicted for
hydrogen-rich alloys with high superconducting critical temperature ($T_c$) are
examined within the Migdal-Eliashberg theory. Analysis of the functional
derivative of $T_c$ with respect to the electron-phonon spectral function shows
that at low pressures,... | 1708.08870v2 |
2017-08-31 | Overcoming the time limitation in Molecular Dynamics simulation of crystal nucleation: a persistent-embryo approach | The crystal nucleation from liquid in most cases is too rare to be accessed
within the limited timescales of the conventional molecular dynamics (MD)
simulation. Here, we developed a "persistent embryo" method to facilitate
crystal nucleation in MD simulations by preventing small crystal embryos from
melting using exte... | 1709.00085v2 |
2017-09-12 | On atomic structure of Guinier-Preston Zone in Mg-Zn-Gd alloy | The atomic structure of Guinier-Preston (G.P.) zone in an Mg-Zn-Gd alloy has
been determined by combining atomic resolution high angle annular dark field
(HAADF) scanning transmission electron microscopy (STEM) and first-principles
calculation. The G.P. Zone consists of three atomic layers paralleling to
(0001) plane o... | 1709.03769v1 |
2017-09-25 | Ballistic transport of long wavelength phonons and thermal conductivity accumulation in nanograined silicon-germanium alloys | Computationally efficient modeling of the thermal conductivity of materials
is crucial to thorough experimental planning and theoretical understanding of
thermal properties. We present a modeling approach in this work that utilizes
frequency-dependent effective medium to calculate lattice thermal conductivity
of nanost... | 1709.08688v1 |
2017-11-03 | Thermal conductivity of rare-earth scandates in comparison to other oxidic substrate crystals | High-temperature thermal properties of three neighboring rare-earth scandates
DyScO$_3$, TbScO$_3$ and GdScO$_3$ were compared to
La$_{0.29}$Sr$_{0.71}$Al$_{0.65}$Ta$_{0.35}$O$_3$ (LSAT) and sapphire. To
calculate thermal conductivity, heat capacity and thermal diffusivity were
measured by differential scanning calorim... | 1711.01078v1 |
2017-11-07 | Dynamical, structural and chemical heterogeneities in a binary metallic glass-forming liquid | As approaching the glass transition, particle motion in liquids becomes
highly heterogeneous and regions with virtually no mobility coexist with
liquid-like domains. This complex dynamics is believed to be responsible for
different phenomena including non-exponential relaxation and the breakdown of
Stokes-Einstein rela... | 1711.02298v1 |
2017-11-08 | Magnetization measurements on as prepared and annealed Fe3-xMnxSi alloys | The magnetic properties of the alloy system Fe3-xMnxSi have been studied by
measuring magnetization for samples with x = 0, 0.1, 0.25, 0.5, and by thermal
scanning techniques for samples with x = 0, 0.1. The results reveal that the
system is ferromagnetic in this composition range. Zero field cooling and field
cooling ... | 1711.03052v1 |
2017-11-15 | Solubility in Zr-Nb alloys from first-principles | The thermodynamic properties of the Zr-Nb alloy are investigated at
temperatures below 890 K with ab initio calculations. The solution energies of
the bcc Nb-rich and hcp Zr-rich solid solutions obtained within the framework
of density functional theory are in good agreement with experimental data,
although insufficien... | 1711.05478v1 |
2017-11-16 | Homogenization in magnetic-shape-memory polymer composites | Magnetic-shape-memory materials (e.g. specific NiMnGa alloys) react with a
large change of shape to the presence of an external magnetic field. As an
alternative for the difficult to manifacture single crystal of these alloys we
study composite materials in which small magnetic-shape-memory particles are
embedded in a ... | 1711.06098v1 |
2017-11-27 | Nucleation of stoichiometric compounds from liquid: the role of the kinetic factor | While the role of the free energy barrier during nucleation is a text-book
subject the importance of the kinetic factor is frequently underestimated. We
obtained both quantities from molecular dynamics (MD) simulations for the pure
Ni and B2 phases in the Ni50Al50 and Cu50Zr50 alloys. The free-energy barrier
was found ... | 1711.09806v1 |
2017-12-04 | In-situ formation of SiGe alloy by electron beam evaporation and the effect of post deposition annealing on the energy band gap | We report the synthesis of polycrystalline (poly)-SiGe alloy thin films
through solid state reaction of Si/Ge multilayer thin films on Si and glass
substrates at low temperature of 500 {\deg}C. The pristine thin film was
deposited using electron beam evaporation with optimized in-situ substrate
heating. Our results sho... | 1712.01036v1 |
2018-01-01 | Efficient Switching of 3-Terminal Magnetic Tunnel Junctions by the Giant Spin Hall Effect of $\rm{Pt}_{85}\rm{Hf}_{15}$ Alloy | Recent research has indicated that introducing impurities that increase the
resistivity of Pt can enhance the efficiency of the spin Hall torque it
generates. Here we directly demonstrate the usefulness of this strategy by
fabricating prototype 3-terminal in-plane-magnetized magnetic tunnel junctions
that utilize the s... | 1801.00411v1 |
2018-01-04 | The surface-tension-driven Benard conventions and unique sub-grain cellular microstructures in 316L steel selective laser melting | The unique sub-grain patterns have been found in some particular alloys
(316L, Al-Si, Co-Cr-Mo) selective laser melting (SLM), the submicron-scale
cellular, elongated cellular or even band structures are always coexisting
inside one single macro-solidified grain. Furthermore, the cellular structures
are symmetrical wit... | 1801.01408v1 |
2018-01-25 | Convex Integration Arising in the Modelling of Shape-Memory Alloys: Some Remarks on Rigidity, Flexibility and Some Numerical Implementations | We study convex integration solutions in the context of the modelling of
shape-memory alloys. The purpose of the article is two-fold, treating both
rigidity and flexibility properties: Firstly, we relate the maximal regularity
of convex integration solutions to the presence of lower bounds in variational
models with su... | 1801.08503v1 |
2018-03-07 | Saturation and negative temperature coefficient of electrical resistivity in liquid iron-sulfur alloys at high densities from first principles calculations | We report results on electronic transport properties of liquid Fe-S alloys at
conditions of planetary cores, computed by first-principle techniques in the
Kubo-Greenwood formalism. We describe a combined effect of resistivity
saturation due to temperature, compression, and chemistry by comparing the
electron mean free ... | 1803.02649v1 |
2018-03-27 | Epitaxial growth of highly strained antimonene on Ag (111) | The synthesis of antimonene, which is a promising group-V 2D material for
both fundamental studies and technological applications, remains highly
challenging. Thus far, it has been synthesized only by exfoliation or growth on
a few substrates. In this study, we show that thin layers of antimonene can be
grown on Ag (11... | 1803.09865v1 |
2018-03-27 | Optical properties of BAlN and BGaN for applications in latticematched UV optical structures | The optical properties of BAlN and BGaN ternary alloys are investigated using
first-principle calculation. Hybrid density functional theory is applied to
determine the refractive indices of different alloys. A peculiar non-linear
behavior of the static refractive index as a function of boron composition is
found. The r... | 1803.10011v3 |
2018-04-25 | Influence of kinetic effects on terminal solid solubility of hydrogen in zirconium alloys | The integrity of irradiated zirconium based nuclear fuel cladding is related
to the precipitation of hydrides which is closely connected with the solubility
of hydrogen. A review on the development of measurement technologies is given
and the resulting terminal solid solubilities are reflected with respect to the
estab... | 1805.00529v2 |
2018-05-03 | Synchrotron X-ray tomography investigation of 3D morphology of intermetallic phases and pores and their effect on the mechanical properties of cast Al-Cu alloys | The influence of Fe content on the three-dimensional (3D) morphology of
Fe-rich intermetallic phases (Fe phases), Al2Cu, and pores and mechanical
properties of cast Al-5.0Cu-0.6Mn alloys with 0.5 and 1.0 wt. % Fe are
characterized using synchrotron X-ray tomography and a tensile test. The
results show that both Fe phas... | 1805.01100v1 |
2018-05-14 | Complete long-term corrosion protection with chemical vapor deposited graphene | Despite the numerous reports on the topic, examples of chemical vapor
deposited (CVD) graphene-based anticorrosive coatings able to provide long-term
protection (i.e., several months) of metals are still unavailable. Here, we
finally present a polymer-graphene hybrid coating, comprising two single layers
of CVD graphen... | 1805.05102v1 |
2018-05-24 | Interface characteristics in an α+β titanium alloy | The alpha/beta interface in Ti-6Al-2Sn-4Zr-6Mo (Ti-6246) is investigated via
centre of symmetry analysis, both as-grown and after 10% cold work.
Semi-coherent interface steps are observed at a spacing of 4.5 +/-1.13 atoms in
the as-grown condition, in good agreement with theory prediction (4.37 atoms).
Lattice accommod... | 1805.09882v4 |
2018-05-25 | Calculating the transport properties of magnetic materials from first-principles including thermal and alloy disorder, non-collinearity and spin-orbit coupling | A density functional theory based two-terminal scattering formalism that
includes spin-orbit coupling and spin non-collinearity is described. An
implementation using tight-binding muffin-tin orbitals combined with extensive
use of sparse matrix techniques allows a wide variety of inhomogeneous
structures to be flexibly... | 1805.10062v1 |
2018-05-25 | High throughput evaluation of the effect of Mg concentration on natural ageing of Al-Cu-Li-(Mg) alloys | The effect of Mg content on the natural ageing of Al-Cu-Li-(Mg) alloys has
been investigated on a compositionally graded material made by linear friction
welding, allowing to probe Mg contents between 0 and 0.4 at.%. High throughput
time-and space-resolved characterization of natural ageing kinetics has been
achieved u... | 1805.10215v1 |
2018-06-27 | Dynamic interface formation in magnetic thin film heterostructures | Magnetic thin film heterostructures have been widely studied for fundamental
interests in the emergence of novel phenomena accompanied by the
heterointerface formation as well as their promising practical potential.
Combining x-ray magnetic circular dichroism with scanning tunneling microscopy,
we show for Mn/Fe thin f... | 1806.10543v1 |
2018-09-13 | Important descriptors and descriptor groups of Curie temperatures of rare-earth transition-metal binary alloys | We analyze Curie temperatures of rare-earth transition metal binary alloys
with machine learning method. In order to select important descriptors and
descriptor groups, we introduce newly developed subgroup relevance analysis and
adopt the hierarchical clustering in the representation. We execute the
exhaustive search ... | 1809.04750v2 |
2018-09-13 | Quantitative phase field modeling of solute trapping and continuous growth kinetics in rapid solidification | Solute trapping is an important phenomenon in rapid solidification of alloys,
for which the continuous growth model (CGM) is a popular sharp interface
theory. Using matched asymptotic analysis, we show how to quantitatively map
the sharp interface behavior of a binary alloy phase field model onto the CGM
kinetics of Az... | 1809.05148v1 |
2018-09-17 | Tetragonal CuMnAs alloy: role of defects | The antiferromagnetic (AFM) CuMnAs alloy with tetragonal structure is a
promising material for the AFM spintronics. The resistivity measurements
indicate the presence of defects about whose types and concentrations is more
speculated as known. We confirmed vacancies on Mn or Cu sublattices and
Mn$_{\rm Cu}$ and Cu$_{\r... | 1809.06239v1 |
2018-09-15 | Interfacial polyconvex energy-enhanced evolutionary model for shape memory alloys | A sharp-interface model describing static equilibrium configurations of shape
mory alloys by means of interfacial polyconvex energy density introduced by
\v{S}ilhav\'y in 2010 and extended to a quasistatic situation by Kn\"upfer and
Kru\v{z}\'ik in 2016 is computationally tested. Elastic properties of variants
of marte... | 1809.06698v2 |
2018-09-21 | Critical Analysis of an FeP Empirical Potential Employed to Study Fracture of Metallic Glasses | An empirical potential that has been widely used to perform molecular
dynamics studies on the fracture behavior of FeP metallic glasses is shown to
exhibit spinodal decomposition in the composition range commonly studied. The
phosphorous segregation induces a transition from ductility to brittleness.
During brittle fra... | 1809.08173v1 |
2018-09-24 | An atomistic investigation of the interaction of dislocations with Guinier-Preston zones in Al-Cu alloys | The interaction between edge dislocations and Guinier-Preston zones in an
Al-Cu alloy was analyzed by means of atomistic simulations. The different
thermodynamic functions that determine the features of these obstacles for the
dislocation glide were computed using molecular statics, molecular dynamics and
the nudged el... | 1809.09022v1 |
2018-09-24 | Machine-learned multi-system surrogate models for materials prediction | Surrogate machine-learning models are transforming computational materials
science by predicting properties of materials with the accuracy of ab initio
methods at a fraction of the computational cost. We demonstrate surrogate
models that simultaneously interpolate energies of different materials on a
dataset of 10 bina... | 1809.09203v2 |
2018-09-27 | Influence of KCl and HCl on a Laser Clad FeCrAl Alloy: In-Situ SEM and Controlled Environment High Temperature Corrosion | Increasing pressure on the power industry to reduce carbon emissions has led
to increased research into the use of biomass feedstocks. This work
investigates the effects of HCl and KCl, key species influencing biomass boiler
corrosion, on a laser clad coating of the FeCrAl alloy Kanthal APMT. In-Situ
SEM exposure of th... | 1809.10472v1 |
2018-09-27 | $\mathrm{Fe}_{1-x}\mathrm{Ni}_x$ Alloy Nanoparticles Encapsulated inside Carbon Nanotubes: Controlled Synthesis, Structure and Magnetic Properties | In the present work, different synthesis procedures have been demonstrated to
fill carbon nanotubes (CNTs) with $\mathrm{Fe}_{1-x}\mathrm{Ni}_x$ alloy
nanoparticles (x = 0.33, 0.5). CNTs act as templates for the encapsulation of
magnetic nanoparticles, and provide a protective shield against oxidation as
well as preven... | 1809.10500v1 |
2018-09-27 | Kinetic Pathways of Phase Decomposition Using Steepest-Entropy-Ascent Quantum Thermodynamics Modeling. Part II: Phase Separation and Ordering | The kinetics of ordering and concurrent ordering and clustering is analyzed
with an equation of motion initially developed to account for dissipative
processes in quantum systems. A simplified energy eigenstructure, or
pseudo-eigenstructure, is constructed from a static concentration wave method
to describe the configu... | 1809.10633v1 |
2018-11-13 | X-ray magnetic linear dichroism as a probe for non-collinear magnetic state in ferrimagnetic single layer exchange bias systems | Ferrimagnetic alloys are extensively studied for their unique magnetic
properties leading to possible applications in perpendicular magnetic
recording, due to their deterministic ultrafast switching and heat assisted
magnetic recording capabilities. On a prototype ferrimagnetic alloy we
demonstrate fascinating properti... | 1811.05362v1 |
2018-11-16 | Ensemble versus Local Restructuring of Core-shell Nickel-Cobalt Nanoparticles upon Oxidation and Reduction Cycles | Bimetallic nanoparticles are widely studied, for example in catalysis.
However, possible restructuring in the environment of use, such as segregation
or alloying, may occur. Taken individually, state-of-the-art analytical tools
fail to give an overall picture of these transformations. This study combines
an ensemble an... | 1811.06900v1 |
2018-11-19 | Pulsed thermal deposition of binary and ternary transition metal dichalcogenide monolayers and heterostructures | Application of transition metal dichalcogenides (TMDC) in photonic,
optoelectronic or valleytronic devices requires the growth of continuous
monolayers, heterostructures and alloys of different materials in a single
process. We present a facile pulsed thermal deposition method which provides
precise control over layer ... | 1811.07663v2 |
2018-11-26 | Local order in binary Ge-Te glasses - an experimental study | The structure of $\mathrm{Ge}_x\mathrm{Te}_{100-x}$ (x = 14.5, 18.7, 23.6)
glasses prepared by twin roller quenching technique was investigated by neutron
diffraction, X-ray diffraction and Ge-K-edge X-ray absorption spectroscopy
measurements. Large scale structural models were obtained for each composition
by fitting ... | 1811.10341v1 |
2019-11-05 | Yield-stress anomaly in equiatomic ZrNbTiVHf high-entropy alloys | We have carried out plastic deformation experiments on single-phase samples
of the body centered ZrNbTiVHf high-entropy alloy between room temperature and
1150 K. The experiments were carried out on polycrystalline samples with two
different grain sizes, in compression at a true constant strain rate of 10-4
1/s. Increm... | 1911.01887v1 |
2019-11-06 | Thermally activated diffusion and lattice relaxation in (Si)GeSn materials | Germanium-Tin (GeSn) alloys have emerged as a promising material for future
optoelectronics, energy harvesting and nanoelectronics owing to their direct
bandgap and compatibility with existing Si-based electronics. Yet, their
metastability poses significant challenges calling for in-depth investigations
of their therma... | 1911.02334v1 |
2019-11-19 | Magneto-structural correlations in a systematically disordered B2 lattice | Ferromagnetism in certain B2 ordered alloys such as Fe$_{60}$Al$_{40}$ can be
switched on, and tuned, via antisite disordering of the atomic arrangement. The
disordering is accompanied by a $\sim$1 % increase in the lattice parameter.
Here we performed a systematic disordering of B2 Fe$_{60}$Al$_{40}$ thin films,
and o... | 1911.08404v1 |
2019-11-22 | Proximity effect in [Nb(1.5nm)/Fe(x)]$_{10}$/Nb(50nm) superconducting/ferromagnet heterostructures | We have investigated the structural, magnetic and superconducting properties
of [Nb(1.5nm)/Fe(x)]$_{10}$ superlattices deposited on a thick Nb(50nm) layer.
Our investigation showed that the Nb(50nm) layer grows epitaxially at
800$^\circ$C on Al$_2$O$_3$(1$\bar{1}$02) substrate. Samples grown at this
condition posses a ... | 1911.10168v2 |
2019-11-24 | Rapid one-step synthesis and compaction of high-performance n-type Mg3Sb2 thermoelectrics | n-type Mg3Sb2-based compounds are emerging as a promising class of low-cost
thermoelectric materials due to their extraordinary performance at low and
intermediate temperatures. However, so far high thermoelectric performance has
merely been reported in n-type Mg3Sb2-Mg3Bi2 alloys with a large amount of Bi.
Moreover, c... | 1911.10549v1 |
2020-01-08 | Magnetic correlations in the disordered ferromagnetic alloy Ni-V revealed with small angle neutron scattering | We present small angle neutron scattering (SANS) data collected on
polycrystalline Ni$_{1-x}$V$_x$ samples with $x\geq0.10$ with confirmed random
atomic distribution. We aim to determine the relevant length scales of magnetic
correlations in ferromagnetic samples with low critical temperatures $T_c$ that
show signs of ... | 2001.02706v1 |
2020-01-13 | Finite strain constitutive modeling for shape memory alloys considering transformation-induced plasticity and two-way shape memory effect | This work presents a three-dimensional constitutive model for shape memory
alloys considering the TRansformation-Induced Plasticity (TRIP) as well as the
Two-Way Shape Memory Effect (TWSME) through a large deformation framework. The
presented logarithmic strain based model is able to capture the large strains
and rotat... | 2001.04551v1 |
2020-01-14 | Superconducting properties of high-entropy-alloy tellurides M-Te (M: Ag, In, Cd, Sn, Sb, Pb, Bi) with a NaCl-type structure | High-entropy-alloy-type tellurides M-Te, which contain five different metals
of M = Ag, In, Cd, Sn, Sb, Pb, and Bi, were synthesized using high pressure
synthesis. Structural characterization revealed that all the obtained samples
have a cubic NaCl-type structure. Six samples, namely AgCdSnSbPbTe5,
AgInSnSbPbTe5, AgCdI... | 2001.04640v1 |
2020-01-15 | Anisotropic behavior of TiB2 nanoparticles reinforced 2024Al composites rolling sheet | The in-plane anisotropy (IPA) of mechanical properties existed in plate
products is often undesired since it limits the industrial application and
increases the difficulty of material processing. It is thus one of the
important factors which requires strict control during the manufacture of
high-performance aluminum al... | 2001.05144v1 |
2020-01-17 | Dissociated dislocation-mediated carbon transport and diffusion in austenitic iron | Dislocation-solute interaction plays fundamental roles in mechanical
properties of alloys. Here, we disclose the essential features of
dislocation-carbon interaction in austenitic Fe at the atomistic scale. We show
that passage of a Shockley partial dislocation in face-centered cubic iron is
able to move carbon atoms o... | 2001.06196v1 |
2020-01-18 | Microscopic aspects of artificial ageing in Al-Mg-Si alloys | Al-Mg-Si alloys with total solute contents ranging from 0.8 to 1.4 wt.% were
solutionised, quenched and then artificially aged (AA) at 180 {\deg}C, after
which positron annihilation lifetime spectroscopy was applied to obtain
information about precipitation and vacancy evolution during preceding ageing.
Hardness and el... | 2001.06566v1 |
2020-01-23 | Synthesis of RE123 high-Tc superconductors with a high-entropy-alloy-type RE site | We have synthesized high-entropy-alloy-type (HEA-type) RE123 superconductors
Y0.28Nd0.16Sm0.18Eu0.18Gd0.20Ba2Cu3O7-d and
Y0.18La0.24Nd0.14Sm0.14Eu0.15Gd0.15Ba2Cu3O7-d with a superconducting transition
temperature (Tc) exceeding 90 K. From comparison between HEA-type and
conventional RE123 samples, we found that the mix... | 2001.08365v1 |
2021-07-01 | Evidence for Higher order topology in Bi and Bi$_{0.92}$Sb$_{0.08}$ | Higher order topological insulators (HOTIs) are a new class of topological
materials which host protected states at the corners or hinges of a crystal.
HOTIs provide an intriguing alternative platform for helical and chiral edge
states and Majorana modes, but there are very few known materials in this
class. Recent stu... | 2107.00698v4 |
2021-07-13 | Glassy nature of Ce65Al25Co10 alloy: A metallic glass | In the present investigation the glass forming ability of Ce65Al25Co10
metallic glass has been reported. It was successfully synthesised using melt
spinning techniques. The existence of amorphous phase in Ce65Al25Co10 alloy
have been proved using X-ray diffraction (XRD) and transmission electron
microscopy (TEM) measur... | 2107.05809v2 |
2021-07-29 | Synergetic enhancement of power factor and suppression of lattice thermal conductivity via electronic structure modification and nanostructuring on Ni and B co-doped p-type Si-Ge alloy | For simultaneously achieving the high-power factor and low lattice thermal
conductivity of Si-Ge based thermoelectric materials, we employed, in this
study, constructively modifying the electronic structure near the chemical
potential and nano-structuring by low temperature and high-pressure sintering
on nano-crystalli... | 2107.13778v1 |
2017-04-22 | Evolution of texture and microstructure during accumulative roll bonding of aluminum AA5086 alloy | In the present investigation, a strongly bonded strip of an
aluminium-magnesium based alloy AA5086 is successfully produced through
accumulative roll bonding (ARB). A maximum of up to eight passes has been used
for the purpose. Microstructural characterization using electron backscatter
diffraction (EBSD) technique ind... | 1704.06732v1 |
2017-04-27 | High efficiency deep-UV emission at 219 nm from ultrathin MBE GaN/AlN quantum heterostructures | Deep ultraviolet (UV) optical emission below 250 nm (~5 eV) in semiconductors
is traditionally obtained from high aluminum containing AlGaN alloy quantum
wells. It is shown here that high-quality epitaxial ultrathin binary GaN
quantum disks embedded in an AlN matrix can produce efficient optical emission
in the 219-235... | 1704.08737v1 |
2017-05-03 | First principles study of bimetallic Ni$_{13-n}$Ag$_n$ nano-clusters ($n =$ 0$-$13) : Structural, mixing, electronic and magnetic properties | Using spin polarized density functional theory (DFT) based calculations,
combined with ab-initio molecular dynamics simulation, we carry out a
systematic investigation of the bimetallic Ni$_{13-n}$Ag$_n$ nano clusters, for
all compositions. This includes prediction of the geometry, mixing behavior,
and electronic prope... | 1705.01470v1 |
2017-05-09 | Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultra-low thermal conductivity | A detailed understanding of the relation between microscopic structure and
phonon propagation at the nan oscale is essential to design materials with
desired phononic and thermal properties.Here we uncover a new mechanism of
phonon interaction in surface oxidized membranes, i.e., native oxide layers
interact with phono... | 1705.03143v1 |
2017-05-11 | Oxygen - Dislocation interaction in zirconium from first principles | Plasticity in zirconium alloys is mainly controlled by the interaction of 1/3
1210 screw dislocations with oxygen atoms in interstitial octahedral sites of
the hexagonal close-packed lattice. This process is studied here using ab
initio calculations based on the density functional theory. The atomic
simulations show th... | 1705.04075v1 |
2017-05-18 | On the primary spacing and microsegregation of cellular dendrites in laser deposited Ni-Nb alloys | In this study, an alloy phase-field model is used to simulate solidification
microstructures at different locations within a solidified molten pool. The
temperature gradient $G$ and the solidification velocity $V$ are obtained from
a macroscopic heat transfer finite element simulation and provided as input to
the phase... | 1705.06669v2 |
2018-07-25 | Role of interfaces in the biased composition of TbFe(Co) thin films | Ferrimagnetic TbFe or TbFeCo amorphous alloy thin films have been grown by
co-evaporation in ultra-high vacuum. They exhibit an out-of-plane magnetic
anisotropy up to their Curie temperature with a nucleation and propagation
reversal mechanism suitable for current induced domain wall motion. Rutherford
back scattering ... | 1807.09570v1 |
2018-07-25 | Correlated electronic structure with uncorrelated disorder | We introduce a computational scheme for calculating the electronic structure
of random alloys that includes electronic correlations within the framework of
the combined density functional and dynamical mean-field theory. By making use
of the particularly simple parameterization of the electron Green's function
within t... | 1807.09582v2 |
2018-07-25 | Dislocation-Solute Cluster Interaction in Al-Mg Binary Alloys | The close-range interaction of dislocations and solute clusters in the Al-Mg
binary system is studied by means of atomistic simulations. We evaluate the
binding energy of dislocations to the thermodynamically stable solute
atmospheres that form around their cores, at various temperatures and average
solid solution conc... | 1807.09888v1 |
2018-07-27 | Current developments of nanoscale insight into corrosion protection by passive oxide films | Oxide passive films are a key for the durability of metals and alloys
components as well as a central issue in corrosion science and engineering.
Herein, we discuss current developments of the nanometer and sub-nanometer
scale knowledge of the barrier properties and adsorption properties of passive
oxide films brought ... | 1807.10689v2 |
2018-10-08 | Creation of oxide coating on Al 1050 alloy | Plasma electrolytic oxidation (PEO) is a surface processing for oxide
coatings formation with advanced properties. Mostly, PEO is performed in an
aqueous solution electrolyte which limits the dimension of treated parts due to
the system heating up. Therefore, treatment of large surfaces cannot be applied
in aqueous ele... | 1810.03300v1 |
2018-10-02 | Machine learning clustering technique applied to powder X-ray diffraction patterns to distinguish alloy substitutions | We applied the clustering technique using DTW (dynamic time wrapping)
analysis to XRD (X-ray diffraction) spectrum patterns in order to identify the
microscopic structures of substituents introduced in the main phase of magnetic
alloys. The clustering is found to perform well to identify the concentrations
of the subst... | 1810.03972v2 |
2018-10-12 | Controlling solid-liquid interfacial energy anisotropy through the isotropic liquid | Although the anisotropy of the solid-liquid interfacial free energy for most
alloy systems is very small, it plays a crucial role in the growth rate,
morphology and crystallographic growth direction of dendrites. Previous work
posited a dendrite orientation transition via compositional additions. In this
work we examin... | 1810.05298v2 |
2018-10-12 | Concentration-dependent atomic mobilities in FCC CoCrFeMnNi high-entropy alloys | The diffusion kinetics in a CoCrFeMnNi high entropy alloy is investigated by
a combined radiotracer--interdiffusion experiment applied to a pseudo-binary
Co$_{15}$Cr$_{20}$Fe$_{20}$Mn$_{20}$Ni$_{25}$ /
Co$_{25}$Cr$_{20}$Fe$_{20}$Mn$_{20}$Ni$_{15}$ couple. As a result, the
composition-dependent tracer diffusion coeffici... | 1810.05430v1 |
2018-10-15 | UV plasmonic properties of colloidal liquid-metal eutectic gallium-indium alloy nanoparticles | Nanoparticles made of non-noble metals such as gallium have recently
attracted significant attention due to promising applications in UV plasmonics.
To date, experiments have mostly focused on solid and liquid pure gallium
particles immobilized on solid substrates. However, for many applications,
colloidal liquid-metal... | 1810.06163v1 |
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