publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
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2005-01-28 | Magnetic Phase Transition in FeRh | Density functional calculations are performed to investigate the phase
transition in FeRh alloy. The effective exchange coupling, the critical
temperature of magnetic phase transition and the adiabatic spin wave spectrum
have been obtained. Different contributions to the free energy of different
phases are estimated. I... | 0501701v1 |
2005-05-12 | Incipient magnetism in the cubic perovskites MgCNi3 and YBRh3: A comparison | Using density-functional-based methods, we have studied the effects of
incipient magnetism in the cubic perovskites MgCNi_{3} and YBRh_{3} . Our
results show that (i) at the equilibrium volume, both MgCNi_{3} and YBRh_{3}
alloys remain paramagnetic and (ii) at expanded volumes, only YBRh_{3} shows
the possibility of a ... | 0505310v1 |
2005-11-02 | Magnetic and electrical characterization of lanthanum superconductors with dilute Lu and Pr impurities | In this work we present measurements of the electrical conductivity and of
the magnetization of La and of La-Pr and La-Lu dilute (up to 2 atomic percent)
alloys, from which we determine, very in particular, the influence of dilute
magnetic impurities on the upper critical magnetic field amplitude [and then on
the super... | 0511033v1 |
2006-02-07 | Molecular Dynamics and Monte-Carlo Simulations of CoPt alloys | November 2002, "Magister", Supervisors : Dr. H. Bouzar (Tizi-Ouzou, Algeria)
with the collaboration of Dr. V. Pierron-Bohnes and Dr. C. Goyhenex
(Strasbourg, France). Mouloud Mammeri University, Tizi-Ouzou (Algeria) and
Louis Pasteur University, Strasbourg (France). | 0602177v2 |
2006-05-30 | Stochastic Green's function approach to disordered systems | Based on distributions of local Green's functions we present a stochastic
approach to disordered systems. Specifically we address Anderson localisation
and cluster effects in binary alloys. Taking Anderson localisation of Holstein
polarons as an example we discuss how this stochastic approach can be used for
the invest... | 0605731v1 |
1996-03-21 | Expulsion of Magnetic Flux Lines from Growing Superconducting Core of a Quark Star and The Possibility of Mullins-Sekerka Interface Instability | The expulsion of magnetic flux lines from a growing superconducting core of a
quark star has been investigated using the idea of impurity diffusion in molten
alloys. The possibility of Mullins-Sekerka normal-superconducting interface
instability has also been studied. | 9603407v1 |
1998-10-26 | Two-Photon Spectroscopy of Transition-Metal Ions in Cubical Symmetry | Symmetry adaptation techniques are applied to the determination of
intensities of intra-configurational two-photon transitions for
transition-metal ions in cubical symmetry. This leads to a simple model giving
the polarization dependence of intensities of two-photon (electric dipolar)
transitions between Stark levels o... | 9810047v1 |
2003-01-23 | Depleted-Uranium Weapons: the Whys and Wherefores | The only military application in which depleted-uranium (DU) alloys
out-perform present-day tungsten alloys is long-rod penetration into a main
battle-tank's armor. However, this advantage is only on the order of 10%, and
it disappears when the comparison is made in terms of actual lethality of
complete anti-tank syste... | 0301059v7 |
2007-05-30 | Analysis of long range order | A first principles analysis of order-disorder transition in alloys shows that
ordering energy is a function of temperature due to thermal vibrations. The
inter-nuclear potential energy term converges if zero point vibrations are
incorporated and this method can replace the Ewald sum method. Core energy
contributions to... | 0705.4382v7 |
2008-12-14 | Wegner-type bounds for a two-particle continuous Anderson model with an alloy-type external potential | We consider a two-particle quantum systems in a d-dimensional Euclidean space
with interaction and in presence of a random external potential (a continuous
two-particle Anderson model). We establish Wegner-type estimates (inequalities)
for such models, assessing the probability that random spectra of Hamiltonians
in fi... | 0812.2621v1 |
2009-09-16 | AB Percolation in Semiconductor Alloys | We show that, at the percolation threshold, two percolating AB clusters form
in the diamond structure simultaneously instead of the usual one in the common
site percolation problems. The structure of these two clusters and the related
physical properties of semiconductor mixed crystals are discussed. | 0909.2922v1 |
2009-12-09 | Exchange interactions and Curie temperatures in Cr-based alloys in Zinc Blende structure: volume- and composition-dependence from first-principles calculations | We present calculations of the exchange interactions and Curie temperatures
in Cr-based pnictides and chalcogenides of the form CrX with X=As, Sb, S, Se
and Te, and the mixed alloys CrAs$_{50}$X$_{50}$ with X=Sb, S, Se, and Te. The
calculations are performed for Zinc Blende (ZB) structure for 12 values of the
lattice p... | 0912.1760v2 |
2010-01-10 | Electronic origin of superabundant vacancies in Pd hydride under high hydrogen pressures | Formation of a defect face-centered cubic structure containing metal
vacancies in Ni-H and Pd-H alloys was observed experimentally at high
temperature annealing under high hydrogen pressure. Appearance of vacancies in
the fcc structure of the Pd hydride and several other metal hydrides can be
accounted for by electroni... | 1001.1525v1 |
2010-07-09 | Understanding glassy phenomena in materials | A basis for understanding and modelling glassy behaviour in martensitic
alloys and relaxor ferroelectrics is discussed from the perspective of spin
glasses. | 1007.1530v2 |
2010-08-18 | Contraction and expansion effects on the substitution-defect properties of thirteen alloying elements in bcc Fe | Proposed as blanket structural materials for fusion power reactors, reduced
activation ferritic/martensitic (RAFM) steel undergoes volume expanding and
contracting in a cyclic mode under service environment. Particularly, being
subjected to significant fluxes of fusion neutrons RAFM steel suffers
considerable local vol... | 1008.3001v1 |
2011-01-15 | On the hardness of boron (III) oxide | Our findings show that the hardness of glass-like B2O3 is of about 1.5 GPa,
while the hardness of the high-pressure phase is higher by a factor of 10
(16(5) GPa) and comparable with the hardness (16 GPa) of the WC-10% Co hard
alloy. | 1101.2965v1 |
2011-06-03 | Interplay between Fe 3d and Ce 4f magnetism and Kondo interaction in CeFeAs_{1-x}P_{x}O probed by ^{75}As and ^{31}P NMR | A detailed $^{31}$P (I=1/2) and $^{75}$As (I=3/2) NMR study on
polycrystalline CeFeAs$_{1-x}$P$_{x}$O alloys is presented. The magnetism of
CeFeAsO changes drastically upon P substitution on the As site. CeFePO is a
heavy fermion system without long range order whereas CeFeAsO exhibits a
Fe-3$d$ SDW type of ordering ac... | 1106.0652v2 |
2011-07-01 | Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles | We present results of an extensive set of first-principles density functional
theory calculations of point defect formation, binding and clustering energies
in austenitic Fe with dilute concentrations of Cr and Ni solutes. | 1107.0260v2 |
2011-08-17 | Influence of Steel Alloying Components on Martensite Tetragonality | A formerly developed method aimed at determining the constituents of a merged
X-ray pattern doublet was applied to estimate the fact that low-carbon
martensite with high concentration of strong carbide-forming elements possesses
abnormally small tetragonality(c/a < 1). The article treats the nature of
carbide-forming a... | 1108.3420v1 |
2012-04-02 | Blends and Alloys | Given two algebras A and B, sometimes assumed to be C*-algebras, we consider
the question of putting algebra or C*-algebra structures on the tensor product
A\otimes B. In the C*-case, assuming B to be two-dimensonal, we characterize
all possible such C*-algebra structures in terms of an action of the cyclic
group Z_2. ... | 1204.0486v1 |
2012-05-02 | Estimation of the effects of Y and Zn atoms on the elastic properties of Mg solid solution | Mg-based alloys have recently attracted major interest in view of their
potential applications in the aerospace, aircraft and automotive industries.
Here, we show that the effects of Y and Zn atoms on their compressibility can
be reliably estimated by a simple thermodynamical model deduced by means of
first-principles ... | 1205.0928v1 |
2012-08-01 | Spin-fluctuations in Ti$_{60}$V$_{40}$ alloy and its influence on the superconductivity | We report experimental studies of the temperature and magnetic field
dependence of resistivity and dc magnetic susceptibility and the temperature
dependence of zero field heat capacity in a Ti$_{0.6}$V$_{0.4}$ alloy. The
temperature dependence of the normal state dc magnetic susceptibility in this
Ti$_{0.6}$V$_{0.4}$ a... | 1208.0181v3 |
2012-10-29 | Spectral statistics for weakly correlated random potentials | We study localization and derive stochastic estimates (in particular, Wegner
and Minami estimates) for the eigenvalues of weakly correlated random discrete
Schr\"odinger operators in the localized phase. We apply these results to
obtain spectral statistics for general discrete alloy type models where the
single site pe... | 1210.7674v1 |
2013-01-15 | Modified associate formalism without entropy paradox: Part II. Comparison with similar models | The modified associate formalism is compared with similar models, such as the
classical associate model, the associate species model and the modified
quasichemical model. Advantages of the modified associate formalism are
demonstrated. | 1301.3215v1 |
2013-03-05 | Impact of alloy disorder on the band structure of compressively strained GaBiAs | The incorporation of bismuth (Bi) in GaAs results in a large reduction of the
band gap energy (E$_g$) accompanied with a large increase in the spin-orbit
splitting energy ($\bigtriangleup_{SO}$), leading to the condition that
$\bigtriangleup_{SO} > E_g$ which is anticipated to reduce so-called CHSH Auger
recombination ... | 1303.1070v1 |
2013-11-23 | Decorrelation estimates for random discrete Schrödinger operators in dimension one and applications to spectral statistics | The purpose of the present work is to establish decorrelation estimates for
some random discrete Schrodinger operator in dimension one. We prove that the
Minami estimates are consequences of the Wegner estimates and Localization. We
also prove decorrelation estimates at distinct energies for the random hopping
model an... | 1311.6036v1 |
2014-07-17 | Efficient localization bounds in a continuous multi-particle Anderson model with long-range interaction | We establish strong dynamical localization for a class of multi-particle
Anderson models in a Euclidean space with an alloy-type random potential and a
sub-exponentially decaying interaction of infinite range. For the first time in
the mathematical literature, the uniform decay bounds on the eigenfunction
correlators a... | 1407.4671v1 |
2014-09-30 | Decorrelation estimates for some continuous and discrete random schrödinger operators in dimension one and applications to spectral statistics | The purpose of the present work is to establish decorrelation estimates at
distinct energies for some random Schr\"odinger operator in dimension one. In
particular, we establish the result for some random operators on the continuum
with alloy-type potential. These results are used to give a description of the
spectral ... | 1409.8376v1 |
2014-12-10 | Numerical Simulation of Dendritic crystal growth using phase field method and investigating the effects of different physical parameter on the growth of the dendrite | In this journal, we study the phase-field model of solidification for
numerical simulation of dendritic crystal growth that occurs during the casting
of metals and alloys based on the kobayashi [1] model. Qualitative
relationships between shapes of the crystal and physical parameters are studied
and visualized. | 1412.3197v1 |
2015-04-28 | Segregation, precipitation, and α-α' phase separation in Fe-Cr alloys: a multi-scale modelling approach | Segregation, precipitation, and phase separation in Fe-Cr systems is
investigated. Monte Carlo simulations using semiempirical interatomic
potential, first-principles total energy calculations, and experimental
spectroscopy are used. In order to obtain a general picture of the relation of
the atomic interactions and pr... | 1504.07576v1 |
2015-05-22 | Decorrelation estimates for some continuous and discrete random Schr{ö}dinger operators in dimension one, without covering condition | The purpose of the present work is to establish decorrelation estimates at
distinct energies for some random Schr{\"o}dinger operator in dimension one. In
particular, we establish the result for some random operators on the continuum
with alloy-type potential without covering condition assumption. These results
are use... | 1505.06112v1 |
2015-05-25 | On the origin of multi-component bulk metallic glasses: Atomic size mismatches and de-mixing | The critical cooling rate $\mathcal{R}_c$, below which liquids crystallize
upon cooling, characterizes the glass-forming ability (GFA) of the system.
While pure metals are typically poor glass formers with $\mathcal
{R}_c>10^{12}\, {\rm K/s}$, specific multi-component alloys can form bulk
metallic glasses (BMGs) even a... | 1505.06771v1 |
2015-06-26 | Spin-orbit engineering in transition metal dichalcogenide alloy monolayers | Transition metal dichalcogenide (TMDC) monolayers are newly discovered
semiconductors for a wide range of applications in electronics and
optoelectronics. Most studies have focused on binary monolayers that share
common properties: direct optical bandgap, spin-orbit (SO) splittings of
hundreds of meV, light-matter inte... | 1506.08114v1 |
2015-08-24 | All-thermal switching of amorphous Gd-Fe alloys: analysis of structural properties and magnetization dynamics | In recent years, there has been an intense interest in understanding the
microscopic mechanism of thermally induced magnetization switching driven by a
femtosecond laser pulse. Most of the effort has been dedicated to periodic
crystalline structures while the amorphous counterparts have been less studied.
By using a mu... | 1508.05972v1 |
2015-11-06 | Atomic-scale avalanche along a dislocation in a random alloy | The propagation of dislocations in random crystals is evidenced to be
governed by atomic-scale avalanches whose the extension in space and the time
intermittency characterizingly diverge at the critical threshold. Our work is
the very first atomic-scale evidence that the paradigm of second order phase
transitions appli... | 1511.02051v1 |
2016-07-26 | Maxwell equation violation by density dependent magnetic fields in neutron stars | We show that the widely used density dependent magnetic field prescriptions,
necessary to account for the variation of the field intensity from the crust to
the core of neutron stars violate one of the Maxwell equations. We estimate how
strong the violation is when different equations of state are used and check
for wh... | 1607.07687v1 |
2016-11-18 | Electronic structure and properties of (TiZrNbCu)_1-xNi_x high entropy amorphous alloys | A comprehensive study of selected properties of four (TiZrNbCu)_1-xNi_x (x
\le 0.25) amorphous high entropy alloys (a-HEA) has been performed. The samples
were ribbons about 20 \mum thick and their fully amorphous state was verified
by X-ray diffraction and thermal analysis. The surface morphology, precise
composition ... | 1611.06091v1 |
2017-01-31 | Heterodiffusion coefficients in α-iron | The diffusion of tungsten in {\alpha}-iron is important for the application
of ferritic-iron alloys to thermal power plants. These data, over a wide
temperature range across the Curie temperature, have been recently reported. We
show that these diffusion coefficients can be satisfactory reproduced in terms
of the bulk ... | 1701.08993v1 |
2017-07-13 | The study on quantum material WTe2 | WTe2 and its sister alloys have attracted tremendous attentions recent years
due to the large non-saturating magnetoresistance and topological non-trivial
properties. Herein, we briefly review the electrical property studies on this
new quantum material. | 1707.04132v1 |
2017-08-01 | Enhanced piezoelectric response of AlN via CrN alloying | Since AlN has emerged as an important piezoelectric material for a wide
variety of applications, efforts have been made to increase its piezoelectric
response via alloying with transition metals that can substitute for Al in the
wurtzite lattice. Herein, we report density functional theory calculations of
structure and... | 1708.00490v5 |
2017-09-25 | Metastable Phase Diagram and Precipitation Kinetics of Magnetic Nanocrystals in FINEMET Alloys | Research over the years has shown that the formation of the Fe$_3$Si phase in
FINEMET (Fe-Si-Nb-B-Cu) alloys leads to superior soft magnetic properties. In
this work, we use a CALPHAD approach to derive Fe-Si phase diagrams to identify
the composition-temperature domain where the Fe$_3$Si phase can be stabilized.
There... | 1709.08306v2 |
2018-01-06 | Lithiation of Silicon Anode based on Soft X-ray Emission Spectroscopy: A Theoretical Study | Due to its exceptional lithium storage capacity silicon is considered as a
promising candidate for anode material in lithium-ion batteries (LIBs). In the
present work we demonstrate that methods of the soft X-ray emission
spectroscopy (SXES) can be used as a powerful tool for the comprehensive
analysis of the electroni... | 1801.01983v1 |
2018-03-22 | Tuning magnetocrystalline anisotropy of Fe$_{3}$Sn by alloying | The electronic structure, magnetic properties and phase formation of
hexagonal ferromagnetic Fe$_{3}$Sn-based alloys have been studied from first
principles and by experiment. The pristine Fe$_{3}$Sn compound is known to
fulfill all the requirements for a good permanent magnet, except for the
magnetocrystalline anisotr... | 1803.08292v1 |
2018-11-01 | Beyond real space super cell approximation, corrections to the real space cluster approximation | Motion of a single electron in a disordered alloy and or interacting
electrons systems such as magnetic materials, strongly correlated systems and
superconductors is replaced by motion of that in an effective medium which is
denoted by self-energy. The study of disordered alloy and interacting electrons
systems based o... | 1811.00443v1 |
2021-07-23 | Modeling the dynamical behavior of memristive {NiTi} alloy at constant stress for time-varying electric current input signals | The dynamical electric behavior of a NiTi smart alloy thin filament when
driven by time varying current pulses is studied by a structure-based
phenomenological model that includes rate-based effects. The simulation model
relates the alloy's electrical resistivity to the relative proportions of the
three main structural... | 2107.11060v1 |
2017-04-05 | Lifshits Tails for Squared Potentials | We consider Schr\"odinger operators with a random potential which is the
square of an alloy-type potential. We investigate their integrated density of
states and prove Lifshits tails. Our interest in this type of models is
triggered by an investigation of randomly twisted waveguides. | 1704.01435v3 |
2017-05-18 | Effect of disorder on the optical response of NiPt and Ni$_3$Pt alloys | In this communication we present a detailed study of the effect of chemical
disorder on the optical response of Ni$_{1-x}$Pt$_x$ (0.1$\leq$ x $\leq$0.75)
and Ni$_{3(1-x)/3}$Pt$_x$ (0.1$\leq$ x $\leq$0.3). We shall propose a formalism
which will combine a Kubo-Greenwood approach with a DFT based tight-binding
linear muf... | 1705.06549v2 |
2018-07-06 | Unexpected behaviour of the crystal growth velocity at the hypercooling limit | The crystal growth velocity is one thermodynamic parameter of solidification
experiments of undercooled melts under non-equilibrium conditions, which is
directly accessible to observation. We applied the electrostatic levitation
technique in order to study the crystal growth velocity $v$ as a function of
the undercooli... | 1807.02507v3 |
2018-08-06 | Effect of N interstitial complexes on the electronic properties of GaAs$_{1-x}$N$_{x}$ alloys from first principles | Several approaches have been used to investigate the impact of Nitrogen (N)
on the electronic structure of GaAs$_{1-x}$N$_{x}$ alloys, however, there is no
agreement between theory and experiments about the importance of the different
N interstitial defects in these alloys, and their nature is still unknown. Here
we an... | 1808.02142v3 |
2020-03-29 | Prediction of properties of steel alloys | We present a study of possible predictors based on four supervised machine
learning models for the prediction of four mechanical properties of the main
industrially used steels. The results were obtained from an experimental
database available in the literature which were used as input to train and
evaluate the models. | 2004.06037v1 |
2020-08-10 | Optical Properties of Dilute CuAl$_{1-x}$Fe$_x$O$_2$ Delafossite Alloys | For powder samples of CuAl$_{1-x}$Fe$_x$O$_2$ ($x =$ 0, 0.01, 0.05, and 0.1),
measured optical properties are compared with model simulations and phonon
spectra are compared with simulations based on weighted dynamical matrix
approach. | 2008.04408v2 |
2021-03-12 | Gibbs measures of Potts model on Cayley trees: a survey and applications | In this paper we give a systematic review of the theory of Gibbs measures of
Potts model on Cayley trees (developed since 2013) and discuss many
applications of the Potts model to real world situations: mainly biology,
physics, and some examples of alloy behavior, cell sorting, financial
engineering, flocking birds, fl... | 2103.07391v1 |
2022-02-06 | An alternative strategy for the use of a low-cost age-hardenable Fe-Si-Ti steel for automotive application | For High Strength Low Alloy (HSLA) steels or for age-hardenable steels
(maraging) the strengthening by precipitation is done before forming operation
in order to increase the yield stress as much as possible. In this publication
the advantages of an hardening thermal treatment after forming operation are
investigated i... | 2202.02737v1 |
2022-03-14 | Revisiting stress-corrosion cracking and hydrogen embrittlement in 7xxx-Al alloys at the near-atomic-scale | Hydrogen embrittlement (HE) affects all major high-strength structural
materials and as such is a major impediment to lightweighting e.g. vehicles and
help reduce carbon-emissions and reach net-zero. The high-strength 7xxx series
aluminium alloys can fulfil the need for light, high strength materials, and
are already e... | 2203.07058v1 |
2017-02-02 | Dislocation mediated plastic flow in aluminum: comparison between theory and experiment | The theory of dislocation mediated plastic flow proposed by Langer,
Bouchbinder, and Lookman is applied to compute the stress-strain curve of
aluminum and aluminum alloys over a wide range of temperatures and strain
rates. The comparison with experiment shows excellent agreement. | 1702.00663v2 |
2019-12-19 | Specific Heat of Holmium in Gold and Silver at Low Temperatures | The specific heat of dilute alloys of holmium in gold and in silver plays a
major role in the optimization of low temperature microcalorimeters with
enclosed $^{163}\textrm{Ho}$, such as the ones developed for the neutrino mass
experiment ECHo. We investigate alloys with atomic concentrations of
$x_\textrm{Ho}=0.01\,\%... | 1912.09354v3 |
2020-02-21 | Relaxation and vibrational properties in metal alloys and other disordered systems | The relaxation dynamics and the vibrational spectra of amorphous solids, such
as metal alloys, have been intensely investigated as well separated topics in
the past. The aim of this review is to summarize recent results in both these
areas in an attempt to establish, or unveil, deeper connections between the two
phenom... | 2002.09397v2 |
2020-10-18 | RBAC for Healthcare-Infrastructure and data storage | Role based Access control (RBAC) is the cornerstone of security for any
modern organization. In this report, we defined a health-care access control
structure based on RBAC. We used Alloy formal logic modeling tool to model and
validate system functions. We modeled system static and dynamic or temporal
behaviours. We f... | 2010.11096v1 |
2021-09-21 | Proximity-Effect-Induced Anisotropic Superconductivity in Monolayer Ni-Pb Binary Alloy | Proximity effect facilitates the penetration of Cooper pairs that permits
superconductivity in normal metal, offerring a promising approach to turn
heterogeneous materials into superconducting and develop exceptional quantum
phenomena. Here, we have systematically investigated proximity-induced
anisotropic superconduct... | 2109.09976v1 |
2021-11-23 | Magnetism in Metastable and Annealed Compositionally Complex Alloys | Compositionally complex materials (CCMs) present a potential paradigm shift
in the design of magnetic materials. These alloys exhibit long-range structural
order coupled with limited or no chemical order. As a result, extreme local
environments exist with a large opposing magnetic energy term, which can
manifest large ... | 2111.12188v1 |
2022-04-04 | Exceptional fracture toughness of CrCoNi-based medium- and high-entropy alloys close to liquid helium temperatures | Medium- and high-entropy alloys based on the CrCoNi-system have been shown to
display outstanding strength, tensile ductility and fracture toughness
(damage-tolerance properties), especially at cryogenic temperatures. Here we
examine the JIc and (back-calculated) KJIc fracture toughness values of the
face-centered cubi... | 2204.01635v1 |
2022-11-07 | Vapor-liquid-solid growth of highly-mismatched semiconductor nanowires with high-fidelity van der Waals layer stacking | Nanobelts, nanoribbons and other quasi-one-dimensional nanostructures formed
from layered, so-called, van der Waals semiconductors have garnered much
attention due to their high-performance, tunable optoelectronic properties. For
layered alloys made from the gallium monochalcogenides GaS, GaSe, and GaTe,
near-continuou... | 2211.03366v1 |
2022-11-07 | Structure and solidification of the (Fe0.75B0.15Si0.1)100-xTax (x=0-2) melts: experiment and machine learning | Fe-B-Si system is a matrix for synthesis of new functional materials with
exceptional magnetic and mechanical properties. Progress in this area is
associated with the search for optimal doping conditions. This theoretical and
experimental study is aimed to address the influence of Ta alloying on the
structure of underc... | 2211.03500v1 |
2023-05-19 | Machine Learning Moment Tensor Potential for Modelling Dislocation and Fracture in L1$_0$-TiAl and D0$_{19}$-Ti$_3$Al Alloys | Dual-phase $\gamma$-TiAl and $\alpha_2$-Ti$_{3}$Al alloys exhibit high
strength and creep resistance at high temperatures. However, they suffer from
low tensile ductility and fracture toughness at room temperature. Experimental
studies show unusual plastic behaviour associated with ordinary and
superdislocations, makin... | 2305.11825v2 |
2023-06-12 | Binary nanocrystalline alloys with strong glass forming interfacial regions: Complexion stability, segregation competition, and diffusion pathways | Stabilization of grain structure is important for nanocrystalline alloys, and
grain boundary segregation is a common approach to restrict coarsening. Doping
can alter grain boundary structure, with high temperature states such as
amorphous complexions being particularly promising for stabilization. Dopant
enrichment at... | 2306.07410v2 |
2023-06-24 | High Strength Refractory AlHfNbTiV B2 High Entropy Alloys with High Fracture Strains | We demonstrate the development of a series of refractory high-entropy alloys
containing aluminum AlRHEAs in the ordered BCC-B2 phase by varying the aluminum
content within 10 to 25 atomic percent, with the goal of high strength and good
ductility synergy. The AlRHEAs obtained are found to show promising potential
for h... | 2306.14057v2 |
2023-07-11 | Structural and magnetic properties of Fe-Co-C alloys with tetragonal deformation: a first-principle study | Fe-Co alloys with induced tetragonal strain are promising materials for
rare-earth-free permanent magnets. However, as ultrathin-film studies have
shown, tetragonal Fe-Co structures tend to a rapid relaxation toward a cubic
structure as the thickness of the deposited film increases. One of the main
methods of inducing ... | 2307.05709v1 |
2023-08-15 | Explainable Machine Learning for Hydrogen Diffusion in Metals and Random Binary Alloys | Hydrogen diffusion in metals and alloys plays an important role in the
discovery of new materials for fuel cell and energy storage technology. While
analytic models use hand-selected features that have clear physical ties to
hydrogen diffusion, they often lack accuracy when making quantitative
predictions. Machine lear... | 2308.07823v2 |
2023-09-23 | Resonant band hybridization in alloyed transition metal dichalcogenide heterobilayers | Bandstructure engineering using alloying is widely utilised for achieving
optimised performance in modern semiconductor devices. While alloying has been
studied in monolayer transition metal dichalcogenides, its application in van
der Waals heterostructures built from atomically thin layers is largely
unexplored. Here,... | 2309.13312v1 |
2023-11-08 | General-purpose machine-learned potential for 16 elemental metals and their alloys | Machine-learned potentials (MLPs) trained against quantum-mechanical
reference data have demonstrated remarkable accuracy, surpassing empirical
potentials. However, the absence of readily available general-purpose MLPs
encompassing a broad spectrum of elements and their alloys hampers the
applications of MLPs in materi... | 2311.04732v1 |
2024-01-29 | AnisoGNN: graph neural networks generalizing to anisotropic properties of polycrystals | We present AnisoGNNs -- graph neural networks (GNNs) that generalize
predictions of anisotropic properties of polycrystals in arbitrary testing
directions without the need in excessive training data. To this end, we develop
GNNs with a physics-inspired combination of node attributes and aggregation
function. We demonst... | 2401.16271v1 |
2006-11-23 | Half-Metallic Graphene Nanoribbons | Electrical current can be completely spin polarized in a class of materials
known as half-metals, as a result of the coexistence of metallic nature for
electrons with one spin orientation and insulating for electrons with the
other. Such asymmetric electronic states for the different spins have been
predicted for some ... | 0611600v1 |
2006-12-07 | Influence of mixing the low-valent transition metal atoms (Y,Y$^*$=Cr,Mn,Fe) on the properties of the quaternary Co$_2$[Y$_{1-x}$Y$^*_x$]Z (Z=Al,Ga,Si,Ge,Sn) Heusler compounds | We complement our study on the doping and disorder in Co$_2$MnZ compounds [I.
Galanakis \textit{et al.}, Appl. Phys. Lett. \textbf{89}, 042502 (2006) and K.
\"Ozdo\~gan \textit{et al.}, Phys. Rev. B \textbf{74}, (2006)] to cover also
the quaterarny Co$_2$[Y$_{1-x}$Y$^*_x$]Z compounds with the lower-valent
transition me... | 0612194v1 |
1994-10-27 | Band gap and stability in the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf): A first principles study | The structural stability and electronic properties of the ternary
intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler
compounds Ni$_2$SnM are discussed using the results of ab initio
pseudopotential total energy and band-structure calculations performed with a
plane wave basis set using the c... | 9411001v2 |
2011-06-24 | Magnetic dichroism in angular-resolved hard X-ray photoelectron spectroscopy from buried layers | This work reports the measurement of magnetic dichroism in angular-resolved
photoemission from in-plane magnetized buried thin films. The high bulk
sensitivity of hard X-ray photoelectron spectroscopy (HAXPES) in combination
with circularly polarized radiation enables the investigation of the magnetic
properties of bur... | 1106.4976v1 |
2011-11-28 | Reduction of spin polarization by incoherent tunneling in Co2FeAl/MgO/CoFe magnetic tunnel junctions with thick MgO barriers | We report on spin polarization reduction by incoherent tunneling in realistic
single crystal Co2FeAl/MgO/Co50Fe50 magnetic tunnel junctions (MTJ) compared to
reference Fe/MgO/Fe. A large density of misfit dislocations in the Heusler
based MTJs has been insured by a thick MgO barrier and its 3.8% lattice
mismatch with t... | 1111.6442v3 |
2012-01-30 | Insights into the electronic structure of Co2FeSi from x-ray magnetic linear dichroism | Experimental evidence both for and against a half-metallic ground-state of
the Heusler compound Co2FeSi has been published. Density functional theory
based calculations suggest a non half-metallic ground state. It has been
argued, that on-site Coulomb interaction of the d electrons has to be taken
into account via the ... | 1201.6263v2 |
2012-03-13 | Stabilization of Majorana modes in vortices in the superconducting phase of topological insulators using topologically trivial bands | If superconductivity is induced in the metallic surface states of topological
insulators via proximity, Majorana modes will be trapped on the vortex cores.
The same effects hold for doped topological insulators which become bulk s-wave
superconductors as long as the doping does not exceed a critical values $
\mu^{\pm}_... | 1203.2958v2 |
2013-11-21 | Effect of annealing on spinodally decomposed Co2CrAl grown via floating zone technique | Among the large class of Heusler compounds, Co2CrAl is predicted to be 100 %
spin polarized and is hence, a potential candidate for application in
spintronics. So far, the predicted properties have not been experimentally
realized which may be attributed to the phase segregated nature of samples.
This phase segregation... | 1311.5453v1 |
2014-01-17 | Co2FeAl Heusler thin films grown on Si and MgO substrates: annealing temperature effect | 10 nm and 50 nm Co$_{2}$FeAl (CFA) thin films have been deposited on MgO(001)
and Si(001) substrates by magnetron sputtering and annealed at different
temperatures. X-rays diffraction revealed polycrystalline or epitaxial growth
(according to the relation CFA(001)[110]//MgO(001)[100] epitaxial relation),
respectively f... | 1401.4397v1 |
2014-05-19 | Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States | Thermoelectrics are promising to address energy issues but their exploitation
is still hampered by low efficiencies. So far, much improvement has been
achieved by reducing the thermal conductivity but less by maximizing the power
factor. The latter imposes apparently conflicting requirements on the band
structure: a na... | 1405.4685v3 |
2015-01-16 | State of Co and Mn in half-metallic ferromagnet Co$_2$MnSi explored by magnetic circular dichroism in hard X-ray photoelectron emission and soft X-ray absorption spectroscopies | The half-metallic Heusler compound Co$_2$MnSi is a very attractive material
for spintronic devices because it exhibits very high tunnelling
magnetoresistance ratios. This work reports on a spectroscopic investigation of
thin Co$_2$MnSi films as they are used as electrodes in magnetic tunnel
junctions. The investigated ... | 1501.03966v1 |
2015-10-01 | Creating Nanostructured Superconductors On Demand by Local Current Annealing | Superconductivity results from a Bose condensate of Cooper-paired electrons
with a macroscopic quantum wavefunction. Dramatic effects can occur when the
region of the condensate is shaped and confined to the nanometer scale. Recent
progress in nanostructured superconductors has revealed a route to topological
supercond... | 1510.00362v1 |
2016-08-05 | Ternary Semiconductors NiZrSn and CoZrBi with half-Heusler structure: a first-principles study | The ternary semiconductors NiZrSn and CoZrBi with C1_b crystal structure are
introduced by calculating their basic structural, electronic and phononic
properties using density functional theory. Both the gradient-corrected PBE
functional and the hybrid functional HSE06 are employed. While NiZrSn is found
to be a small-... | 1608.01957v1 |
2016-11-28 | Synthesis of low-moment CrVTiAl: a potential room temperature spin filter | The efficient production of spin-polarized currents at room temperature is
fundamental to the advancement of spintronics. Spin-filter materials ---
semiconductors with unequal band gaps for each spin channel --- can generate
spin-polarized current without the need for spin-polarized contacts. In
addition, a spin-filter... | 1611.09307v3 |
2017-07-11 | Unconventional Superconductivity in Luttinger Semimetals: Theory of Complex Tensor Order and the Emergence of the Uniaxial Nematic State | We investigate unconventional superconductivity in three-dimensional
electronic systems with the chemical potential close to a quadratic band
touching point in the band dispersion. Short-range interactions can lead to
d-wave superconductivity, described by a complex tensor order parameter. We
elucidate the general stru... | 1707.03444v2 |
2017-07-26 | Studying the effect of different exchange correlation functionals on the structural and electronic properties of a half-Heusler NaAuS compound | Theoretically, NaAuS is predicted as topological insulator, while no detail
electronic structure study has been done for this compound. Here, we report the
structural and electronic properties of NaAuS by using LDA, PBEsol, PBE and
revPBE exchange correlation functionals. The calculated values of equilibrium
lattice co... | 1707.08457v1 |
2017-09-13 | Pairing states of spin-3/2 fermions: Symmetry-enforced topological gap functions | We study the topological properties of superconductors with paired
$j=\frac{3}{2}$ quasiparticles. Higher spin Fermi surfaces can arise, for
instance, in strongly spin-orbit coupled band-inverted semimetals. Examples
include the Bi-based half-Heusler materials, which have recently been
established as low-temperature an... | 1709.04487v2 |
2017-11-30 | Topological Hopf and chain link semimetal states and their application to Co2MnGa (Theory and Materials Prediction) | Topological semimetals can be classified by the connectivity and
dimensionality of the band cross- ing in momentum space. The band crossings of
a Dirac, Weyl, or an unconventional fermion semimet- al are 0D points, whereas
the band crossings of a nodal-line semimetal are 1D closed loops. Here we
propose that the presen... | 1712.00055v1 |
2018-05-16 | Thermoelectric Alchemy: Designing A Chemical Analog to PbTe with Intrinsic High Band Degeneracy and Low Lattice Thermal Conductivity | Improving the figure of merit $zT$ of thermoelectric materials requires
simultaneously a high power factor and low thermal conductivity. An effective
approach for increasing the power factor is to align the band extremum and
achieve high band degeneracy ($\geq$ 12) near the Fermi level as realized in
PbTe [\textcolor{b... | 1805.06433v1 |
2018-06-18 | AFLOW-CHULL: Cloud-oriented platform for autonomous phase stability analysis | $\textit{A priori}$ prediction of phase stability of materials is a
challenging practice, requiring knowledge of all energetically-competing
structures at formation conditions. Large materials repositories
$\unicode{x2014}$ housing properties of both experimental and hypothetical
compounds $\unicode{x2014}$ offer a pat... | 1806.06901v1 |
2018-09-19 | Exploring the best scenario for understanding the high temperature thermoelectric behaviour of Fe2VAl | Heusler-type Fe2VAl compound is a promising thermoelectric candidate with
non-magnetic ground state. The present work investigates the Seebeck
coefficient (S) of Fe2VAl in the temperature region 300 to 620 K with the help
of experimental and theoretical tools. The experimental value of S is observed
-130 {\mu}V/K at 30... | 1809.07015v1 |
2018-11-09 | Topological d+s wave superconductors in a multi-orbital quadratic band touching system | Realization of topological superconductors is one of the most important goals
in studies of topological phases in quantum materials. In this work, we
theoretically propose a novel way to attain topological superconductors with
non-trivial Fermi surfaces of Bogoliubov quasiparticles. Considering the
interacting Luttinge... | 1811.04046v1 |
2018-11-12 | Large anomalous Hall and Nernst effect from nodal line symmetry breaking in Fe$_2$MnX (X=P,As,Sb) | A large Berry curvature in the vicinity of the Fermi energy is required in
order to obtain a large anomalous Hall and Nernst effect. This Berry curvature
can be induced by Weyl points and gapped nodal lines. One of the possible
mechanisms takes place in systems with a symmetry group where mirror planes
lead to protecte... | 1811.04680v1 |
2019-11-13 | Thermoelectric properties, efficiency and thermal expansion of ZrNiSn half-Heusler by first-principles calculations | In this work, we try to understand the experimental thermoelectric (TE)
properties of a ZrNiSn sample with DFT and semiclassical transport calculations
using SCAN functional. SCAN and mBJ provide the same band gap $E_{g}$ of
$\sim$0.54 eV. This $E_{g}$ is found to be inadequate to explain the
experimental data. The bet... | 1911.05680v1 |
2020-01-28 | Anomalous transverse response of Co$_2$MnGa and universality of the room-temperature $α^A_{ij}/σ^A_{ij}$ ratio across topological magnets | The off-diagonal (electric, thermal and thermoelectric) transport
coefficients of a solid can acquire an anomalous component due to the
non-trivial topology of the Bloch waves. We present a study of the anomalous
Hall (AHE), Nernst (ANE) and thermal Hall effects (ATHE) in the Heusler Weyl
ferromagnet Co$_2$MnGa. The An... | 2001.10264v1 |
2018-07-06 | Strategic enhancement of anomalous Nernst effect in Co2MnAl1-xSix Heusler compounds | The anomalous Nernst effect (ANE), a thermoelectric phenomenon in magnetic
materials, has potential for novel energy harvesting applications because its
orthogonal relationship between the temperature gradient and the electric field
enables us to utilize the large area of non-flat heat sources. In this study,
the requi... | 1807.02209v3 |
2018-07-12 | Giant anomalous Nernst effect and quantum-critical scaling in a ferromagnetic semimetal | In metallic ferromagnets, the Berry curvature of underlying quasiparticles
can cause an electric voltage perpendicular to both magnetization and an
applied temperature gradient, a phenomenon called the anomalous Nernst effect
(ANE). Here, we report the observation of a giant ANE in the full-Heusler
ferromagnet Co$_2$Mn... | 1807.04761v1 |
2018-07-17 | Large anomalous Nernst effect in thin films of the Weyl semimetal Co2MnGa | The magneto-thermoelectric properties of Heusler compound thin films are very
diverse. Here, we discuss the anomalous Nernst response of Co$_2$MnGa thin
films. We systematically study the anomalous Nernst coefficient as a function
of temperature, and we show that unlike the anomalous Hall effect, the
anomalous Nernst e... | 1807.06487v1 |
2018-07-20 | Characterization of topological band structures away from the Fermi level by anomalous Nernst measurements | Resolving the structure of energy bands in transport experiments is a major
challenge in condensed matter physics and material science. Sometimes, however,
traditional electrical conductance or resistance measurements only provide very
small signals, and thus limit the ability to obtain direct band structure
informatio... | 1807.07843v1 |
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