publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
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2020-02-07 | Assessment of GaPSb/Si tandem material association properties for photoelectrochemical cells | Here, the structural, electronic and optical properties of the GaP1-xSbx/Si
tandem materials association are determined in view of its use for solar water
splitting applications. The GaPSb crystalline layer is grown on Si by Molecular
Beam Epitaxy with different Sb contents. The bandgap value and bandgap type of
GaPSb ... | 2002.02774v1 |
2020-02-08 | Liquid-phase reinforced Metal matrix (LMM) composite with non-intuitive properties | Over the ages, efforts have been made to use composite design to reinforce
metals and alloys in order to increase their strength and modulus. On the other
hand, nature herself improves the strength, ductility, stiffness and toughness
of materials by strengthening them with liquids having zero strength/modulus.
Here, em... | 2002.03151v1 |
2020-02-20 | Preparation and Characterization of High-Entropy Alloy (TaNb)$_{1-x}$(ZrHfTi)$_x$ Superconducting Films | We report on the preparation and the physical properties of superconducting
(TaNb)_1-x(ZrHfTi)_x high-entropy alloy films. The films were prepared by means
of magnetron sputtering at room temperature, with x ranging from 0 to 1 with an
average thickness of 600 - 950 nm. All films crystallize in a pseudo
body-centered c... | 2002.08714v1 |
2020-03-11 | Temporally resolved LEIS measurements of Cr segregation after preferential sputtering of WCrY alloy | The dynamic behaviour of thermally driven segregation of Cr to the surface of
WCrY smart alloy is studied with low energy ion scattering (LEIS). Sputtering
the WCrY sample with 500 eV D$_2^+$ ions at room temperature results in
preferential removal of the lighter alloy constituents and causes an almost
pure W surface l... | 2003.05343v2 |
2020-04-14 | Compositional gradients in sputtered Ti-Au alloys: Site-selective Au-decoration of anodic TiO$_2$ nanotubes towards enhanced photocatalytic H$_2$ evolution | Au nanoparticles at the TiO$_2$ surface can enhance the photocatalytic H$_2$
generation performances owing to their electron transfer co-catalytic ability.
Key to maximize the co-catalytic effect is a fine control over Au nanoparticle
size and placement on the photocatalyst, in relation to parameters such as the
TiO$_2... | 2006.02851v1 |
2020-06-16 | In situ and Operando X-ray Imaging of Directed Energy Deposition Additive Manufacturing | The mechanical performance of Directed Energy Deposition Additive
Manufactured (DED-AM) components can be highly material dependent. Through in
situ and operando synchrotron X-ray imaging we capture the underlying phenomena
controlling build quality of stainless steel (SS316) and titanium alloy (Ti6242
or Ti-6Al-2Sn-4Z... | 2006.09087v1 |
2020-07-14 | Cyclic plasticity and fatigue damage of CrMnFeCoNi high entropy alloy fabricated by laser powder-bed fusion | The CrMnFeCoNi high-entropy alloy is highly printable and holds great
potential for structural applications. However, no significant discussions on
cyclic plasticity and fatigue damage in previous studies. This study provides
significant insights into the link between print processes, solidification
microstructure, cyc... | 2007.07043v1 |
2020-07-29 | Reinvestigation of the intrinsic magnetic properties of (Fe$_{1-x}$Co$_x$)$_2$B alloys and crystallization behavior of ribbons | New determination of the magnetic anisotropy from single crystals of
(Fe$_{1-x}$Co$_x$)$_2$B alloys are presented. The anomalous temperature
dependence of the anisotropy constant is discussed using the standard
Callen-Callen theory, which is shown to be insufficient to explain the
experimental results. A more material ... | 2007.15113v1 |
2020-09-07 | Tuneable Correlated Disorder in Alloys | Understanding the role of disorder and the correlations that exist within it,
is one of the defining challenges in contemporary materials science. However,
there are few material systems, devoid of other complex interactions, which can
be used to systematically study the effects of crystallographic conflict on
correlat... | 2009.03226v3 |
2020-09-10 | Spin waves in alloys at finite temperatures: application for FeCo magnonic crystal | We study theoretically the influence of the temperature and disorder on the
spin wave spectrum of the magnonic crystal Fe$_{1-c}$Co$_{c}$. Our formalism is
based on the analysis of a Heisenberg Hamiltonian by means of the wave vector
and frequency dependent transverse magnetic susceptibility. The exchange
integrals ent... | 2009.04712v6 |
2020-09-23 | Solute-point defect interactions, coupled diffusion, and radiation induced segregation in fcc nickel | Radiation-induced segregation (RIS) of solutes in materials exposed to
irradiation is a well-known problem. It affects the life-time of nuclear
reactor core components by favouring radiation-induced degradation phenomena
such as hardening and embrittlement. In this work, RIS tendencies in
face-centered cubic (fcc) Ni-X... | 2009.11132v1 |
2020-10-15 | Visualizing the multifractal wavefunctions of a disordered two-dimensional electron gas | The wavefunctions of a disordered two-dimensional electron gas at the
quantum-critical Anderson transition are predicted to exhibit multifractal
scaling in their real space amplitude. We experimentally investigate the
appearance of these characteristics in the spatially resolved local density of
states of a two-dimensi... | 2010.07554v1 |
2020-10-16 | Synthesis of narrow SnTe nanowires using alloy nanoparticles | Topological crystalline insulator tin telluride (SnTe) provides a rich
playground to examine interactions of correlated electronic states, such as
ferroelectricity, topological surface states, and superconductivity. Making
SnTe into nanowires further induces novel electronic states due to
one-dimensional (1D) confineme... | 2010.08078v1 |
2020-11-25 | Indirect to direct band gap crossover in two-dimensional WS2(1-x)Se2x alloys | In atomically thin transition metal dichalcogenide semiconductors, there is a
crossover from indirect to direct bandgap as the thickness drops to one
monolayer, which comes with a fast increase of the photoluminescence signal.
Here, we show that for different alloy compositions of WS2(1-x)Se2x this trend
may be signifi... | 2011.12587v1 |
2020-12-01 | Fundamental hydrogen storage properties of TiFe-alloy with partial substitution of Fe by Ti and Mn | TiFe intermetallic compound has been extensively studied, owing to its low
cost, good volumetric hydrogen density, and easy tailoring of hydrogenation
thermodynamics by elemental substitution. All these positive aspects make this
material promising for large-scale applications of solid-state hydrogen
storage. On the ot... | 2012.00354v2 |
2020-12-05 | Elastic Properties and Glass Forming Ability of the Zr$_{50}$Cu$_{40}$Ag$_{10}$ Metallic Alloy | The elastic properties of the Zr$_{50}$Cu$_{40}$Ag$_{10}$ metallic alloy,
such as the bulk modulus $B$, the shear modulus $G$, the Young's modulus $E$
and the Poisson's ratio $\sigma$, are investigated by molecular dynamics
simulation in the temperature range $T=250-2000$ K and at an external pressure
of $p = 1.0$ bar.... | 2012.03109v1 |
2020-12-17 | Unconventional critical behaviour in weak ferromagnets Fe2-xMnxCrAl (0<x<1) | Recent studies on weak ferromagnets Fe2-xMnxCrAl (0<x<1) reveal the presence
of cluster glass (CG) and Griffiths phase (GP) below and above the
ferromagnetic transition temperature (TC) [(2019) Sci. Rep. 9 15888]. In this
work, the influence of these inhomogeneous phases on the critical behaviour
(around TC) of the abo... | 2012.09453v1 |
2021-02-04 | Interfacial Tension Modulation of Liquid Metal via Electrochemical Oxidation | This progress report summarizes recent studies of electrochemical oxidation
to modulate the interfacial tension of gallium-based alloys. These alloys,
which are liquid at ambient conditions, have the largest interfacial tension of
any liquid at room temperature. The ability to modulate the tension offers the
possibilit... | 2102.02383v1 |
2021-02-04 | Quantum Transport in Two-Dimensional WS$_2$ with High-Efficiency Carrier Injection Through Indium Alloy Contacts | Two-dimensional transition metal dichalcogenides (TMDCs) have properties
attractive for optoelectronic and quantum applications. A crucial element for
devices is the metal-semiconductor interface. However, high contact resistances
have hindered progress. Quantum transport studies are scant as low-quality
contacts are i... | 2102.02489v1 |
2021-02-17 | Origin of negative anomalous Nernst thermopower in Mn-Ga ordered alloys | The negative sign of the anomalous Nernst thermopower ($S_\text{ANE}$)
observed in Mn-Ga ordered alloys is an attractive property for thermoelectric
applications exploiting the anomalous Nernst effect (ANE); however, its origin
has not been clarified. In this study, to gain insight into the negative
$S_\text{ANE}$, we ... | 2102.08625v1 |
2021-02-19 | Quantifying multi-point ordering in alloys | A central problem in multicomponent lattice systems is to systematically
quantify multi-point ordering. Ordering in such systems is often described in
terms of pairs, even though this is not sufficient when three-point and
higher-order interactions are included in the Hamiltonian. Current models and
parameters for mult... | 2102.10010v2 |
2021-02-19 | FLACK: Counterexample-Guided Fault Localization for Alloy Models | Fault localization is a practical research topic that helps developers
identify code locations that might cause bugs in a program. Most existing fault
localization techniques are designed for imperative programs (e.g., C and Java)
and rely on analyzing correct and incorrect executions of the program to
identify suspici... | 2102.10152v1 |
2021-05-18 | On the role of boron, carbon and zirconium on hot cracking and creep resistance of additively manufactured polycrystalline superalloys | We investigate the hot cracking susceptibility and creep resistance of three
versions of a nickel-based superalloy with different contents of boron, carbon
and zirconium fabricated by laser powder bed fusion. Crack-free and creep
resistant components are achieved for alloys with boron, carbon and no
zirconium. We then ... | 2105.08307v1 |
2021-05-20 | Three-dimensional modeling of minority-carrier lateral diffusion length including random alloy fluctuations in (In,Ga)N and (Al,Ga)N single quantum wells | For nitride-based InGaN and AlGaN quantum well (QW) LEDs, the potential
fluctuations caused by natural alloy disorders limit the lateral intra-QW
carrier diffusion length and current spreading. The diffusion length mainly
impacts the overall LED efficiency through sidewall nonradiative recombination,
especially for $\m... | 2105.09538v2 |
2021-06-15 | Bayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction | Active, selective and stable catalysts are imperative for sustainable energy
conversion, and engineering materials with such properties are highly desired.
High-entropy alloys (HEAs) offer a vast compositional space for tuning such
properties. Too vast, however, to traverse without the proper tools. Here, we
report the... | 2106.08212v1 |
2021-06-30 | Thermal conductivity of intercalation, conversion, and alloying lithium-ion battery electrode materials as function of their state of charge | Upon insertion and extraction of lithium, materials important for
electrochemical energy storage can undergo changes in thermal conductivity
(${\Lambda}$) and elastic modulus ($\it M$). These changes are attributed to
evolution of the intrinsic thermal carrier lifetime and interatomic bonding
strength associated with s... | 2106.16040v2 |
2021-08-02 | Crystallography of the martensitic transformation between Ni2In-type hexagonal and TiNiSi-type orthorhombic phases | MnMX (M = Co or Ni, X = Si or Ge) alloys, experiencing structural
transformation between Ni2In-type hexagonal and TiNiSi-type orthorhombic
phases, attract considerable attention due to their potential applications as
room-temperature solid refrigerants. Although lots of studies have been carried
out on how to tune this... | 2108.00666v1 |
2021-08-20 | Impact of band-anticrossing on band-to-band tunneling in highly-mismatched semiconductor alloys | We theoretically analyse band-to-band tunneling (BTBT) in highly-mismatched,
narrow-gap dilute nitride and bismide alloys, and quantify the impact of the N-
or Bi-induced perturbation of the band structure -- due to band-anticrossing
(BAC) with localised impurity states -- on the electric field-dependent BTBT
generatio... | 2108.09328v1 |
2021-09-27 | The electrical conductivity of cubic (In$_{1-x}$Ga$_x$)$_2$O$_3$ films ($x\le0.18$): Native point defects, Sn-doping, and the surface electron accumulation layer | The alloying of the group-III transparent semiconducting sesquioxides
In$_2$O$_3$ and Ga$_2$O$_3$ can lead to a modulation of the properties of the
parent compounds, e.g., the shallow- and deep-donor character of the oxygen
vacancy or the presence and absence of a surface electron accumulation layer,
respectively. In t... | 2109.12875v1 |
2021-09-27 | Molecular Dynamic Characteristic Temperatures for Predicting Metallic Glass Forming Ability | We explore the use of characteristic temperatures derived from molecular
dynamics to predict aspects of metallic Glass Forming Ability (GFA).
Temperatures derived from cooling curves of self-diffusion, viscosity, and
energy were used as features for machine learning models of GFA. Multiple
target and model combinations... | 2109.13342v1 |
2021-09-30 | Physical and Mechanical Properties of Cu-Fe System Functionally Graded and Multimaterial Structures after the DED | This paper is devoted to experimental characterisation of linear thermal
expansion coefficient (LTEC) and mechanical characteristics of the laser
deposited Cu-Fe system multilayer functionally graded (FG) structures and
binary Cu-Fe alloys, fabricated from the tin, aluminium, and chromium bronze
with 89-99 wt.% of copp... | 2110.00103v1 |
2021-10-07 | Sudoku-Inspired High-Shannon-Entropy Alloys | Current definition of high-entropy alloys (HEAs) is commonly based on the
configurational entropy. But this definition depends only on the chemical
composition of a HEA and therefore cannot distinguish the information content
that is encoded in various local atomic arrangements and measurable by the
Shannon entropy in ... | 2110.03797v1 |
2021-10-19 | Effect of alloying and microstructure on formability of advanced high-strength steels processed via quenching and partitioning | The article focuses on the effect of alloying and microstructure on
formability of advanced high strength steels (AHSSs) processed via quenching
and partitioning (Q&P). Three different Q&P steels with different combination
of alloying elements and volume fraction of retained austenite are subjected to
uniaxial tensile ... | 2110.09818v1 |
2021-12-13 | Wigner-Weyl description of light absorption in disordered semiconductor alloys using the localization landscape theory | The presence of disorder in semiconductors can dramatically change their
physical properties. Yet, models faithfully accounting for it are still scarce
and computationally inefficient. We present a mathematical and computational
model able to simulate the optoelectronic response of semiconductor alloys of
several tens ... | 2112.06485v2 |
2021-12-20 | Understanding the role of anharmonic phonons in diffusion of bcc metal | Diffusion in high-temperature bcc phase of IIIB-IVB metals such as Zr, Ti,
and their alloys is observed to be orders of magnitude higher than bcc metals
of group VB-VIB, including Cr, Mo, and W. The underlying reason for this higher
diffusion is still poorly understood. To explain this observation, we compare
the first... | 2112.10866v1 |
2022-04-01 | THz emission from Fe/Pt spintronic emitters with L1$_{0}$-FePt alloyed interface | Recent developments in nanomagnetism and spintronics have enabled the use of
ultrafast spin physics for terahertz (THz) emission. Spintronic THz emitters,
consisting of ferromagnetic FM / non-magnetic (NM) thin film heterostructures,
have demonstrated impressive properties for the use in THz spectroscopy and
have great... | 2204.00704v1 |
2022-04-29 | Structural and electronic properties of the random alloy ZnSe$_x$S$_{1-x}$ | In this article we employ density functional theory in the generalized
gradient approximation to investigate the structural and electronic properties
of the solid solution alloy $\text{Zn}\text{Se}_x\text{S}_{1-x}$ in the
wurtzite structure. We analyzed the character of the bond lengths and angles at
the atomic scale, ... | 2204.13865v1 |
2022-06-19 | Mo-Si-B alloys for ultra-high temperature space and ground applications: liquid assisted fabrication under various temperature and time conditions | Boron-doped molybdenum silicides have been already recognized as attractive
candidates for space and ground ultra-high temperature applications far beyond
limits of state-of-the-art nickel based superalloys. In this work, we are
exploring a new method for fabricating Mo-Si-B alloys (as coatings or small
bulk components... | 2206.09464v1 |
2022-06-23 | Atomic ordering and phase separation in lateral heterostructures and multijunctions of ternary two-dimensional hexagonal materials | The growth and microstructural properties of ternary monolayers of
two-dimensional hexagonal materials are examined, including both individual
two-dimensional crystalline grains and in-plane heterostructures,
multijunctions, or superlattices. The study is conducted through the
development of a ternary phase field cryst... | 2206.11455v1 |
2022-06-30 | High performance Broadband Photodetection Based on Graphene -- MoS$_{2x}$Se$_{2(1-x)}$ Alloy Engineered Phototransistors | The concept of alloy engineering has emerged as a viable technique towards
tuning the bandgap as well as engineering the defect levels in two-dimensional
transition metal dichalcognides (TMDC). Possibility to synthesize these
ultrathin TMDC materials through chemical route has opened realistic
possibilities to fabricat... | 2206.15032v1 |
2022-07-12 | Phase transformation-induced superconducting aluminium-silicon alloy rings | The development of a materials platform that exhibits both superconducting
and semiconducting properties is an important endeavour for a range of emerging
quantum technologies. We investigate the formation of superconductivity in
nanowires fabricated with silicon-on-insulator (SOI). Aluminium from deposited
contact ele... | 2207.05343v1 |
2022-06-02 | A mechanically strong and ductile soft magnet with extremely low coercivity | Soft magnetic materials (SMMs) serve in electrical applications and
sustainable energy supply, allowing magnetic flux variation in response to
changes in applied magnetic field, at low energy loss1. The electrification of
transport, households and manufacturing leads to an increase in energy
consumption due to hysteres... | 2207.05686v1 |
2022-08-19 | Tuning the Magnetic Properties of the CrMnFeCoNi Cantor Alloy | Magnetic properties of more than twenty Cantor alloy samples of varying
composition were investigated over a temperature range of 5 K to 300 K and in
fields of up to 70 kOe using magnetometry and muon spin relaxation. Two
transitions are identified: a spin-glass-like transition that appears between
55 K and 190 K depen... | 2208.09537v1 |
2022-08-23 | Hydrogen in Disordered Titania: Connecting Local Chemistry, Structure, and Stoichiometry through Accelerated Exploration | Hydrogen incorporation in native surface oxides of metal alloys often
controls the onset of metal hydriding, with implications for materials
corrosion and hydrogen storage. A key representative example is titania, which
forms as a passivating layer on a variety of titanium alloys for structural and
functional applicati... | 2208.10956v1 |
2022-08-24 | Chemical order transitions within extended interfacial segregation zones in NbMoTaW | Interfacial segregation and chemical short-range ordering influence the
behavior of grain boundaries in complex concentrated alloys. In this study, we
use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to
provide insight into the interplay between these two phenomena. Hybrid Monte
Carlo and molec... | 2208.11758v2 |
2022-09-07 | Machine Learning for High-entropy Alloys: Progress, Challenges and Opportunities | High-entropy alloys (HEAs) have attracted extensive interest due to their
exceptional mechanical properties and the vast compositional space for new
HEAs. However, understanding their novel physical mechanisms and then using
these mechanisms to design new HEAs are confronted with their high-dimensional
chemical complex... | 2209.03173v1 |
2022-09-19 | Effect of Sn on generalized stacking fault energy surfaces in zirconium and its hydrides | Hydrogen embrittlement in Zr alloy fuel cladding is a primary safety concern
for water based nuclear reactors. Here we investigated the stabilisation of
planar defects within the forming hydrides by Sn, the primary alloying element
of Zircaloy-4 used in the cladding. In order to explain formation of hydrides
and planar... | 2209.09147v1 |
2022-10-06 | Internal or external magma oceans in the earliest protoplanets -- perspectives from nitrogen and carbon fractionation | When the extent of protoplanetary melting approached magma ocean (MO)-like
conditions, alloy melts efficiently segregated from the silicates to form
metallic cores. The nature of the MO of a differentiating protoplanet, i.e.,
internal or external MO (IMO or EMO), not only determines the abundances of
life-essential vol... | 2210.03237v1 |
2022-10-19 | Evolution of local atomic structure accompanying devitrification of amorphous Ni-Zr alloy thin films | Thin film metallic glasses undergoing devitrification can form partially
crystallized or fully crystallized materials with novel structural and magnetic
properties. The development of desired and tunable properties of such systems
drives the need to understand the mechanism of their thermal evolution at the
atomic leve... | 2210.10399v1 |
2022-10-27 | The criterion of planar instability in alloy solidification under varying conditions: A viewpoint from free energy | In alloy solidification, the transport processes of heat and solute result in
morphological instability of the interface, forming different patterns of
solidification structure and determining the mechanical properties of
components. As the first observable phenomenon of the morphological
instabilities, the planar inst... | 2210.15123v2 |
2022-11-08 | Thermally Induced Structural Evolution and Nanoscale Interfacial Dynamics in Layered Metal Chalcogenides | Layered chalcogenides including Bi2Te3, Sb2Te3, Bi-Sb-Te ternary alloys and
heterostructures are known as great thermoelectric, topological insulators and
recently highlighted as plasmonic building blocks beyond noble metals. Here, we
conduct a joint in situ transmission electron microscopy (in situ TEM) and
density fu... | 2211.04018v2 |
2022-11-09 | Linear complexions directly modify dislocation motion in face-centered cubic alloys | Linear complexions are defect phases that form in the presence of
dislocations and thus are promising for the direct control of plasticity. In
this study, atomistic simulations are used to model the effect of linear
complexions on dislocation-based mechanisms for plasticity, demonstrating
unique behaviors that differ f... | 2211.04616v3 |
2022-11-10 | Dynamic nanoindentation and short-range order in equiatomic NiCoCr medium entropy alloy lead to novel density wave ordering | Chemical short-range order (CSRO) is believed to be a key contributor to the
exceptional properties of multicomponent alloys. However, direct validation and
confirmation of CSRO has been highly elusive in most compounds. Recent studies
for equiatomic NiCoCr alloys have shown that thermal treatments (i.e.,
annealing/agi... | 2211.05436v1 |
2023-01-07 | High-Entropy Hydrides for Fast and Reversible Hydrogen Storage at Room Temperature: Binding-Energy Engineering via First-Principles Calculations and Experiments | Despite high interest in compact and safe storage of hydrogen in the
solid-state hydride form, the design of alloys that can reversibly and quickly
store hydrogen at room temperature under pressures close to atmospheric
pressure is a long-lasting challenge. In this study, first-principles
calculations are combined with... | 2301.02811v1 |
2023-02-03 | Study of atomic disorder in Ni-V alloys | We present a pair distribution function (PDF) analysis from neutron
diffraction data of the Ni$_{1-x}$V$_x$ alloy in the Ni-rich regime. Such
structural study aims to clarify the origin of the magnetic inhomogeneities
associated with the quantum Griffiths phase close to the
ferromagnetic-paramagnetic quantum phase tran... | 2302.01986v1 |
2023-02-09 | A High-Throughput Computational Dataset of Halide Perovskite Alloys | Novel halide perovskites with improved stability and optoelectronic
properties can be designed via composition engineering at cation and/or anion
sites. Data-driven methods, especially high-throughput first principles
computations and subsequent analysis based on unique materials descriptors, are
key to achieving this ... | 2302.04896v1 |
2023-02-13 | Microstructural diversity, nucleation paths and phase behaviour in binary mixtures of charged colloidal spheres | We study low-salt, binary aqueous suspensions of charged colloidal spheres of
size ratio Phi = 0.57, number densities below the eutectic number density n_E,
and number fractions of p = 1.00-0.40. The typical phase obtained by
solidification from a homogeneous shear-melt is a substitutional alloy of body
centred cubic s... | 2302.06382v1 |
2023-03-28 | Impact of surface reflectivity on the ultra-fast laser melting of silicon-germanium alloys | Ultraviolet nanosecond laser annealing (LA) is a powerful tool where strongly
confined heating and melting are desirable. In semiconductor technologies the
importance of LA increases with the increasing complexity of the proposed
integration schemes. Optimizing the LA process along with the experimental
design is chall... | 2303.15977v3 |
2023-04-08 | Phase-field modeling of pitting and mechanically-assisted corrosion of Mg alloys for biomedical applications | A phase-field model is developed to simulate the corrosion of Mg alloys in
body fluids. The model incorporates both Mg dissolution and the transport of Mg
ions in solution, naturally predicting the transition from
activation-controlled to diffusion-controlled bio-corrosion. In addition to
uniform corrosion, the present... | 2304.04762v2 |
2023-04-26 | Giant segregation transition as origin of liquid metal embrittlement in the Fe-Zn system | A giant Zn segregation transition is revealed using CALPHAD-integrated
density-based modelling of segregation into Fe grain boundaries (GBs). The
results show that above a threshold of only a few atomic percent Zn in the
alloy, a substantial amount of up to 60 at.\% Zn can segregate to the GB. We
found that the amount ... | 2304.13336v2 |
2023-05-09 | Coexistence of multiple interfacial states at heterogeneous solid/liquid interface | The growing trend towards engineering interfacial complexion (or phase)
transitions has been seen in the grain boundary and solid surface
systems.Meanwhile, little attention has been paid to the chemically
heterogeneous solid/liquid interfaces. In this work, novel in-plane
multi-interfacial states coexist within the Cu... | 2305.05488v1 |
2023-06-05 | Verification of ultrafast spin transfer effects in FeNi alloys | The optical intersite spin transfer (OISTR) effect was recently verified in
Fe$_{50}$Ni$_{50}$ using magneto-optical Kerr measurements in the extreme
ultraviolet range. However, one of the main experimental signatures analyzed in
this work, namely a magnetic moment increase at a specific energy in Ni, was
subsequently ... | 2306.02793v2 |
2023-06-09 | Dangling bonds as possible contributors to charge noise in silicon and silicon-germanium quantum dot qubits | Spin qubits based on Si and Si$_{1-x}$Ge$_{x}$ quantum dot architectures
exhibit among the best coherence times of competing quantum computing
technologies, yet they still suffer from charge noise that limit their qubit
gate fidelities. Identifying the origins of these charge fluctuations is
therefore a critical step t... | 2306.06229v1 |
2023-06-26 | Multinary Alloying Suppresses Defect Formation in Emerging Inorganic Solar Cells | The Cu2ZnSn(S, Se)4 (CZTSSe) emerging inorganic solar cell is highly
promising for accelerating the large-scale and low-cost applications of
thin-film photovoltaics. It possesses distinct advantages such as abundant and
non-toxic constituent elements, high material stability, and excellent
compatibility with industrial... | 2306.14629v1 |
2023-06-27 | A Cluster-Based Computational Thermodynamics Framework with Intrinsic Chemical Short-Range Order: Part I. Configurational Contribution | Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for
manipulating the properties of alloys. However, existing modeling frameworks
are not sufficient to predict CSRO in multicomponent alloys (>3 components) in
an efficient and reliable manner. In this work, we developed a hybrid
computational thermodyn... | 2306.15384v2 |
2023-08-01 | A novel method of experimental determination of grain stresses and critical resolved shear stresses for slip and twin systems in a magnesium alloy | A novel original method of determination of stresses and critical resolved
shear stresses (CRSSs) using neutron diffraction was proposed. In this method,
based on the crystallite group method, the lattice strains were measured in
different directions and using different reflections hkl during uniaxial
deformation of ma... | 2308.00663v3 |
2023-08-06 | Anatomy of spin Hall effect in ferromagnetic metals | The spin Hall effect in nonmagnetic materials has been intensively studied
and became one of the most crucial spin-charge conversion mechanism in
spintronics. However, the spin Hall effect in ferromagnetic metals has been
less investigated and remains unclear. In this work, we investigate the spin
Hall effect in repres... | 2308.03111v1 |
2023-08-21 | Thermoelectric properties and electronic structure of Cr(Mo,V)Nx thin films studied by synchrotron and lab-based X-ray spectroscopy | Chromium-based nitrides are used in hard, resilient coatings, and show
promise for thermoelectric applications due to their combination of structural,
thermal, and electronic properties. Here, we investigated the electronic
structures and chemical bonding correlated to the thermoelectric properties of
epitaxially grown... | 2308.10750v2 |
2023-08-23 | Atomic scale understanding of initial Cu-Ni oxidation from machine-learning accelerated first-principles simulations and in situ TEM experiments | The development of accurate methods for determining how alloy surfaces
spontaneously restructure under reactive and corrosive environments is a key,
long-standing, grand challenge in materials science. Current oxidation models,
such as Cabrera-Mott, are based on macroscopic empirical knowledge that lacks
fundamental in... | 2308.11867v1 |
2023-09-02 | An Isotropic Discretization with Semi-implicit Approach for Phase Field Model of Alloy Solidification | Quantitative phase field models have been extensively used to study the
solidification behavior of alloys under different conditions. However, a
longstanding challenge of phase field models is the directional bias caused by
the discretization-induced lattice effects. In particular, widely used
discretization methods ma... | 2309.00836v1 |
2023-09-19 | The GeSn Alloy and its Optoelectronic Properties: A Critical Review of the Current Understanding | GeSn is nowadays recognized as a promising candidate to enable monolithic
on-chip Si photonics operating in the near-infrared (NIR) and short-wave
infrared (SWIR) wavelengths. The addition of Sn to the Ge lattice induces a
red-shift in the material bandgap, extending the absorption cut-off wavelength
towards the infrar... | 2309.10584v1 |
2023-09-24 | Alloy Informatics through Ab Initio Charge Density Profiles: Case Study of Hydrogen Effects in Face-Centered Cubic Crystals | Materials design has traditionally evolved through trial-error approaches,
mainly due to the non-local relationship between microstructures and properties
such as strength and toughness. We propose 'alloy informatics' as a machine
learning based prototype predictive approach for alloys and compounds, using
electron cha... | 2309.13673v1 |
2023-09-27 | Electronic Properties of B$_x$Al$_{1-x}$N Computed from GW Simulations | Ultra-wide bandgap (UWBG) materials such as AlN and BN hold great promise for
future power electronics due to their exceptional properties. They exhibit
large band gaps, high breakdown fields, high thermal conductivity, and high
mechanical strengths. AlN and BN have been extensively researched, however,
their alloys, B... | 2309.16050v2 |
2023-10-09 | Modeling the effects of varying Ti concentration on the mechanical properties of Cu-Ti alloys | The mechanical properties of Cu-Ti alloys have been characterized extensively
through experimental studies. However, a detailed understanding of why the
strength of Cu increases after a small fraction of Ti atoms is added to the
alloy is still missing. In this work, we address this question using density
functional the... | 2310.05415v1 |
2023-10-16 | Computational design of optimal heterostructures for $β$-Ga$_2$O$_3$ | Ga$_2$O$_3$ is a wide-bandgap material of interest for a wide variety of
devices, many of these requiring heterostructures, for instance to achieve
carrier confinement. A common method to create such heterostructures is to
alloy with In$_2$O$_3$ or Al$_2$O$_3$. However, the lattice constants of these
materials are sign... | 2310.10557v2 |
2023-10-17 | A method for crystallographic mapping of an alpha-beta titanium alloy with nanometre resolution using scanning precession electron diffraction and open-source software libraries | An approach for the crystallographic mapping of two-phase alloys on the
nanoscale using a combination of scanned precession electron diffraction and
open-source python libraries is introduced in this paper. This method is
demonstrated using the example of a two-phase alpha / beta titanium alloy. The
data was recorded u... | 2310.11395v3 |
2023-11-24 | Mechanism of charge transfer and electrostatic field fluctuations in high entropy metallic alloys | High entropy alloys present a new class of disordered metals which hold
promising prospects for the next generation of materials and technology.
However, much of the basic physics underlying these robust, multifunctional
materials -- and those of other, more generic forms of disordered matter --
still remain the subjec... | 2311.14463v1 |
2023-11-24 | In situ Imaging of Precipitate Formation in Additively Manufactured Al-Alloys by Scanning X-ray Fluorescence | A new family of high-strength Al-alloys has recently been developed, tailored
for the powder bed fusion-laser beam process. In these alloys, Mn, Cr and Zr
are incorporated in solid solution at amounts up to three times that of
equilibrium in the as-printed state. Mn and Cr-enriched precipitates that form
during printin... | 2311.14529v1 |
2023-11-28 | Sluggish and Chemically-Biased Interstitial Diffusion in Concentrated Solid Solution Alloys: Mechanisms and Methods | Interstitial diffusion is a pivotal process that governs the phase stability
and irradiation response of materials in non-equilibrium conditions. In this
work, we study sluggish and chemically-biased interstitial diffusion in Fe-Ni
concentrated solid solution alloys (CSAs) by combining machine learning (ML)
and kinetic... | 2311.16727v1 |
2023-11-28 | Local distortions of the crystal structure and their influence on the electronic structure and superconductivity of the high-entropy alloy (TaNb)0.67(HfZrTi)0.33 | Local distortions of the crystal structure and their influence on the
electronic structure, electron-phonon interaction, and superconductivity are
theoretically studied in the superconducting high-entropy alloy (HEA)
(TaNb)$_{0.67}$(HfZrTi)$_{0.33}$. Distortions of the crystal lattice are caused
by the relaxation of at... | 2311.16767v2 |
2024-01-11 | Accelerated Development of Multicomponent Alloys in Discrete Design Space Using Bayesian Multi-Objective Optimisation | Bayesian optimisation (BO) protocol based on Active Learning (AL) principles
has garnered significant attention due to its ability to efficiently optimise
black-box objective functions. This capability is a prerequisite for guiding
autonomous and high-throughput materials design and discovery processes.
However, its ap... | 2401.06106v1 |
2024-01-19 | An Experimental Estimation Method of Diffusion Coefficients in Ternary and Multicomponent Systems from a Single Diffusion Couple Profile | Until recently, it was textbook knowledge that the diffusion coefficients
could not be estimated in a multi-component system following the widely
practised diffusion couple method. The recently proposed constrained diffusion
couple methods need two intersecting diffusion paths in a multi-component space
with very well-... | 2401.10684v1 |
2024-01-25 | Effects of Chemical Short Range Order on Percolation in Binary Alloys | We develop a percolation model for face centered cubic binary alloys with
chemical short-range order (SRO) to account for chemical ordering/clustering
that occurs in nominally random solid solutions. We employ a Monte Carlo
lattice generation scheme that directly utilizes the first nearest neighbor
Warren-Cowley SRO pa... | 2401.13954v1 |
2024-01-30 | Effect of the growth temperature and the AlN mole fraction on In incorporation and properties of quaternary III-nitride layers grown by molecular beam epitaxy | Indium incorporation into wurtzite (0001)-oriented
In$_{x}$Al$_{y}$Ga$_{1-x-y}$N layers grown by plasma-assisted molecular beam
epitaxy was studied as a function of the growth temperature (565-635
$^{\circ}$C) and the AlN mole fraction (0.01 < y < 0.27). The layer
stoichiometry was determined by Rutherford backscatteri... | 2402.00581v1 |
2024-02-13 | Machine Learning Potential Powered Insights into the Mechanical Stability of Amorphous Li-Si Alloys | Understanding the mechanical properties of solid-state materials at the
atomic scale is crucial for developing novel materials. For example, amorphous
LiSi alloys are attractive anode materials for solid-state Li-ion batteries but
face mechanical instabilities due to significant volume variations with
changing Li conte... | 2402.08834v1 |
2024-02-29 | A-15 type superconducting hydride $La_4H_{23}$: Nanograined structure with low strain, strong electron-phonon interaction, and moderate level of nonadiabaticity | For seven decades by A-15 superconductors we meant metallic $A_3B$ alloys
(where A is a transition metal, and B is groups IIIB and IVB element)
discovered by Hardy and Hulm (Phys. Rev. 89, 884 (1953)). Nb3Ge exhibited the
highest superconducting transition temperature, $T_c = 23 K$, among these
alloys. One of these all... | 2402.19384v3 |
2024-03-04 | Interplay between alloying and tramp element effects on temper embrittlement in bcc iron: DFT and thermodynamic insights | The details of the temper embrittlement mechanism in steels caused by
impurities are unknown. Especially from an atomistic point of view, there are
still open questions regarding their interactions with alloying elements such
as Ni, Cr, and Mo. Therefore, we used density functional theory to investigate
the segregation... | 2403.02186v1 |
2024-03-22 | Efficient first principles based modeling via machine learning: from simple representations to high entropy materials | High-entropy materials (HEMs) have recently emerged as a significant category
of materials, offering highly tunable properties. However, the scarcity of HEM
data in existing density functional theory (DFT) databases, primarily due to
computational expense, hinders the development of effective modeling strategies
for co... | 2403.15579v1 |
2024-04-01 | Electronic structure and thermoelectric properties of epitaxial Sc1-xVxNy thin films grown on MgO(001) | The electronic structure of Sc1-xVxNy epitaxial films with different alloying
concentrations of V are investigated with respect to effects on thermoelectric
properties. Band structure calculations on Sc0.75V0.25N indicate that V 3d
states lie in the band gap of the parent ScN compound in the vicinity of the
Fermi level... | 2404.01417v1 |
2024-04-12 | Lowering the Exponential Wall: Accelerating High-Entropy Alloy Catalysts Screening using Local Surface Energy Descriptors from Neural Network Potentials | Computational screening is indispensable for the efficient design of
high-entropy alloys (HEAs), which hold great potential for catalytic
applications. However, the chemical space of HEAs is exponentially vast with
respect to the number of constituent elements, and even screening calculations
using machine learning pot... | 2404.08413v1 |
2024-04-15 | Martensite decomposition kinetics in additively manufactured Ti-6Al-4V alloy: in-situ characterisation and phase-field modelling | Additive manufacturing of Ti-6Al-4V alloy via laser powder-bed fusion leads
to non-equilibrium $\alpha'$ martensitic microstructures, with high strength
but poor ductility and toughness. These properties may be modified by heat
treatments, whereby the $\alpha'$ phase decomposes into equilibrium
$\alpha+\beta$ structure... | 2404.09806v1 |
1995-02-24 | Model for the thermal conductivity of a quasicrystalline alloy | We present a simple model for the observed temperature dependence of the
thermal conductivity of AlPdMn (Chernikov et al, Phys.Rev.B vol.51,
(1995),153). We account for the low temperature data, upto and including the
plateau of the thermal conductivity, and discuss the similarities and the
differences between the quas... | 9502105v1 |
1997-01-20 | Kondo Effect in a Metal with Correlated Conduction Electrons | The large-degeneracy expansion for dilute magnetic alloys is extended to
account for conduction electrons interactions. Particular attention is paid to
the renormalization of the hybridization vertex which affects the low-energy
excitations. As a first example, we calculate the enhanced characteristic
energy $k_BT_0$ i... | 9701137v1 |
1997-06-24 | An Extended Anderson Model that shows Decreasing Resistivity with Decreasing Temperature | The resistivity for an extended two channel Anderson model is calculated.
When the temperature decreases, it decreases logarithmically, and has T^1/2
anomaly at very low temperatures, as seen in some dilute U alloys. The
single-particle and the spin excitation spectra are also calculated. | 9706241v1 |
1999-08-10 | Critical adsorption near edges | Symmetry breaking surface fields give rise to nontrivial and long-ranged
order parameter profiles for critical systems such as fluids, alloys or magnets
confined to wedges. We discuss the properties of the corresponding universal
scaling functions of the order parameter profile and the two-point correlation
function an... | 9908155v1 |
2000-05-24 | First order transition from ferro- to antiferromagnetism in CeFe$_2$ based pseudobinary alloys | We present results of ac susceptibility measurements highlighting the
presence of thermal hysteresis and phase coexistence across the ferro-to
antiferromagnetic transition in various CeFe$_2$ based pseudobinary systems.
These results indicate that the ferro-to antiferromagnetic transition in these
systems is first orde... | 0005399v1 |
2001-01-25 | Specific heat of a Fermi system near ferromagnetic quantum phase transition | We calculate the specific heat for an interacting Fermi system near the
ferromagnetic phase transition using the Renormalization Group method. The
temperature dependence of the specific heat present for dimension D=3 a
logarithmic dependence which shows that the fermionic excitations reaches a non
- Fermi behavior. The... | 0101392v1 |
2003-11-06 | Alloy effects in GaInN/GaN heterostructures | We show that the large band offsets between GaN and InN and the heavy carrier
effective masses preclude the use of the Virtual Crystal Approximation to
describe the electronic structure of Ga_(1-x)In_(x)N/GaN heterostructures while
this approximation works very well for the Ga_(1-x)In_(x)As/GaAs
heterostructures. | 0311133v1 |
2004-06-11 | Disorder- and correlation-driven metal-insulator transitions | Metal-insulator transitions driven by disorder (Delta) and/or by electron
correlations (U) are investigated within the Anderson-Hubbard model with local
binary-alloy disorder using a simple but consistent mean-field approach. The
Delta-U phase diagram is derived and discussed for T=0 and finite temperatures. | 0406266v2 |
2004-07-26 | Magnetic transition in Ni-Pt alloy Systems : Experiment and Theory | We report here the preparation and measurements on the susceptibility, sound
velocity and internal friction for Ni-Pt systems. We then compare these
experimental results with the first principle theoretical predictions and show
that there is reasonable agreement with experiment and theory. | 0407661v1 |
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