publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
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2022-06-23 | Microstructural Design via Spinodal-Mediated Phase Transformation Pathways in High-Entropy Alloys (HEAs) using Phase-Field Modelling | Understanding the phase transformation pathways (PTPs) and microstructural
evolution in multi-phase HEAs will aid alloy and process designs to tailor the
microstructures for specific engineering applications. In this work, we study
microstructural evolution in two-phase HEAs where a disordered parent phase
separates in... | 2206.11983v1 |
2022-07-08 | Ab-Initio Simulation of Field Evaporation | A new simulation approach of field evaporation is presented. The model
combines classical electrostatics with molecular dynamics (MD) simulations.
Unlike previous atomic-level simulation approaches, our method does not rely on
an evaporation criterion based on thermal activation theory, instead,
electric-field-induced ... | 2207.03958v2 |
2022-07-17 | Understanding Mechanical Characteristics of FeNiCrCoCu HEA in Nanoscale Laser Powder Bed Fusion via Molecular Dynamics | The concept of alloying multiple principal elements at high concentrations
has led to the development of High Entropy Alloys (HEAs) with exceptional
mechanical properties, making them the focus of major recent scientific
endeavors. Geometrically complex HEAs with tailored microstructural
characteristics can be produced... | 2207.08091v1 |
2022-07-11 | Analysis and design of bistable and thermally reversible metamaterials inspired by shape-memory alloys | In this work, we study lattice structures that exhibit a bistable behavior,
i. e., they can snap from one stable state to another, and are also completely
reversible, capable of reverting back to its original state through a heat
treatment. We design this behavior by constructing lattice structures using
networks of no... | 2207.08722v1 |
2022-07-30 | Atomistic simulations of ductile failure in a b.c.c. high entropy alloy | Ductile failure is studied in a bcc HfNbTaZr High Entropy Alloy (HEA) with a
pre-existing void. Using molecular dynamics simulations of uniaxial tensile
tests, we explore the effect of void radius on the elastic modulus and yield
stress. The elastic modulus scales with porosity as in closed-cell foams. The
critical str... | 2208.00234v1 |
2022-08-18 | A systematic study of spin-dependent recombination in GaAs$_{1-x}$N$_x$ as a function of nitrogen content | A systematic study of spin-dependent recombination (SDR) under steady-state
optical pumping conditions in dilute nitride semiconductors as a function of
nitrogen content is reported. The alloy content is determined by a fit of the
photoluminescence (PL) intensity using a Roosbroeck-Shockley relation and
verified by a s... | 2208.08785v1 |
2022-08-26 | Second-order topological magneto-optical effects in noncoplanar antiferromagnets | The second-order magneto-optical effects, represented by Voigt and
Sch\"{a}fer-Hubert effects, are effective methods to detect the spin textures
in antiferromagnets, whereas the previous studies are usually limited to
collinear antiferromagnets. In noncollinear antiferromagnets, the spin textures
characterized by spin ... | 2208.12638v1 |
2022-08-28 | High entropy van der Waals materials (Review article) | By breaking the restrictions on traditional alloying strategy, the high
entropy concept has promoted the exploration of the central area of phase
space, thus broadening the horizon of alloy exploitation. This review
highlights the marriage of the high entropy concept and van der Waals systems
to form a new family of ma... | 2208.13313v1 |
2022-08-29 | Room temperature spin-orbit torque efficiency and magnetization switching in SrRuO3-based heterostructures | Spin-orbit torques (SOTs) from transition metal oxides (TMOs) in conjunction
with magnetic materials have recently attracted tremendous attention for
realizing high-efficient spintronic devices. SrRuO3 is a promising candidate
among TMOs due to its large and tunable SOT-efficiency as well as high
conductivity and chemi... | 2208.13574v1 |
2022-09-01 | Computing Grain Boundary 'Phase' Diagrams | Grain boundaries (GBs) can be treated as two-dimensional (2-D) interfacial
phases (also called 'complexions') that can undergo interfacial phase-like
transitions. As bulk phase diagrams and calculation of phase diagram (CALPHAD)
methods are a foundation for modern materials science, we propose to extend
them to GBs to ... | 2209.00754v1 |
2022-09-08 | Effects of the local chemical environment on vacancy diffusion in multi-principal element alloys | Multi-principal element alloys (MPEAs) are exciting systems showing
remarkable properties compared to conventional materials due to their
exceedingly large compositional space and spatially varying chemical
environment. However, predicting fundamental properties from the local chemical
environment is challenging due to... | 2209.04010v1 |
2022-09-21 | Classical and Machine Learning Interatomic Potentials for BCC Vanadium | BCC transition metals (TMs) exhibit complex temperature and strain-rate
dependent plastic deformation behaviour controlled by individual crystal
lattice defects. Classical empirical and semi-empirical interatomic potentials
have limited capability in modelling defect properties such as the screw
dislocation core struct... | 2209.12322v1 |
2022-10-05 | Magnetic, structural and magnetocaloric properties of Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$H$_{x}$ hydrides | At 300 K, Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$H$_{x}$ hydrides crystallize
sequentially with increasing H concentration in various structures related to a
lowering of the cubic MgCu$_{2}$ type structure of the parent alloy: cubic C1,
monoclinic M1, cubic C2, monoclinic M2, cubic C3, orthorhombic O. Above 300 K,
they undergo a f... | 2210.02262v1 |
2022-10-09 | Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials | Data-driven interatomic potentials have emerged as a powerful class of
surrogate models for {\it ab initio} potential energy surfaces that are able to
reliably predict macroscopic properties with experimental accuracy. In
generating accurate and transferable potentials the most time-consuming and
arguably most importan... | 2210.04225v2 |
2022-10-11 | Influence of chemistry and structure on interfacial segregation in NbMoTaW with high-throughput atomistic simulations | Refractory multi-principal element alloys exhibiting promising mechanical
properties such as excellent strength retention at elevated temperatures have
been attracting increasing attention. Although their inherent chemical
complexity is considered a defining feature, a challenge arises in predicting
local chemical orde... | 2210.05654v2 |
2022-10-17 | The electronic disorder landscape of mixed halide perovskites | Bandgap tunability of lead mixed-halide perovskites makes them promising
candidates for various applications in optoelectronics since they exhibit sharp
optical absorption onsets despite the presence of disorder from halide
alloying. Here we use localization landscape theory to reveal that the static
disorder due to co... | 2210.08705v1 |
2022-10-20 | Kinetics of transformation, border of metastable miscibility gap in Fe-Cr alloy and limit of Cr solubility in iron at 858 K | The study was aimed at determination of the position of the Fe-rich border of
the metastable miscibility gap (MMG) and of the solubility limit of Cr in iron
at 858 K. Towards this end a Fe73.7Cr26.3 alloy was isothermally annealed at
858 K in vacuum up to 8144 hours and M\"ossbauer spectra were recorded at room
tempera... | 2210.11550v1 |
2022-10-25 | Ab-initio Prediction of Ultra-Wide Band Gap B$_x$Al$_{1-x}$N Materials | Ultra-wide band gap (UWBG) materials are poised to play an important role in
the future of power electronics. Devices made from UWBG materials are expected
to operate at higher voltages, frequencies, and temperatures than current
silicon and silicon carbide based devices; and can even lead to significant
miniaturizatio... | 2210.14375v4 |
2022-10-30 | The creep deformation of a new nickel-base alloy-by-design studied using synchrotron X-ray diffraction | Understanding the creep mechanisms and deformation response at different
stresses and temperatures is crucial for design using nickel-base superalloys
for high-temperature applications. In this study, the creep behaviour of a
newly designed superalloy (nominated Alloy 11) at different stress and
temperature was systema... | 2210.16840v2 |
2022-11-05 | Designing magnetic properties in CrSBr through hydrostatic pressure and ligand substitution | The ability to control magnetic properties of materials is crucial for
fundamental research and underpins many information technologies. In this
context, two-dimensional materials are a particularly exciting platform due to
their high degree of tunability and ease of implementation into nanoscale
devices. Here we repor... | 2211.02788v1 |
2022-11-07 | Solidification of the Glass-Forming Al86Ni2Co6Gd6 Melt under High Pressure | High pressures allow the synthesis of new metastable compounds that remain
intact for a sufficiently long time at normal conditions. Until now, it has not
been fully understood how pressure, glass-forming ability and solidification of
liquids are interconnected. We have investigated the structure of the
glass-forming e... | 2211.03513v1 |
2022-11-15 | Tunable magnetic and magnetocaloric properties by thermal annealing in ErCo2 atomized particles | Processing magnetocaloric materials into magnetic refrigerants with
appropriate shapes is essential for the development of magnetic refrigeration
systems. In this context, the impact of processing on the physical properties
of magnetocaloric materials is one of the important issues. Here, we
investigate the crystallogr... | 2211.08069v1 |
2022-11-17 | Short-range order and compositional phase stability in refractory high-entropy alloys via first principles theory and atomistic modelling: NbMoTa, NbMoTaW and VNbMoTaW | Using an all-electron, first principles, Landau-type theory, we study the
nature of short-range order and compositional phase stability in equiatomic
refractory high entropy alloys, NbMoTa, NbMoTaW, and VNbMoTaW. We also
investigate selected binary subsystems to provide insight into the physical
mechanisms driving orde... | 2211.09911v3 |
2022-11-22 | Accelerated Solutions of Coupled Phase-Field Problems using Generative Adversarial Networks | Multiphysics problems such as multicomponent diffusion, phase transformations
in multiphase systems and alloy solidification involve numerical solution of a
coupled system of nonlinear partial differential equations (PDEs). Numerical
solutions of these PDEs using mesh-based methods require spatiotemporal
discretization... | 2211.12084v2 |
2022-11-24 | Short-ranged ordering for improved mean-field simulation of disordered media: insights from refractory-metal high-entropy alloy carbonitrides | Multi-principal element materials (MPEMs) have been attracting a rapidly
growing interest due to their exceptional performance under extreme conditions,
from cryogenic conditions to extreme-high temperatures and pressures. Despite
the simple conceptual premise behind their formation, computational
high-throughput first... | 2211.13805v1 |
2022-12-05 | Disordered Hyperuniform Solid State Materials | Disordered hyperuniform (DHU) states are recently discovered exotic states of
condensed matter. DHU systems are similar to liquids or glasses in that they
are statistically isotropic and lack conventional long-range translational and
orientational order. On the other hand, they completely suppress normalized
infinite-w... | 2212.02464v1 |
2023-01-04 | A computationally efficient and mechanically compatible multi-phase-field model applied to coherently stressed three-phase solids | Engineering alloys generally exhibit multi-phase microstructures. For
simulating their microstructure evolution during solid-state phase
transformation, CALPHAD-guided multi-phase-field models coupled with
micro-mechanics have proven to be a reliable simulation tool. Nevertheless,
their efficiency and accuracy still de... | 2301.01747v1 |
2023-01-09 | Multiscale simulations of growth-dominated Sb$_2$Te phase-change material for non-volatile photonic applications | Chalcogenide phase-change materials (PCMs) are widely applied in electronic
and photonic applications, such as non-volatile memory and neuro-inspired
computing. Doped Sb$_2$Te alloys are now gaining increasing attention for
on-chip photonic applications, due to their growth-driven crystallization
features. However, it ... | 2301.03146v2 |
2023-01-20 | Simulation of dendritic-eutectic growth with the phase-field method | Solidification is an important process in many alloy processing routes. The
solidified microstructure of alloys is usually made up of dendrites, eutectics
or a combination of both. The evolving morphologies are largely determined by
the solidification process and thus many materials properties are dependent on
the proc... | 2301.08593v2 |
2023-01-25 | Bioabsorbable WE43 Mg alloy wires modified by continuous plasma-electrolytic oxidation for implant applications. Part I: processing, microstructure and mechanical properties | In our work, a novel processing strategy for the continuous fabrication and
surface modification of wires from Magnesium alloy WE43 by means of
plasma-electrolytic oxidation (PEO) is presented. In the first step, wires with
a strong basal texture and small grain size ($\approx$ 1 $\mu$m) were
manufactured by combined c... | 2301.10479v1 |
2023-01-26 | Metalorganic Chemical Vapor Deposition of \b{eta}-(AlxGa1-x)2O3 thin films on (001) \b{eta}-Ga2O3 substrates | Phase pure \b{eta}-(AlxGa1-x)2O3 thin films are grown on (001) oriented
\b{eta}-Ga2O3 substrates via metalorganic chemical vapor deposition (MOCVD). By
systematically tuning the precursor molar flow rates, the epitaxial growth of
coherently strained \b{eta}-(AlxGa1-x)2O3 films are demonstrated with up to 25%
Al composi... | 2301.10897v1 |
2023-01-27 | Machine-guided Design of Oxidation Resistant Superconductors for Quantum Information Applications | Decoherence in superconducting qubits has long been attributed to two level
systems arising from the surfaces and interfaces present in real devices. A
recent significant step in reducing decoherence was the replacement of
superconducting niobium by superconducting tantalum, resulting in a tripling of
transmon qubit li... | 2301.11543v1 |
2023-01-27 | A ferromagnetic Eu-Pt surface compound grown below hexagonal boron nitride | One of the fundamental applications for monolayer-thick 2D materials is their
use as protective layers of metal surfaces and in-situ intercalated reactive
materials in ambient conditions. Here we investigate the structural,
electronic, and magnetic properties, as well as the chemical stability in air
of a very reactive... | 2301.11837v2 |
2023-02-17 | Complex strengthening mechanisms in nanocrystalline Ni-Mo alloys revealed by a machine-learning interatomic potential | A nanocrystalline metal's strength increases significantly as its grain size
decreases, a phenomenon known as the Hall-Petch relation. Such relation,
however, breaks down when the grains become too small. Experimental studies
have circumvented this problem in a set of Ni-Mo alloys by stabilizing the
grain boundaries (G... | 2302.08698v1 |
2023-03-03 | Machine learning of twin/matrix interfaces from local stress field | Twinning is an important deformation mode in plastically deformed hexagonal
close-packed materials. The extremely high twin growth rates at the nanoscale
make atomistic simulations an attractive method for investigating the role of
individual twin/matrix interfaces such as twin boundaries and basal-prismatic
interfaces... | 2303.02247v1 |
2023-03-15 | Metallurgical synthesis methods for Mg-Al-Ca scientific model materials | Mg-based alloys are industrially used for structural applications, both as
solid solutions alloys and as composites containing intermetallic compounds.
However, a further development in terms of mechanical properties requires the
investigation of underlying causalities between synthesis, processing and
microstructure t... | 2303.08523v1 |
2023-03-16 | Morphological stability of solid-liquid interfaces under additive manufacturing conditions | Understanding rapid solidification behavior at velocities relevant to
additive manufacturing (AM) is critical to controlling microstructure
selection. Although in-situ visualization of solidification dynamics is now
possible, systematic studies under AM conditions with microstructural outcomes
compared to solidificatio... | 2303.09137v1 |
2023-03-24 | A multi-stage, first-order phase transition in LaFe11.8Si1.2: interplay between the structural, magnetic and electronic degrees of freedom | Alloys with a first-order magnetic transition are central to solid-state
refrigeration technology, sensors and actuators, or spintronic devices. The
discontinuous nature of the transition in these materials is a consequence of
the coupling between the magnetic, electronic and structural subsystems, but in
a real experi... | 2303.13836v2 |
2023-04-12 | The emergence of interface states in graphene/transition metal dichalcogenides heterostructure with lateral interface | The relative strength of different proximity spin-orbit couplings in graphene
on transition metal dichalcogenides (TMDC) can be tuned via the metal
composition in the TMDC layer. While Gr/MoSe$_2$, has a normal gap, proximity
to WSe$_2$ instead leads to valley-Zeeman-driven inverted bands. Although the
$\mathbb{Z}_2$ i... | 2304.06086v1 |
2023-04-18 | A machine learning framework for quantifying chemical segregation and microstructural features in atom probe tomography data | Atom probe tomography (APT) is ideally suited to characterize and understand
the interplay of chemical segregation and microstructure in modern
multicomponent materials. Yet, the quantitative analysis typically relies on
human expertise to define regions of interest. We introduce a computationally
efficient, multistage... | 2304.08761v1 |
2023-05-03 | Microwave loss characterization using multi-mode superconducting resonators | Measuring the losses arising from different materials and interfaces is
crucial to improving the coherence of superconducting quantum circuits.
Although this has been of interest for a long time, current studies can either
only provide bounds to those losses, or require several devices for a complete
characterization. ... | 2305.01872v1 |
2023-06-09 | Deformation-induced homogenization of the multi-phase senary high-entropy alloy MoNbTaTiVZr processed by high-pressure torsion | Dendritic microstructures are frequently observed in as-solidified refractory
high-entropy alloys (RHEAs), and their homogenization typically requires a
long-term heat treatment at extremely high temperatures. High-pressure torsion
(HPT) has been shown to be capable of mixing immiscible systems at room
temperature, and... | 2306.05711v1 |
2023-06-13 | Analysis of hydrogen diffusion in the three stage electro-permeation test | The presence of hydrogen traps within a metallic alloy influences the rate of
hydrogen diffusion. The electro-permeation (EP) test can be used to assess
this: the permeation of hydrogen through a thin metallic sheet is measured by
suitable control of hydrogen concentration on the front face and by recording
the flux of... | 2306.07666v1 |
2023-06-17 | Machine learning search for stable binary Sn alloys with Na, Ca, Cu, Pd, and Ag | We present our findings of a large-scale screening for new synthesizable
materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these
systems was motivated by the known richness of M-Sn properties with potential
applications in energy storage, electronics packaging, and superconductivity.
For the sys... | 2306.10223v3 |
2023-06-19 | Substitutional Alloying Using Crystal Graph Neural Networks | Materials discovery, especially for applications that require extreme
operating conditions, requires extensive testing that naturally limits the
ability to inquire the wealth of possible compositions. Machine Learning (ML)
has nowadays a well established role in facilitating this effort in systematic
ways. The increasi... | 2306.10766v1 |
2023-06-21 | An Analytical Model to Quantify the Local Lattice Distortion of Refractory High Entropy Alloys | Local lattice distortion (LLD) of high entropy alloys (HEAs) especially
refractory HEAs, which is different from one lattice site to another,
determines the mechanical properties of HEAs such as yield strength and
radiation resistance, and is crucial to modulating catalytic activity of HEAs
via the atomic strain. In pa... | 2306.11959v1 |
2023-06-27 | Non-invasive digital etching of van der Waals semiconductors | The capability to finely tailor material thickness with simultaneous atomic
precision and non-invasivity would be useful for constructing quantum platforms
and post-Moore microelectronics. However, it remains challenging to attain
synchronized controls over tailoring selectivity and precision. Here we report
a protocol... | 2306.15139v1 |
2023-07-03 | Yielding transition of amorphous solids in the presence of aspherical impurities | Understanding the mechanical properties of amorphous solids has been a field
of intense research not only for the zoo of interesting phenomena one observes
once these solids are subjected to external deformations but also for their
importance in industrial applications. Amorphous solids are known to have
higher yield s... | 2307.01002v1 |
2023-08-01 | Dose and compositional dependence of irradiation-induced property change in FeCr | Ferritic/martensitic steels will be used as structural components in next
generation nuclear reactors. Their successful operation relies on an
understanding of irradiation-induced defect behaviour in the material. In this
study, Fe and FeCr alloys (3-12%Cr) were irradiated with 20 MeV Fe-ions at 313
K to doses ranging ... | 2308.00771v2 |
2023-08-05 | FAST: Font-Agnostic Scene Text Editing | Scene Text Editing (STE) is a challenging research problem, and it aims to
modify existing texts in an image while preserving the background and the font
style of the original text of the image. Due to its various real-life
applications, researchers have explored several approaches toward STE in recent
years. However, ... | 2308.02905v1 |
2023-08-06 | Superconductivity near the Mott-Ioffe-Regel limit in the high-entropy alloy superconductor (ScZrNb)$_{1-x}$(RhPd)$_x$ with a CsCl-type lattice | Theoretical analysis of the electronic structure of the high-entropy-type
superconductor (ScZrNb)$_{1-x}$(RhPd)$_x$, $x \in (0.35, 0.45)$ is presented.
The studied material is a partially ordered CsCl-type structure, with two
sublattices, randomly occupied by Sc, Zr, Nb (first sublattice) and Nb, Rh, and
Pd (second sub... | 2308.03153v1 |
2023-08-10 | Predictions and correlation analyses of Ellingham diagrams in binary oxides | Knowing oxide-forming ability is vital to gain desired or avoid deleterious
oxides formation through tuning oxidizing environment and materials chemistry.
Here, we have conducted a comprehensive thermodynamic analysis of 137 binary
oxides using the presently predicted Ellingham diagrams. It is found that the
active ele... | 2308.05837v1 |
2023-08-30 | Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams | In the search for novel intermetallic ternary alloys, much of the effort goes
into performing a large number of ab-initio calculations covering a wide range
of compositions and structures. These are essential to build a reliable convex
hull diagram. While density functional theory (DFT) provides accurate
predictions fo... | 2308.15907v1 |
2023-08-30 | Chemical heterogeneity enhances hydrogen resistance in high-strength steels | When H, the lightest, smallest and most abundant atom in the universe, makes
its way into a high-strength alloy (>650 MPa), the material's load-bearing
capacity is abruptly lost. This phenomenon, known as H embrittlement, was
responsible for the catastrophic and unpredictable failure of large engineering
structures in ... | 2308.16048v1 |
2023-09-02 | A Boosted Machine Learning Framework for the Improvement of Phase and Crystal Structure Prediction of High Entropy Alloys Using Thermodynamic and Configurational Parameters | The reason behind the remarkable properties of High-Entropy Alloys (HEAs) is
rooted in the diverse phases and the crystal structures they contain. In the
realm of material informatics, employing machine learning (ML) techniques to
classify phases and crystal structures of HEAs has gained considerable
significance. In t... | 2309.00993v2 |
2023-09-16 | A Modelling study of Electron transport in GaN/AlGaN superlattices using Monte Carlo simulation | Electron transport in GaN/AlxGa1-xN superlattices is investigated using a
single particle Monte Carlo approach. To establish the band structure required
GaN, AlN and their ternary alloy are investigated using a single electron Monte
Carlo approach and a 3-band approximation to the full band structure. The
interplay of ... | 2309.09029v1 |
2023-09-24 | Approaching Ferrite-Based Exchange-Coupled Nanocomposites as Permanent Magnets | During the past decade, CoFe2O4 (hard)/Co-Fe alloy (soft) magnetic
nanocomposites have been routinely prepared by partial reduction of CoFe2O4
nanoparticles. Monoxide (i.e., FeO or CoO) has often been detected as a
byproduct of the reduction, although it remains unclear whether the formation
of this phase occurs during... | 2309.13729v1 |
2023-09-29 | Magnetism, transport and atomic structure of amorphous binary YxCo1-x alloys | Sputtered thin films of binary YxCo1-x with 0 < x < 0.54 and thickness 15 nm
are investigated to help understand the ferromagnetism of cobalt in amorphous
rare-earth cobalt alloys. The magnetic moment per cobalt falls to zero at x0 =
0.50, where the appearance of magnetism is marked by a para-process with a
dimensionle... | 2309.16996v1 |
2023-10-02 | Harnessing the Power of Multi-Lingual Datasets for Pre-training: Towards Enhancing Text Spotting Performance | The adaptation capability to a wide range of domains is crucial for scene
text spotting models when deployed to real-world conditions. However, existing
state-of-the-art (SOTA) approaches usually incorporate scene text detection and
recognition simply by pretraining on natural scene text datasets, which do not
directly... | 2310.00917v4 |
2023-10-07 | FEcMD: A multi-physics and multi-scale computational program for electron emission characteristics dynamically coupled with atomic structure in metal nano-emitters | Field emission coupled with molecular dynamics simulation (FEcMD) software
package is a computational tool for studying the electron emission
characteristics and the atomic structure evolution of micro- and
nano-protrusions made of pure metals or multi-component alloys by means of
multi-physics and multi-scale methodol... | 2310.04751v1 |
2023-10-09 | Efficient Modeling and Simulation of Chemo-Elasto-Plastically Coupled Battery Active Particles | As an anode material for lithium-ion batteries, amorphous silicon offers a
significantly higher energy density than the graphite anodes currently used.
Alloying reactions of lithium and silicon, however, induce large deformation
and lead to volume changes up to 300%. We formulate a thermodynamically
consistent continuu... | 2310.05440v2 |
2023-10-11 | Mid-Infrared Detectors and Imagers Integrating All-Group IV Nanowires | Cost-effective mid-wave infrared (MWIR) optoelectronic devices are of utmost
importance to a plethora of applications such as night vision, thermal sensing,
autonomous vehicles, free-space communication, and spectroscopy. To this end,
leveraging the ubiquitous silicon-based processing has emerged as a powerful
strategy... | 2310.07833v1 |
2023-10-19 | Discovering Novel Halide Perovskite Alloys using Multi-Fidelity Machine Learning and Genetic Algorithm | Expanding the pool of stable halide perovskites with attractive
optoelectronic properties is crucial to addressing current limitations in their
performance as photovoltaic (PV) absorbers. In this article, we demonstrate how
a high-throughput density functional theory (DFT) dataset of halide perovskite
alloys can be use... | 2310.13153v1 |
2023-10-31 | Unlocking ultrastrong high-temperature ceramics: Beyond Equimolar Compositions in High Entropy Nitrides | Traditionally, increasing compositional complexity and chemical diversity of
high entropy alloy ceramics whilst maintaining a stable single-phase solid
solution has been a primary design strategy for the development of new
ceramics. However, only a handful have shown properties that justify the
increased alloying conte... | 2310.20441v2 |
2023-11-03 | Alloying Effects on the Microstructure and Properties of Laser Additively Manufactured Tungsten Materials | A large body of literature within the additive manufacturing (AM) community
has focused on successfully creating stable tungsten (W) microstructures due to
significant interest in its application for extreme environments. However,
solidification cracking and additional embrittling features at grain boundaries
have resu... | 2311.02034v1 |
2023-11-12 | Probing the superconducting pairing of the La$_{4}$Be$_{33}$Pt$_{16}$ alloy via muon-spin spectroscopy | We report a study of the superconducting pairing of the noncentrosymmetric
La$_{4}$Be$_{33}$Pt$_{16}$ alloy using muon-spin rotation and relaxation
({\textmu}SR) technique. Below $T_c = 2.4$ K, La$_{4}$Be$_{33}$Pt$_{16}$
exhibits bulk superconductivity (SC), here characterized by heat-capacity and
magnetic-susceptibili... | 2311.06841v1 |
2023-11-06 | Performance Prediction of Data-Driven Knowledge summarization of High Entropy Alloys (HEAs) literature implementing Natural Language Processing algorithms | The ability to interpret spoken language is connected to natural language
processing. It involves teaching the AI how words relate to one another, how
they are meant to be used, and in what settings. The goal of natural language
processing (NLP) is to get a machine intelligence to process words the same way
a human bra... | 2311.07584v1 |
2023-11-21 | Ab initio framework for deciphering trade-off relationships in multi-component alloys | While first-principles methods have been successfully applied to characterize
individual properties of multi-principal element alloys (MPEA), their use to
search for optimal trade-offs between competing properties is hampered by high
computational demands. In this work, we present a novel framework to explore
Pareto-op... | 2311.12642v1 |
2023-12-01 | Hydrogen-induced switching of perpendicular magnetic anisotropy in amorphous ferrimagnetic thin films | Unraveling the mechanisms responsible for perpendicular magnetic anisotropy
(PMA) in amorphous rare earth-transition metal alloys has proven challenging,
primarily due to the intrinsic complexity of the amorphous structure. Here, we
investigated the atomic origin of PMA by applying an approach of voltage-driven
hydroge... | 2312.00643v1 |
2023-12-22 | FeMnNiAlCr High Entropy Alloys with High-Efficiency Surface Oxide Solar Absorbers for Concentrating Solar Power Systems | High entropy alloys (HEAs) have attracted substantial interest in recent
years. Thus far, most investigations have focused on their applications as
structural materials rather than functional materials. In this paper, we show
that FeMnNiAlCr HEAs can potentially be applied as both a structural and
functional material f... | 2312.15076v1 |
2024-01-09 | Coexistence of large anomalous Nernst effect and large coercive force in amorphous ferrimagnetic TbCo alloy films | The Anomalous Nernst Effect (ANE) has garnered significant interest for
practical applications, particularly in energy harvesting and heat flux
sensing. For these applications, it is crucial for the module to operate
without an external magnetic field, necessitating a combination of a large ANE
and a substantial coerci... | 2401.04445v1 |
2024-01-10 | Exploring the formation of gold/silver nanoalloys with gas-phase synthesis and machine-learning assisted simulations | While nanoalloys are of paramount scientific and practical interests, the
main processes leading to their formation are still poorly understood. Key
structural features in the alloy systems, including crystal phase, chemical
ordering, and morphology, are challenging to control at the nanoscale, making
it difficult to t... | 2401.05106v1 |
2024-01-23 | Splitting Instability in Superalloys: A Phase-Field Study | Precipitation-strengthened alloys, such as Ni-base, Co-base and Fe-base
superalloys, show the development of dendrite-like precipitates in the solid
state during aging at near-$\gamma^{\prime}$ solvus temperatures. These
features arise out of a diffusive instability wherein, due to the point effect
of diffusion, morpho... | 2401.13151v1 |
2024-01-29 | Atomistic-Level Analysis of Nanoindentation-Induced Plasticity in Arc--Melted NiFeCrCo Alloys: The role of stacking faults | Concentrated solid solution alloys (CSAs) have attracted attention for their
promising properties; however, current manufacturing methods face challenges in
complexity, high costs, and limited scalability, raising concerns about
industrial viability. The prevalent technique, arc melting, yields high-purity
samples with... | 2401.16065v1 |
2024-02-01 | Element-specific and high-bandwidth ferromagnetic resonance spectroscopy with a coherent, extreme ultraviolet (EUV) source | We developed and applied a tabletop, ultrafast, high-harmonic generation
(HHG) source to measure the element-specific ferromagnetic resonance (FMR) in
ultra-thin magnetic alloys and multilayers on an opaque Si substrate. We
demonstrate a continuous wave bandwidth of 62 GHz, with promise to extend to
100 GHz or higher. ... | 2402.00783v1 |
2024-02-09 | Maximizing Consistent Force Output for Shape Memory Alloy Artificial Muscles in Soft Robots | Soft robots have immense potential given their inherent safety and
adaptability, but challenges in soft actuator forces and design constraints
have limited scaling up soft robots to larger sizes. Electrothermal shape
memory alloy (SMA) artificial muscles have the potential to create these large
forces and high displace... | 2402.06201v1 |
2024-02-23 | Ubiquitous short-range order in multi-principal element alloys | Recent research in multi-principal element alloys (MPEAs) has increasingly
focused on the exploration and exploitation of short-range order (SRO) to
enhance material performance. However, the understanding of SRO formation and
the precise tuning of it within MPEAs remains poorly understood, limiting the
comprehension o... | 2402.15305v1 |
2024-02-27 | Improved understanding of the growth of blocky alpha in welded Zircaloy-4 | Zirconium alloys are widely used in nuclear reactors as fuel cladding
materials. Fuel cladding is used to contain the nuclear fuel and cladding tubes
are typically sealed using welds. Welding of zirconium alloys can result in
changes in the local microstructure, with the potential to grow so called
'blocky {\alpha}' gr... | 2402.17093v1 |
2024-03-12 | Grain growth competition and formation of grain boundaries during solidification of hcp alloys | Grain growth competition during directional solidification of a polycrystal
with hexagonal (hcp) symmetry (Mg-1wt%Gd alloy) is studied by phase-field
modeling, exploring the effect of the temperature gradient G on the resulting
grain boundary (GB) orientation selection. Results show that selection
mechanisms and scalin... | 2403.07416v2 |
2024-03-17 | Microstructural and Mechanistic Insights into the Tension-Compression Asymmetry of Rapidly Solidified Fe-Cr Alloys: A Phase Field and Strain Gradient Plasticity Study | Rapid solidification in Additively Manufactured (AM) metallic materials
results in the development of significant microscale internal stresses, which
are attributed to the printing induced dislocation substructures. The resulting
backstress due to the Geometrically Necessary Dislocations (GNDs) is
responsible for the o... | 2403.11080v1 |
2024-03-27 | Deciphering Chemical Ordering in High Entropy Materials: A Machine Learning-Accelerated High-throughput Cluster Expansion Approach | The Cluster Expansion (CE) Method encounters significant computational
challenges in multicomponent systems due to the computational expense of
generating training data through density functional theory (DFT) calculations.
This work aims to refine the cluster and structure selection processes to
mitigate these challeng... | 2403.18298v1 |
2024-03-30 | Gradient bandgap enables >13% efficiency sulfide Kesterite solar cells with open-circuit voltage over 800 mV | Sulfide Kesterite Cu2ZnSnS4 (CZTS), a nontoxic and low-cost photovoltaic
material, has always being facing severe charge recombination and poor carrier
transport, resulting in the cell efficiency record stagnating around 11% for
years. Gradient bandgap is a promising approach to relieve these issues,
however, has not b... | 2404.00291v1 |
2015-10-12 | Room-temperature spin-orbit torque in NiMnSb | Materials that crystalize in diamond-related lattices, with Si and GaAs as
their prime examples, are at the foundation of modern electronics.
Simultaneoulsy, the two atomic sites in the unit cell of these crystals form
inversion partners which gives rise to relativistic non-equilibrium spin
phenomena highly relevant fo... | 1510.03356v1 |
2016-11-14 | Phase diagram of electronic systems with quadratic Fermi nodes in $2<d<4$: $2+ε$ expansion, $4-ε$ expansion, and functional renormalization group | Several materials in the regime of strong spin-orbit interaction such as
HgTe, the pyrochlore iridate Pr$_2$Ir$_2$O$_7$, and the half-Heusler compound
LaPtBi, as well as various systems related to these three prototype materials,
are believed to host a quadratic band touching point at the Fermi level.
Recently, it has ... | 1611.04594v2 |
2017-07-12 | Superconductivity in three-dimensional spin-orbit coupled semimetals | Motivated by the experimental detection of superconductivity in the
low-carrier density half-Heusler compound YPtBi, we study the pairing
instabilities of three-dimensional strongly spin-orbit coupled semimetals with
a quadratic band touching point. In these semimetals the electronic structure
at the Fermi energy is de... | 1707.03831v2 |
2018-01-22 | Effect of density functionals on the vibrational and thermodynamic properties of Fe$_{2}$VAl and Fe$_{2}$TiSn compounds | First-principles phonon calculations along with Kohn-Sham density functional
theory (DFT) is an essential tool to study the lattice dynamics,
thermodynamical properties and phase-transitions of materials. The two
full-Heusler compounds Fe$_{2}$VAl and Fe$_{2}$TiSn are studied for lattice
vibration dependent properties ... | 1801.06980v2 |
2018-11-29 | Interacting spin-3/2 fermions in a Luttinger semimetal: Competing phases and their selection in the global phase diagram | We compute the effects of electronic interactions on gapless spin-3/2
excitations that in a noninteracting system emerge at a bi-quadratic touching
of Kramers degenerate valence and conduction bands, known as Luttinger
semimetal. This model can describe the low-energy physics of HgTe, gray-Sn, 227
pyrochlore iridates a... | 1811.12415v2 |
2017-04-05 | Structure, site-specific magnetism and magneto-transport properties of epitaxial D0$_{22}$ Mn$_2$Fe$_x$Ga thin films | Ferrimagnetic Mn$_2$Fe$_x$Ga $(0.26 \leq x \leq 1.12)$ thin films have been
characterised by X-ray diffraction, SQUID magnetometry, X-ray absorption
spectroscopy, X-ray magnetic circular dichroism and M\"{o}ssbauer spectroscopy
with the aim of determining the structure and site-specific magnetism of this
tetragonal, D0... | 1704.01326v1 |
2016-03-10 | Beyond Triplet: Unconventional Superconductivity in a Spin-3/2 Topological Semimetal | In all known fermionic superfluids, Cooper pairs are composed of spin-1/2
quasi-particles that pair to form either spin-singlet or spin-triplet bound
states. The "spin" of a Bloch electron, however, is fixed by the symmetries of
the crystal and the atomic orbitals from which it is derived, and in some cases
can behave ... | 1603.03375v4 |
2020-09-02 | New highly-anisotropic Rh-based Heusler compound for magnetic recording | The development of high-density magnetic recording media is limited by the
superparamagnetism in very small ferromagnetic crystals. Hard magnetic
materials with strong perpendicular anisotropy offer stability and high
recording density. To overcome the difficulty of writing media with a large
coercivity, heat assisted ... | 2009.01034v1 |
2020-12-10 | Magnetic order and magneto-transport in half-metallic ferrimagnetic Mn$_y$Ru$_x$Ga thin films | The ruthenium content of half-metallic Mn$_2$Ru$_x$Ga thin films, with a
biaxially-strained inverse Heusler structure, controls the ferrimagnetism that
determines their magnetic and electronic properties. An extensive study of
Mn$_y$Ru$_x$Ga films on MgO (100) substrates with $1.8 \leq y \leq 2.6$ and $x
= 0.5$, 0.7 or... | 2012.05736v5 |
2021-06-22 | Superconductivity in spin-$3/2$ systems: symmetry classification, odd-frequency pairs, and Bogoliubov Fermi surfaces | The possible symmetries of the superconducting pair amplitude is a
consequence of the fermionic nature of the Cooper pairs. For spin-$1/2$ systems
this leads to the $\mathcal{SPOT}=-1$ classification of superconductivity,
where $\mathcal{S}$, $\mathcal{P}$, $\mathcal{O}$, and $\mathcal{T}$ refer to
the exchange operato... | 2106.11983v2 |
2021-10-26 | Spin- and time-resolved photoelectron spectroscopy and diffraction studies using time-of-flight momentum microscopes | Momentum microscopy (MM) is a novel way of performing angular-resolved
photoelectron spectroscopy (ARPES). Combined with time-of-flight (ToF) energy
recording, its high degree of parallelization is advantageous for photon-hungry
experiments like ARPES at X-ray energies and spin-resolved ARPES. This article
introduces i... | 2110.13832v2 |
2021-11-03 | Antiskyrmions and their electrical footprint in crystalline mesoscale structures of Mn$_{1.4}$PtSn | Skyrmionic materials hold the potential for future information technologies,
such as racetrack memories. Key to that advancement are systems that exhibit
high tunability and scalability, with stored information being easy to read and
write by means of all-electrical techniques. Topological magnetic excitations
such as ... | 2111.02494v3 |
2022-07-12 | First-principles study of optoelectronic and thermoelectronic properties of the ScAgC half-Heusler compound | This work presents a theoretical study regarding photovoltaic (PV) &
thermoelectric (TE) applications of ScAgC. The electronic, optical and
thermoelectric properties are investigated using DFT and semi-classical
Boltzmann transport theory. DFT calculates a direct band-gap of $\sim$$0.47$
eV, while $G_{0}W_{0}$ method e... | 2207.05661v2 |
2022-10-09 | High-performance non-Fermi-liquid metallic thermoelectric materials | Searching for high-performance thermoelectric (TE) materials in the paradigm
of narrow-bandgap semiconductors has lasted for nearly 70 years and is
obviously hampered by a bottleneck of research now. Here we report on the
discovery of a few metallic compounds, TiFexCu2x-1Sb and TiFe1.33Sb, showing
the thermopower excee... | 2210.04201v1 |
2023-01-03 | Surprisingly large anomalous Hall effect and giant negative magnetoresistance in half-topological semimetals | Large intrinsic anomalous Hall effect (AHE) due to the Berry curvature in
magnetic topological semimetals is attracting enormous interest due to its
fundamental importance and technological relevance. Mechanisms resulting in
large intrinsic AHE include diverging Berry curvature in Weyl semimetals,
anticrossing nodal ri... | 2301.01074v1 |
2023-09-14 | Composition and Structure Based GGA Bandgap Prediction Using Machine Learning Approach | This study focuses on developing precise machine learning (ML) regression
models for predicting energy bandgap values based on chemical compositions and
crystal structures. The primary aim is to match the accuracy of predictions
derived from GGA-PBE calculations and validate them through density functional
theory (DFT)... | 2309.07424v1 |
2024-03-19 | PH-NODE: A DFPT and finite displacement supercell based python code for searching nodes in topological phononic materials | Exploring the topological physics of phonons is fundamentally important for
understanding various practical applications. Here, we present a
density-functional perturbation theory and finite displacement supercell based
Python 3 software package called PH-NODE for efficiently computing phonon nodes
present in real mate... | 2403.12643v1 |
2001-12-30 | Study of the Ce(Rh$_{1-x}$Pd$_x$)$_2$Si$_2$ alloy: evidence for itinerant character of the magnetic order in CeRh$_2$Si$_2$ | We present electrical resistivity and specific heat measurements of alloys on
the Rh rich side of the phase diagram of the Ce(Rh$_{1-x}$Pd$_x$)$_2$Si$_2$
system and compare the results with those obtained at intermediate and low Rh
concentrations. The analysis of the x-evolution of the entropy and the scaling
behaviour... | 0112495v1 |
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