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2022-05-02 | The state of stress and strain adjacent to notches in a new class of nonlinear elastic bodies | In this paper we study the deformation of a body with a notch subject to an
anti-plane state of stress within the context of a new class of elastic models.
These models stem as approximations of constitutive response functions for an
elastic body that is defined within the context of an implicit constitutive
relation b... | 2205.01215v1 |
2022-05-04 | Acoustic, phononic, Brillouin light scattering and Faraday wave based frequency combs: physical foundations and applications | Frequency combs (FCs) -- spectra containing equidistant coherent peaks --
have enabled researchers and engineers to measure the frequencies of complex
signals with high precision thereby revolutionising the areas of sensing,
metrology and communications and also benefiting the fundamental science.
Although mostly optic... | 2205.01837v1 |
2022-05-11 | Accelerating off-lattice kinetic Monte Carlo simulations to predict hydrogen vacancy-cluster interactions in $α$-Fe | We present an enhanced off-lattice kinetic Monte Carlo (OLKMC) model, based
on a new method for tolerant classification of atomistic local-environments
that is invariant under Euclidean-transformations and permutations of atoms.
Our method ensures that environments within a norm-based tolerance are
classified as equiva... | 2205.05427v1 |
2022-05-11 | Efficient determination of the Hamiltonian and electronic properties using graph neural network with complete local coordinates | Despite the successes of machine learning methods in physical sciences,
prediction of the Hamiltonian, and thus electronic properties, is still
unsatisfactory. Here, based on graph neural network architecture, we present an
extendable neural network model to determine the Hamiltonian from ab initio
data, with only loca... | 2205.05475v2 |
2022-05-11 | Hybrid ab initio method for examining thermal properties in magnetic materials | A hybrid ab initio theoretical approach for examining thermal properties in
magnetic systems of unknown entropy is presented. Commonly used theoretical
approaches interrogate thermal properties from Gibbs/Helmholtz free energies,
which require an accurate model of magnetic interactions. The present approach
avoids this... | 2205.05788v1 |
2022-05-13 | Extreme fast charging of batteries using thermal switching and self-heating | The long charge time of electric vehicles compared with the refueling time of
gasoline vehicles, has been a major barrier to the mass adoption of EVs.
Currently, the charge time to 80% state of charge in electric vehicles such as
Tesla with fast charging capabilities is >30 minutes. For a comparable
recharging experien... | 2205.06762v1 |
2022-05-17 | Doping-induced structural transformation in the spin-1/2 triangular-lattice antiferromagnet Na$_{2}$Ba$_{1-x}$Sr$_{x}$Co(PO$_{4}$)$_{2}$ | The effects of Sr doping on the structural properties of
Na$_{2}$BaCo(PO$_{4}$)$_{2}$, a spin-1/2 triangular-lattice antiferromagnet as
a quantum spin liquid candidate, are investigated by complementary x-ray and
neutron powder diffraction measurements. It is found that in
Na$_{2}$Ba$_{1-x}$Sr$_{x}$Co(PO$_{4}$)$_{2}$ (... | 2205.08444v1 |
2022-05-17 | Predicting failure characteristics of structural materials via deep learning based on nondestructive void topology | Accurate predictions of the failure progression of structural materials is
critical for preventing failure-induced accidents. Despite considerable
mechanics modeling-based efforts, accurate prediction remains a challenging
task in real-world environments due to unexpected damage factors and defect
evolutions. Here, we ... | 2205.09075v1 |
2022-05-19 | Ground-state structure, orbital ordering and metal-insulator transition in double-perovskite PrBaMn2O6 | In recent years, A-site ordered half-doped double-perovskite manganites $\rm
RBaMn_2O_6$ (R=rare earth) have attracted much attention due to their
remarkable physical properties and a prospect of application as
magnetoresistance, multiferroic, and oxygen storage materials. The nature of
the ground state in ${\rm RBaMn_... | 2205.09483v1 |
2022-05-22 | Plasmon-molecule remote coupling via column-structured silica layer for enhancing biophotonic analysis | We demonstrated remote plasmonic enhancement (RPE) by a dense random array of
Ag nanoislands (AgNIs) that were partially gold-alloyed and attached with
column-structured silica (CSS) overlayer of more than 100 nm in thickness. The
physical and chemical protection of the CSS layer could lead to reducing the
mutual impac... | 2205.10820v1 |
2022-05-23 | Universal mechanical response of metallic glasses during strain-rate-dependent uniaxial compression | Experimental data on the compressive strength $\sigma_{\rm max}$ versus
strain rate ${\dot \varepsilon}_{\rm eng}$ for metallic glasses undergoing
uniaxial compression shows significantly different behavior for different
alloys. For some metallic glasses, $\sigma_{\rm max}$ decreases with increasing
${\dot \varepsilon}... | 2205.11340v1 |
2022-05-23 | A Taxonomy of Schema Changes for NoSQL Databases | Schema evolution is a crucial aspect in database management. The proposed
taxonomies of schema changes have neglected the set of operations that involves
relationships between entity types: aggregation and references, as well as the
possible existence of structural variations for schema types, as most of NoSQL
systems ... | 2205.11660v1 |
2022-05-24 | Data-Driven Calibration of Multi-Fidelity Multiscale Fracture Models via Latent Map Gaussian Process | Fracture modeling of metallic alloys with microscopic pores relies on
multiscale damage simulations which typically ignore the manufacturing-induced
spatial variabilities in porosity. This simplification is made because of the
prohibitive computational expenses of explicitly modeling spatially varying
microstructures i... | 2205.12157v3 |
2022-05-26 | Biased self-diffusion on Cu surface due to electric field gradients | Under strong electric fields, an arc of strong current flowing through plasma
can link two metal surfaces even in ultra high vacuum. Despite decades of
research, the chain of events leading to vacuum arc breakdowns is hitherto
unknown. Previously we showed that a tall and sharp Cu nanotip exposed to
strong electric fie... | 2205.13236v2 |
2022-05-26 | On Strong-Scaling and Open-Source Tools for High-Throughput Quantification of Material Point Cloud Data: Composition Gradients, Microstructural Object Reconstruction, and Spatial Correlations | Characterizing microstructure-material-property relations calls for software
tools which extract point-cloud- and continuum-scale-based representations of
microstructural objects. Application examples include atom probe, electron, and
computational microscopy experiments. Mapping between atomic- and
continuum-scale rep... | 2205.13510v1 |
2022-05-28 | Determining large-strain metal plasticity parameters using in-situ measurements of plastic flow past a wedge | We present a novel approach to determine the constitutive properties of
metals under large plastic strains and strain rates that otherwise are
difficult to access using conventional materials testing methods. The approach
exploits large-strain plastic flow past a sharp wedge, coupled with high-speed
photography and ima... | 2205.14451v2 |
2022-06-09 | Ordered and tunable Majorana-zero-mode lattice in naturally strained LiFeAs | Majorana zero modes (MZMs) obey non-Abelian statistics and are considered
building blocks for constructing topological qubits. Iron-based superconductors
with topological band structures have emerged as promising hosting materials,
since isolated candidate MZMs in the quantum limit have been observed inside
the topolog... | 2206.04512v2 |
2022-06-10 | Size and Stoichiometric Dependence of Thermal Conductivities of InxGa1-xN: A Molecular Dynamics Study | The thermal conductivities k of wurtzite InxGa1-xN are investigated using
equilibrium molecular dynamics (MD) method. The k of InxGa1-xN rapidly declines
from InN (k_InN = 141 W/mK) or GaN (k_GaN = 500 W/mK) to InxGa1-xN, and reaches
a minimum (k_min = 19 W/mK) when x is around 0.5 at 300 K. The mean free path
(MFP) of... | 2206.04923v1 |
2022-06-25 | The Yield Volume Fraction approach to the description of the stress-strain curve of a nickel-base superalloy | The stress-strain curves of most metallic alloys are often described using
the relatively simple Ramberg-Osgood relationship. Whilst this description
captures the overall stress-strain curve under monotonic tensile loading with
reasonable overall accuracy, it often presents significant errors in the
immediate post-yiel... | 2206.12658v1 |
2022-06-28 | Electronic structure of Humble defects in Ge and Ge$_{0.8}$Si$_{0.2}$ | The group-IV diamond-structure elements are known to host a variety of planar
defects, including {001} planar defects in C and {001}, {111} and {113} planar
defects in Si and Ge. Among the {001} planar defects, the Humble defect, known
for some time to occur in Ge, has recently also been observed in Si/Ge alloys,
but t... | 2206.13726v1 |
2022-06-23 | Eliminating solvents and polymers in high-performance Si anodes by gas-phase assembly of nanowire fabrics | Developing sustainable battery electrode manufacturing methods is
particularly pressing for alloying-type active materials, such as silicon,
which often require additional energy-intensive and solvent-based processing to
reinforce them with a buffer matrix. This work introduces a new method to
fabricate Si anodes as co... | 2206.14577v1 |
2022-06-30 | PhySRNet: Physics informed super-resolution network for application in computational solid mechanics | Traditional approaches based on finite element analyses have been
successfully used to predict the macro-scale behavior of heterogeneous
materials (composites, multicomponent alloys, and polycrystals) widely used in
industrial applications. However, this necessitates the mesh size to be smaller
than the characteristic ... | 2206.15457v2 |
2022-07-01 | Implicit adaptation of mesh model of transient heat conduction problem | Considering high-temperature heating, the equations of transient heat
conduction model require an adaptation, i.e. the dependence of thermophysical
parameters of the model on the temperature is to be identified for each
specific material to be heated. This problem is most often solved by
approximation of the tabular da... | 2207.00444v1 |
2022-07-06 | Control of magnetoelastic coupling in Ni/Fe multilayers using He$^+$ ion irradiation | This study reports the effects of post-growth He$^+$ irradiation on the
magneto-elastic properties of a $Ni$ /$Fe$ multi-layered stack. The progressive
intermixing caused by He$^+$ irradiation at the interfaces of the multilayer
allows us to tune the saturation magnetostriction value with increasing He$^+$
fluences, an... | 2207.02493v1 |
2022-06-20 | Designing inorganic semiconductors with cold-rolling processability | While metals can be readily processed and reshaped by cold rolling, most bulk
inorganic semiconductors are brittle materials that tend to fracture when
plastically deformed. Manufacturing thin sheets and foils of inorganic
semiconductors is therefore a bottleneck problem, severely restricting their
use in flexible elec... | 2207.02670v1 |
2022-07-06 | Probabilistic Modeling of LCF Failure Times Using an Epidemiological Crack Percolation Model | The analysis of standardized low cycle fatigue (LCF) experiments shows that
the failure times widely scatter. Furthermore, mechanical components often fail
before the deterministic failure time is reached. A possibility to overcome
these problems is to consider probabilistic failure times. Our approach for
probabilisti... | 2207.02731v1 |
2022-07-07 | Transferability of Zr-Zr interatomic potentials | Tens of Zr inter-atomic potentials (force fields) have been developed to
enable atomic-scale simulations of Zr alloys. These can provide critical
insight in the in-reactor behaviour of nuclear fuel cladding and structural
components exposed, but the results are strongly sensitive to the choice of
potential. We provide ... | 2207.03617v2 |
2022-07-14 | Magnetron Sputtered Non-Toxic and Precious Element-Free Ti-Zr-Ge Metallic Glass Nanofilms with Enhanced Biocorrosion Resistance | The chemical composition and structural state of advanced alloys are the
decisive factors in optimum biomedical performance. This contribution presents
unique Ti-Zr-Ge metallic glass thin-film compositions fabricated by magnetron
sputter deposition targeted for nanocoatings for biofouling prevention. The
amorphous nano... | 2207.07000v2 |
2022-07-15 | Band-Engineered LaFeO$_{3}$-LaNiO$_{3}$ Thin Film Interfaces for Electrocatalysis of Water | Transition metal oxides have generated significant interest for their
potential as catalysts for the oxygen evolution reaction (OER) in alkaline
environments. Iron and nickel-based perovskite oxides have proven particularly
promising, with catalytic over-potentials rivaling precious metal catalysts
when the alignment o... | 2207.07264v1 |
2022-07-20 | Machine Learning for First Principles Calculations of Material Properties for Ferromagnetic Materials | The investigation of finite temperature properties using Monte-Carlo (MC)
methods requires a large number of evaluations of the system's Hamiltonian to
sample the phase space needed to obtain physical observables as function of
temperature. DFT calculations can provide accurate evaluations of the energies,
but they are... | 2207.10144v2 |
2022-07-27 | Quantum critical dynamics in a 5000-qubit programmable spin glass | Experiments on disordered alloys suggest that spin glasses can be brought
into low-energy states faster by annealing quantum fluctuations than by
conventional thermal annealing. Due to the importance of spin glasses as a
paradigmatic computational testbed, reproducing this phenomenon in a
programmable system has remain... | 2207.13800v2 |
2022-07-28 | Resolving oxidation states and Sn-halide interactions of perovskites through Auger parameter analysis in XPS | Reliable chemical state analysis of Sn semiconductors by XPS is hindered by
the marginal observed shift in the Sn 3d region. For hybrid Sn-based
perovskites especially, errors associated with charge referencing can easily
exceed chemistry-related shifts. Studies based on the modified Auger parameter
${\alpha}'$ provide... | 2207.14123v1 |
2022-07-28 | Anisotropic superconductivity of niobium based on its response to non-magnetic disorder | Niobium is one of the most studied superconductors, both theoretically and
experimentally. It is tremendously important for applications, and it has the
highest superconducting transition temperature, $T_{c}=9.33$ K, of all pure
metals. In addition to power applications in alloys, pure niobium is used for
sensitive mag... | 2207.14395v2 |
2022-08-01 | ElecTra Code: Full-Band Electronic Transport Properties of Materials | This paper introduces ElecTra, an open-source code which solves the
linearized Boltzmann transport equation in the relaxation time approximation
for charge carriers in a full-band electronic structure of arbitrary
complexity, including their energy, momentum, and band-index dependence.
ElecTra stands for 'ELECtronic TR... | 2208.00745v2 |
2022-08-10 | Synthesis of Superconducting Phase of La$_{0.5}$Ce$_{0.5}$H$_{10}$ at High Pressures | Clathrate hydride \emph{Fm}\={3}\emph{m}-LaH$_{10}$ has been proven as the
most extraordinary superconductor with the critical temperature $T_c$ above 250
K upon compression of hundreds of GPa in recent years. A general hope is to
reduce the stabilization pressure and maintain the high $T_c$ value of the
specific phase... | 2208.05199v1 |
2022-08-12 | Weak antilocalization effect and triply degenerate state in Cu-doped CaAuAs | The effect of 50\% Cu doping at the Au site in the topological Dirac
semimetal CaAuAs is investigated through electronic band structure
calculations, electrical resistivity, and magnetotransport measurements.
Electronic structure calculations a suggest broken-symmetry-driven topological
phase transition from the Dirac ... | 2208.06208v1 |
2022-08-29 | "Prompt-Gamma Neutron Activation Analysis (PGNAA)" Metal Spectral Classification using Deep Learning Method | There is a pressing market demand to minimize the test time of Prompt Gamma
Neutron Activation Analysis (PGNAA) spectra measurement machine, so that it
could function as an instant material analyzer, e.g. to classify waste samples
instantaneously and determine the best recycling method based on the detected
composition... | 2208.13909v1 |
2022-08-31 | Structural Dynamics of Polymer:Non-Fullerene Organic Solar Cell Blends: A Neutron Spectroscopy Perspective | Organic solar cells (OSCs) based on ADA-type (acceptor-donor-acceptor)
non-fullerene acceptors (NFAs) exhibit improved power conversion efficiency
(PCE) compared to the conventional fullerene-based analogues. The
optoelectronic properties of OSC active layer blends are correlated to their
underlying structural dynamics... | 2209.00106v1 |
2022-09-05 | Superconductivity and magnetism in compressed actinium-beryllium-hydrogen alloys | The discovery of new high-temperature superconductors is one of the most
critical problems in materials, chemistry, and physics. This work
systematically investigates fluorite-like structures of XBeH8 (X is Ac, Th, Pa,
U, and Np) to gain physical insight into the pressure effects on the
properties. Our results reveal t... | 2209.01903v1 |
2022-09-09 | Understanding magnetocrystalline anisotropy based on orbital and quadrupole moments | Understanding magnetocrystalline anisotropy (MCA) is fundamentally important
for developing novel magnetic materials. Therefore, clarifying the relationship
between MCA and local physical quantities observed by spectroscopic
measurements, such as the orbital and quadrupole moments, is necessary. In this
review, we disc... | 2209.04070v1 |
2022-09-13 | Interwire and Intrawire Magnetostatic Interactions in Fe-Au Barcode Nanowires with Alternating Ferromagnetically Strong and Weak Segments | Metallic barcode nanowires (BNWs) composed of repeating heterogeneous
segments fabricated by template-assisted electrodeposition can offer extended
functionality in magnetic, electrical, mechanical, and biomedical applications.
We can consider such nanostructures as a three-dimensional system of
magnetically interactin... | 2209.05746v1 |
2022-09-16 | Notch Fracture predictions using the Phase Field method for Ti-6Al-4V produced by Selective Laser Melting after different post-processing conditions | Ti-6Al-4V is a titanium alloy with excellent properties for lightweight
applications and its production through Additive Manufacturing processes is
attractive for different industrial sectors. In this work, the influence of
mechanical properties on the notch fracture resistance of Ti-6Al-4V produced by
Selective Laser ... | 2209.07838v1 |
2022-09-16 | Fast generation of calculated ADF-EDX scattering cross-sections under channelling conditions | Advanced materials often consist of multiple elements which are arranged in a
complicated structure. Quantitative scanning transmission electron microscopy
is useful to determine the composition and thickness of nanostructures at the
atomic scale. However, significant difficulties remain to quantify mixed
columns by co... | 2209.07950v1 |
2022-09-19 | Resolving diverse oxygen transport pathways across Sr-doped lanthanum ferrite and metal-perovskite heterostructures | Perovskite structured transition metal oxides are important technological
materials for catalysis and solid oxide fuel cell applications. Their
functionality often depends on oxygen diffusivity and mobility through complex
oxide heterostructures, which can be significantly impacted by structural and
chemical modificati... | 2209.09302v1 |
2022-09-21 | Excitons and trions in WSSe monolayers | The possibility of almost linear tuning of the band gap and of the electrical
and optical properties in monolayers (MLs) of semiconducting transition metal
dichalcogenide (S-TMD) alloys opens up the way to fabricate materials with
on-demand characteristics. By making use of photoluminescence spectroscopy, we
investigat... | 2209.10521v3 |
2022-09-22 | Investigating shock wave propagation, evolution, and anisotropy using a moving window concurrent atomistic-continuum framework | Despite their success in microscale modeling of materials, atomistic methods
are still limited by short time scales, small domain sizes, and high strain
rates. Multiscale formulations can capture the continuum-level response of
solids over longer runtimes, but using such schemes to model highly dynamic,
nonlinear pheno... | 2209.10985v1 |
2022-10-05 | Phase diagram and order-disorder transitions in Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$H$_{x}$ hydrides (x $\le$ 2.9) | Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$, which crystallizes in a C15 cubic structure, can
absorb up to 5 H/f.u. and its pressure-composition isotherm displays a
multiplateau behavior related to the existence of several hydrides with
different crystal structures. At room temperature
Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$H$_{x}$ hydrides (2.9 ... | 2210.02239v1 |
2022-10-07 | Effects of CVD Growth Parameters on Global and Local Optical Properties of MoS$_2$ Monolayers | Semiconducting transition metal dichalcogenides (TMDs) combine strong
light-matter interaction with good chemical stability and scalable fabrication
techniques, and are thus excellent prospects for optoelectronic, photonic and
light-harvesting applications. Controllable fabrication of high-quality TMD
monolayers with l... | 2210.03498v1 |
2022-10-13 | Sparse-grids uncertainty quantification of part-scale additive manufacturing processes | The present paper aims at applying uncertainty quantification methodologies
to process simulations of powder bed fusion of metal. In particular, for a
part-scale thermomechanical model of an Inconel 625 super-alloy beam, we study
the uncertainties of three process parameters, namely the activation
temperature, the powd... | 2210.06839v2 |
2022-10-20 | Canonical Nonlinearity for Coupled Linear Systems | For classical discrete system under constant composition, typically reffered
to as substitutional alloys, correspondence between interatomic many-body
interactions and structure in thermodynamic equilibrium exhibit profound,
complicated nonlinearity (canonical nonlinearity). Our recent studies clarify
that the nonlinea... | 2210.11609v2 |
2022-10-19 | Multi-directional cloak design by all dielectric unit-cell optimized structure | In this manuscript, we demonstrate the design and experimental proof of an
optical cloaking structure which multi-directionally conceals a perfectly
electric conductor (PEC) object from an incident plane wave. The dielectric
modulation around the highly reflective scattering PEC object is determined by
an optimization ... | 2210.13227v1 |
2022-10-25 | Au4Mn, a localized ferromagnet with strong spin-orbit coupling, long-range ferromagnetic exchange and high Curie temperature | Metallic Mn-based alloys with a nearest-neighbor Mn-Mn distance greater than
0.4 nm exhibit large, well-localized magnetic moments. Here we investigate the
magnetism of tetragonal Au4Mn with a Curie temperature of 385 K, where
manganese has a spin moment of 4.1 muB and its orbital moment is quenched.
Since 80% of the a... | 2210.14069v1 |
2022-10-26 | Evolution of the optical response of the magnetic topological insulators Mn(Bi$_{1-x}$Sb$_{x}$)$_2$Te$_4$ with Sb content | MnBi$_2$Te$_4$ is a promising representative of intrinsic antiferromagnetic
topological insulators, which could enable rare quantum mechanical effects like
the quantum anomalous Hall effect. Especially at low temperatures, numerous
studies have been reported, demonstrating the great potential of this compound
in the ma... | 2210.14538v1 |
2022-10-31 | High Gradient Testing of off-Axis Coupled C-band Cu and CuAg Accelerating Structures | We report the results of high gradient testing of two single cell off axis
coupled standing wave accelerating structures. Two brazed standing wave side
coupled structures with the same geometry were tested one made of pure copper
Cu and one made of a copper silver CuAg alloy with silver concentration of 0.08
percent. A... | 2210.17022v1 |
2022-11-03 | Mechanochemical synthesis of pseudobinary Ti-V hydrides and their conversion reaction with Li and Na | Lithium-ion batteries (LiBs) based on insertion electrodes reach intrinsic
capacity limits. Performance improvements and cost reduction require
alternative reaction mechanisms and novel battery chemistries such as
conversion reactions and sodium-ion batteries (NaBs), respectively. We here
study the formation of Ti1-xVx... | 2211.01550v1 |
2022-11-07 | Disentanglement of intrinsic and extrinsic side-jump scattering induced spin Hall effect in N-implanted Pt | The rapidly evolving utilization of spin Hall effect (SHE) arising from
spin-orbit coupling in 5d transition metals and alloys have made giant strides
in the development of designing low-power, robust and non-volatile magnetic
memory. Recent studies, on incorporating non-metallic lighter elements such as
oxygen, nitrog... | 2211.03355v1 |
2022-11-11 | A numerical investigation of dimensionless numbers characterizing meltpool morphology of the laser powder bed fusion process | Microstructure evolution in metal additive manufacturing (AM) is a complex
multi-physics and multi-scale problem. Understanding the impact of AM process
conditions on the microstructure evolution and the resulting mechanical
properties of the printed part is an active area of research. At the meltpool
scale, the thermo... | 2211.06312v3 |
2022-11-16 | Machine learning in nuclear materials research | Nuclear materials are often demanded to function for extended time in extreme
environments, including high radiation fluxes and transmutation, high
temperature and temperature gradients, stresses, and corrosive coolants. They
also have a wide range of microstructural and chemical makeup, with
multifaceted and often out... | 2211.09239v1 |
2022-11-17 | A Reinforcement Learning Approach for Process Parameter Optimization in Additive Manufacturing | Process optimization for metal additive manufacturing (AM) is crucial to
ensure repeatability, control microstructure, and minimize defects. Despite
efforts to address this via the traditional design of experiments and
statistical process mapping, there is limited insight on an on-the-fly
optimization framework that ca... | 2211.09545v1 |
2022-11-20 | Microstructure reconstruction using diffusion-based generative models | Microstructure reconstruction has been an essential part of computational
material engineering to reveal the relationship between microstructures and
material properties. However, finding a general solution for microstructure
characterization and reconstruction (MCR) tasks is still challenging, although
there have been... | 2211.10949v2 |
2022-11-30 | Indentation-induced martensitic transformation in SMAs: insights from phase-field simulations | Direct experimental characterization of indentation-induced martensitic
microstructures in pseudoelastic shape memory alloys (SMAs) is not possible,
and thus there is a lack of evidence and understanding regarding the
microstructure pattern and related features. To fill this gap, in this work we
employ the phase-field ... | 2211.16867v5 |
2022-12-02 | Thermoelectric properties of Sb doped AlFe$_2$B$_2$ | In this work, thermoelectric properties of Al$_{1.2}$Fe$_2$B$_2$ compound
were investigated over a temperature range from 300\,K to 773\,K.
Al$_{1.2}$Fe$_2$B$_2$ compound was produced by vacuum arc melting of Al, Fe,
and B followed by annealing at 1323 K under argon atmosphere. The annealed
ingots were subsequently cru... | 2212.01193v1 |
2022-12-05 | Unveiling the complex structure-property correlation of defects in 2D materials based on high throughput datasets | Modification of physical properties of materials and design of materials with
on-demand characteristics is at the heart of modern technology. Rare
application relies on pure materials--most devices and technologies require
careful design of materials properties through alloying, creating
heterostructures of composites ... | 2212.02110v1 |
2022-12-08 | Thin film epitaxial [111] Co$_{50}$Pt$_{50}$: Structure, magnetisation, and spin polarisation | Ferromagnetic films with perpendicular magnetic anisotropy are of interest in
spintronics and superconducting spintronics. Perpendicular magnetic anisotropy
can be achieved in thin ferromagnetic multilayer structures, when the
anisotropy is driven by carefully engineered interfaces. Devices with multiple
interfaces are... | 2212.04370v2 |
2022-12-13 | Transmission Kikuchi diffraction mapping induces structural damage in atom probe specimens | Measuring local chemistry of specific crystallographic features by atom probe
tomography (APT) is facilitated by using transmission Kikuchi diffraction (TKD)
to help position them sufficiently close to the apex of the needle-shaped
specimen. However, possible structural damage associated to the energetic
electrons used... | 2212.06362v2 |
2022-12-14 | Application of Machine Learning in Seismic Fragility Assessment of Bridges with SMA-Restrained Rocking Columns | This paper evaluates the seismic fragility of a two-span reinforced concrete
(RC) bridge with shape memory alloy (SMA)-restrained rocking (SRR) columns
through machine learning (ML) techniques. SRR columns incorporate a combination
of replaceable superelastic NiTi (SMA) links and mild steel energy-dissipating
links to ... | 2212.07273v2 |
2022-12-21 | Prediction of steel nanohardness by using graph neural networks on surface polycrystallinity maps | As a bulk mechanical property, nanoscale hardness in polycrystalline metals
is strongly dependent on microstructural features that are believed to be
heavily influenced from complex features of polycrystallinity -- namely,
individual grain orientations and neighboring grain properties. We train a
graph neural network (... | 2212.10948v1 |
2022-12-28 | A Learning-Based Optimal Uncertainty Quantification Method and Its Application to Ballistic Impact Problems | This paper concerns the study of optimal (supremum and infimum) uncertainty
bounds for systems where the input (or prior) probability measure is only
partially/imperfectly known (e.g., with only statistical moments and/or on a
coarse topology) rather than fully specified. Such partial knowledge provides
constraints on ... | 2212.14709v1 |
2023-01-03 | Carbon in solution and the Charpy impact performance of medium Mn steels | Carbon is a well known austenite stabiliser and can be used to alter the
stacking fault energy and stability against martensitic transformation in
medium Mn steels, producing a range of deformation mechanisms such as the
Transformation Induced Plasticity (TRIP) or combined Twinning and
Transformation Induced Plasticity... | 2301.01190v1 |
2023-01-06 | Single-point spin Chern number in a supercell framework | We present an approach for the calculation of the $\mathbb{Z}_2$ topological
invariant in non-crystalline two-dimensional quantum spin Hall insulators.
While topological invariants were originally mathematically introduced for
crystalline periodic systems, and crucially hinge on tracking the evolution of
occupied state... | 2301.02612v1 |
2023-01-07 | Single crystal growths and magnetic properties of hexagonal polar semimetals RAuGe (R = Y, Gd-Tm, and Lu) | We study structural and magnetic properties of rare-earth based semimetals
RAuGe (R = Y, Gd-Tm, and Lu) using flux-grown single crystals. These compounds
belong to the noncentrosymmetric polar space group P63mc. We confirm the
systematic structural evolution at room temperature as a function of ionic
radius of rare ear... | 2301.02794v1 |
2023-01-08 | Structural tuning magnetism and topology in a magnetic topological insulator | To date, the most widely-studied quantum anomalous Hall insulator (QAHI)
platform is achieved by dilute doping of magnetic ions into thin films of the
alloyed tetradymite topological insulator (TI) (Bi$_{1-x}$Sb$_x$)$_2$Te$_3$
(BST). In these films, long-range magnetic ordering of the transition metal
substituants open... | 2301.03078v1 |
2023-01-09 | $d$-wave superconductivity as a model for diborides apart MgB$_2$ | Recently, Pei et al. (arXiv2105.13250) reported that ambient pressure
${\beta}$-MoB$_2$ exhibits a phase transition to ${\alpha}$-MoB$_2$ (space
group: $P6/mmm$) at pressure P~70 GPa and this high-pressure phase is a
high-temperature superconductor exhibited $T_c=32 K$ at P~110 GPa. Despite
${\alpha}$-MoB$_2$ has the s... | 2301.03357v2 |
2023-01-16 | Descriptor-Enabled Rational Design of High-Entropy Materials Over Vast Chemical Spaces | The practically unlimited high-dimensional composition space of high-entropy
materials (HEMs) has emerged as an exciting platform for functional materials
design and discovery. However, the identification of stable and synthesizable
HEMs and robust design rules remains a daunting challenge due to the difficulty
in dete... | 2301.06554v1 |
2023-01-20 | Self-Supervised Learning for Data Scarcity in a Fatigue Damage Prognostic Problem | With the increasing availability of data for Prognostics and Health
Management (PHM), Deep Learning (DL) techniques are now the subject of
considerable attention for this application, often achieving more accurate
Remaining Useful Life (RUL) predictions. However, one of the major challenges
for DL techniques resides in... | 2301.08441v1 |
2023-01-20 | Deposition rate controls nucleation and growth during amorphous/nanocrystalline competition in sputtered Zr-Cr thin films | Dual-phase Zr-based thin films synthesized by magnetron co-sputtering and
showing competitive growth between amorphous and crystalline phases have been
reported recently. In such films, the amorphous phase grows as columns, while
the crystalline phase grows as separated cone-shaped crystalline regions made
of smaller c... | 2301.08589v1 |
2023-01-20 | Evaluating approaches for on-the-fly machine learning interatomic potential for activated mechanisms sampling with the activation-relaxation technique nouveau | In the last few years, much efforts have gone into developing universal
machine-learning potentials able to describe interactions for a wide range of
structures and phases. Yet, as attention turns to more complex materials
including alloys, disordered and heterogeneous systems, the challenge of
providing reliable descr... | 2301.08630v2 |
2023-01-23 | Two-stage 2D-to-3D reconstruction of realistic microstructures: Implementation and numerical validation by effective properties | Realistic microscale domains are an essential step towards making modern
multiscale simulations more applicable to computational materials engineering.
For this purpose, 3D computed tomography scans can be very expensive or
technically impossible for certain materials, whereas 2D information can be
easier obtained. Bas... | 2301.09313v1 |
2023-01-25 | Does cluster encapsulation inhibit sintering? Stabilization of size-selected Pt clusters on Fe$_3$O$_4$(001) by SMSI | The metastability of supported metal nanoparticles limits their application
in heterogeneous catalysis at elevated temperatures due to their tendency to
sinter. One strategy to overcome these thermodynamic limits on reducible oxide
supports is encapsulation via strong metal-support interaction (SMSI). While
annealing-i... | 2301.10845v1 |
2023-02-01 | Large Eddy Simulations of Fully-Developed Turbulent Flows Over Additively Manufactured Rough Surfaces | In the last decade, progresses in additive manufacturing (AM) have paved the
way for optimized heat exchangers, whose disruptive design will depend on
predictive numerical simulations. Typical AM rough surfaces show limited
resemblance to the artificially constructed rough surfaces that have been the
basis of most prio... | 2302.00631v1 |
2023-02-06 | Combining Synchrotron X-ray Diffraction, Mechanistic Modeling, and Machine Learning for In Situ Subsurface Temperature Quantification during Laser Melting | Laser melting, such as that encountered during additive manufacturing (AM),
produces extreme gradients of temperature in both space and time, which in turn
influence microstructural development in the material. Qualification and model
validation of the process itself and resulting material produced necessitates
the abi... | 2302.03146v2 |
2023-02-18 | Fabrication of Specimens for Atom Probe Tomography Using a Combined Gallium and Neon Focused Ion Beam Milling Approach | We demonstrate a new focused ion beam sample preparation method for atom
probe tomography. The key aspect of the new method is that we use a neon ion
beam for the final tip-shaping after conventional annulus milling using gallium
ions. This dual-ion approach combines the benefits of the faster milling
capability of the... | 2302.09254v2 |
2023-02-21 | Atomic Scale Surface Segregation in Copper-Gold Nanoparticles | In this work, we combine electron microscopy measurements of the surface
compositions in Cu-Au nanoparticles and atomistic simulations to investigate
the effect of gold segregation. While this mechanism has been extensively
investigated within Cu-Au in the bulk state, it was never studied at the atomic
level in nanopar... | 2302.10659v1 |
2023-02-21 | Group IV Mid-Infrared Thermophotovoltaic Cells on Silicon | Compound semiconductors have been the predominant building blocks for the
current mid-infrared thermophotovoltaic devices relevant to sub-2000 K heat
conversion and power beaming. However, the prohibitively high cost associated
with these technologies limits their broad adoption. Herein, to alleviate this
challenge we ... | 2302.10742v1 |
2023-03-02 | Orbital character of the spin-reorientation transition in TbMn$_6$Sn$_6$ | Ferromagnetic (FM) order in a two-dimensional kagome layer is predicted to
generate a topological Chern insulator without an applied magnetic field. The
Chern gap is largest when spin moments point perpendicular to the kagome layer,
enabling the capability to switch topological transport properties, such as the
quantum... | 2303.01613v2 |
2023-03-06 | DR-Label: Improving GNN Models for Catalysis Systems by Label Deconstruction and Reconstruction | Attaining the equilibrium state of a catalyst-adsorbate system is key to
fundamentally assessing its effective properties, such as adsorption energy.
Machine learning methods with finer supervision strategies have been applied to
boost and guide the relaxation process of an atomic system and better predict
its properti... | 2303.02875v1 |
2023-03-07 | Three-dimensional study of grain scale tensile twinning activity in Mg: A combination of microstructure characterization and mechanical modeling | Tensile twinning is a main deformation mode in hexagonal close packed
structure metals, so it is important to comprehensively understand twinning
mechanisms which are not fully disclosed using 2D or small volume 3D
characterization techniques. A large area 3D electron backscatter diffraction
(EBSD) measurement and crys... | 2303.04024v1 |
2023-03-07 | Extracting Accurate Materials Data from Research Papers with Conversational Language Models and Prompt Engineering | There has been a growing effort to replace manual extraction of data from
research papers with automated data extraction based on natural language
processing, language models, and recently, large language models (LLMs).
Although these methods enable efficient extraction of data from large sets of
research papers, they ... | 2303.05352v3 |
2023-03-10 | Tailoring the plasticity of topologically close-packed phases via the crystals' fundamental building blocks | Brittle topologically close-packed precipitates form in many advanced alloys.
Due to their complex structures little is known about their plasticity. Here,
we present a strategy to understand and tailor the deformability of these
complex phases by considering the Nb-Co {\mu}-phase as an archetypal material.
The plastic... | 2303.05858v1 |
2023-03-14 | Chemical and structural characterization of the native oxide scale on a Mg-based alloy | In this study, the structure and composition of the native oxide forming on
the basal plane (0001) of Mg-2Al-0.1Ca is investigated by a correlative
approach, combining scanning transmission electron microscopy (STEM) and atom
probe tomography (APT). Atom probe specimens were prepared conventionally in a
Ga focused ion ... | 2303.07763v3 |
2023-03-15 | Effect of X-Ray Irradiation on Magnetocaloric Material, (MnNiSi)1-x(Fe2Ge)x | (MnNiSi)1-(Fe2Ge)x composition (x=0.34) alloy was prepared by arc melting,
crushed, and sieved to approximately <32 microns. They were utilized in
examining the possible magnetic and structural changes when exposed to a dosage
of a continuous sweeping rate of ~>120 Gy/min and an absorbed dose of 35 kGy of
X-ray radiati... | 2303.08369v1 |
2023-03-15 | Ultrafast Opto-magnetic Effects in the Extreme Ultraviolet Spectral Range | Coherent light-matter interactions mediated by opto-magnetic phenomena like
the inverse Faraday effect (IFE) are expected to provide a non-thermal pathway
for ultrafast manipulation of magnetism on timescales as short as the
excitation pulse itself. As the IFE scales with the spin-orbit coupling
strength of the involve... | 2303.08564v1 |
2023-03-19 | Dislocation distribution, crystallographic texture evolution and plastic inhomogeneity of Inconel 718 fabricated by laser powder-bed fusion | Plastic inhomogeneity, particularly localised strain, is one of the main
mechanisms responsible for failures in engineering alloys. This work studied
the spatial arrangement and distribution of microstructure and their influence
in the plastic inhomogeneity of Inconel 718 fabricated by additive
manufacturing (AM). In p... | 2303.10522v1 |
2023-03-23 | Thin films dewetting with phase separation: Dependence of surface tension and Hamaker constant on concentration | We study the instability of a thin film composed of two miscible fluids
(binary fluid) placed on a solid planar surface. We include the fact that both
the free surface and wetting energies depend on the mixture concentration. By
assuming a linear relationship between these energies and both the bulk and
surface concent... | 2303.13658v2 |
2023-03-28 | Thermodynamic Interpretaion of Entanglement in Canonical Nonlinearity | For classical discrete system under constant composition, typically reffered
to as substitutional alloys, canonical average acts as nonlinear map F from a
set of potential energy surface U to that of microscopic configuration in
thermodynamic equilibrium, Q, which is called canonical nonlinearity (CN). On
statistical m... | 2303.16311v1 |
2023-03-29 | Machine-Learning Surrogate Model for Accelerating the Search of Stable Ternary Alloys | The prediction of phase diagrams in the search for new phases is a complex
and computationally intensive task. Density functional theory provides, in many
situations, the desired accuracy, but its throughput becomes prohibitively
limited as the number of species involved grows, even when used with local and
semi-local ... | 2303.16597v1 |
2023-03-30 | Towards Quantitative Analysis of Deuterium Absorption in Ferrite and Austenite during Electrochemical Charging by Comparing Cyclic Voltammetry and Cryogenic Transfer Atom Probe Tomography | Hydrogen embrittlement mechanisms of steels have been studied for several
decades. Understanding hydrogen diffusion behavior in steels is crucial towards
both developing predictive models for hydrogen embrittlement and identifying
mitigation strategies. However, because hydrogen has a low atomic mass, it is
extremely c... | 2303.17070v1 |
2023-03-31 | Phase Field Model for Non-equilibrium Interface Conditions | This article presents a new phase-field formulation for non-equilibrium
interface conditions in rapid phase transformations. With a particular way of
defining concentration fields, the classical sharp and diffuse (thick)
interface theories are unified into the present phase-field model. Each point
inside the diffuse in... | 2303.18018v1 |
2023-04-03 | On the effects of transformation strain induced by hydride precipitation | One of the main degradation mechanisms of the zirconium alloys used in
nuclear reactors is hydrogen embrittlement and hydride formation. The formation
of zirconium hydrides is accompanied by a transformation strain, the effects of
which on the development of localized deformation zones are not
well-understood. This stu... | 2304.00919v2 |
2023-04-04 | Constructing and evaluating machine-learned interatomic potentials for Li-based disordered rocksalts | Lithium-based disordered rocksalts (LDRs), which are an important class of
cathodes for advanced Li-ion batteries, represent a complex chemical and
configurational space for conventional density functional theory (DFT)-based
high-throughput screening approaches. Notably, atom-centered machine-learned
interatomic potent... | 2304.01650v1 |
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