publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
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2019-04-23 | Genuine Ohmic van der Waals contact between indium and MoS2 | The formation of an ideal van der Waals (vdW) contacts at
metal/transition-metal dichalcogenide (TMDC) interfaces is a critical step for
the development of high-performance and energy-efficient electronic and
optoelectronic applications based on the two-dimensional (2D) semiconductors.
In overcoming the key chal-lenges... | 1904.10295v2 |
2019-04-26 | Mixed magnetism, nanoscale electronic segregation and ubiquitous first order transitions in giant magnetocaloric MnFeSiP alloys detected by $^{55}$Mn NMR | We report on a study on a representative set of Fe$_{2}$P-based MnFePSi
samples by means of $^{55}$Mn NMR in both zero and applied magnetic field. The
first-order nature of the magnetic transition is demonstrated by truncated
order parameter curves with a large value of the local ordered moment at the
Curie point, even... | 1904.11629v1 |
2019-04-26 | One-step deposition of nano-to-micron-scalable, high-quality digital image correlation patterns for high-strain in-situ multi-microscopy testing | Digital Image Correlation (DIC) is of vital importance in the field of
experimental mechanics, yet, producing suitable DIC patterns for demanding
in-situ mechanical tests remains challenging, especially for ultra-fine
patterns, despite the large number of patterning techniques in the literature.
Therefore, we propose a... | 1904.12047v2 |
2019-06-29 | Terahertz Faraday and Kerr rotation spectroscopy of Bi$_{1-x}$Sb$_x$ films in high magnetic fields up to 30 Tesla | We report results of terahertz Faraday and Kerr rotation spectroscopy
measurements on thin films of $\text{Bi}_{1-x}\text{Sb}_{x}$, an alloy system
that exhibits a semimetal-to-topological-insulator transition as the Sb
composition $x$ increases. By using a single-shot time-domain terahertz
spectroscopy setup combined ... | 1907.00137v1 |
2019-06-30 | Superconducting phase diagram and nontrivial band topology of structurally modulated Sn$_{1-x}$Sb$_{x}$ | We report the discovery of superconductivity in binary alloy
Sn$_{1-x}$Sb$_{x}$ with $x$ in the range of 0.43 to 0.6, which possesses a
modulated rhombohedral structure due to the incommensurate ordering of Sn and
Sb layers along the $c$-axis. The specific heat measurements indicate a weakly
coupled, fully gapped super... | 1907.00320v1 |
2019-07-08 | Combined measurement of velocity and temperature in liquid metal convection | Combined measurements of velocity components and temperature in a turbulent
Rayleigh-B\'enard convection flow at a low Prandtl number of $\mathit{Pr}=
0.029$ and Rayleigh numbers between $10^6 \le \mathit{Ra} \le 6 \times 10^7$
are conducted in a series of experiments with durations of more than a thousand
free-fall ti... | 1907.03472v2 |
2019-07-11 | Structural and magnetic properties of co-sputtered Fe0.8C0.2 thin films | We studied the structural and magnetic properties of \FeC~thin films
deposited by co-sputtering of Fe and C targets in a direct current magnetron
sputtering (dcMS) process at a substrate temperature (\Ts) of 300, 523 and
773\,K. The structure and morphology was measured using x-ray diffraction
(XRD), x-ray absorption n... | 1907.05150v1 |
2019-10-31 | Time-resolving magnetic scattering on rare-earth ferrimagnets with a bright soft-X-ray high-harmonic source | We demonstrate the first time-resolved X-ray resonant magnetic scattering
(tr-XRMS) experiment at the N edge of Tb at 155 eV performed using a tabletop
high-brightness high-harmonic generation (HHG) source. In contrast to static
X-ray imaging applications, such optical-pump X-ray-probe studies pose a
different set of c... | 1910.14263v1 |
2014-06-01 | Semi-Empirical Parameterization of Interatomic Interactions and Kinetics of the Atomic Ordering in Ni-Fe-C Permalloys and Elinvars | Within the framework of the lattice-statics and static fluctuation-wave
methods, the available energies of strain-induced interaction of
interstitial-interstitial, interstitial-substitutional and
substitutional-substitutional impurity atomic pairs are collected and analysed
for f.c.c.-(Ni,Fe)-C solutions allowing for d... | 1406.0164v1 |
2018-08-10 | Development of low radioactivity photomultiplier tubes for the XMASS-I detector | XMASS-I is a single-phase liquid xenon detector whose purpose is direct
detection of dark matter. To achieve the low background requirements necessary
in the detector, a new model of photomultiplier tubes (PMTs), R10789, with a
hexagonal window was developed based on the R8778 PMT used in the XMASS
prototype detector. ... | 1808.03617v2 |
2018-08-31 | Density functional theory for the crystallization of two-dimensional dipolar colloidal alloys | Two-dimensional mixtures of dipolar colloidal particles with different dipole
moments exhibit extremely rich self-assembly behaviour and are relevant to a
wide range of experimental systems, including charged and super-paramagnetic
colloids at liquid interfaces. However, there is a gap in our understanding of
the cryst... | 1808.10729v1 |
2018-12-21 | Correlation between magneto-optical and transport properties of Sr doped manganite films | The features of electronic structure of La0.7Sr0.3MnO3, Pr0.8Sr0.2MnO3, and
Pr0.6Sr0.4MnO3 polycrystalline films of different thickness have been
investigated using magnetic circular dichroism (MCD) in the range of 1.1-4.2
eV. The temperature behavior of the samples electrical resistance were also has
been studied. It ... | 1812.09075v1 |
2019-02-04 | Quantum-critical scale invariance in a transition metal alloy | Quantum-mechanical fluctuations between competing phases at $T=0$ induce
exotic finite-temperature collective excitations that are not described by the
standard Landau Fermi liquid framework. These excitations exhibit anomalous
temperature dependences, or non-Fermi liquid behavior, in the transport and
thermodynamic pr... | 1902.01034v3 |
2019-02-10 | Paradigm shift in electron-based crystallography via machine learning | Accurately determining the crystallographic structure of a material, organic
or inorganic, is a critical primary step in material development and analysis.
The most common practices involve analysis of diffraction patterns produced in
laboratory XRD, TEM, and synchrotron X-ray sources. However, these techniques
are slo... | 1902.03682v1 |
2019-06-15 | Designing, 3D Printing of a Quadruped Robot and Choice of Materials for Fabrication | Purpose-This paper is based on design of a quadruped robot and manufacturing
it with 3-D printer followed by its detailed analysis. It focuses on the
advantages of additive manufacturing rather than conventional manufacturing
techniques and also highlights its limitations. The consequences of choice of
different materi... | 1906.06502v1 |
2019-06-25 | Kondo Lattice Behavior Observed in the CeCu$_9$In$_2$ Compound | We report systematic studies of CeCu$_9$In$_2$, which appears to be a new
Kondo lattice system. Electrical resistivity exhibits a logarithmic law
characteristic of Kondo systems with a broad maximum at $T_{coh}\approx$45 K
and it obeys the Fermi liquid theory at low temperature. Specific heat of
CeCu$_9$In$_2$ is well ... | 1906.10748v2 |
2020-04-02 | An assessment of the J-integral test for a metallic foam | An assessment is made of the J-integral test procedure for initial crack
growth in an open-cell aluminium alloy foam by combining finite element (FE)
simulations with experiment. It is found experimentally that a zone of randomly
failed struts develops ahead of the primary crack tip, and is comparable in
size to that o... | 2004.01053v1 |
2020-04-25 | Reconciliation of experiments and theory on transport properties of iron and the geodynamo | The amount of heat transport from the core, which constrains the dynamics and
thermal evolution of the region, depends on the transport properties of iron.
Ohta et al.(2016) and Konopkova et al.(2016) measured electrical resistivity
and thermal conductivity of iron, respectively, in laser-heated diamond anvil
cells (DA... | 2004.12035v1 |
2020-05-06 | Microstructure evolution and thermal stability of equiatomic CoCrFeNi films on (0001)alpha-Al2O3 | Homogeneous face-centered cubic (fcc) polycrystalline CoCrFeNi films were
deposited at room temperature on (0001)alpha-Al2O3 (c-sapphire). Phase and
morphological stability of 200 to 670 nm thick films were investigated between
973 K and 1423 K. The fcc-phase persists while the original <111> texture of
30-100 nm wide ... | 2005.02883v1 |
2020-08-26 | Understanding the role of Ca segregation on thermal stability, electrical resistivity and mechanical strength of nanostructured aluminum | Achieving a combination of high mechanical strength and high electrical
conductivity in low-weight Al alloys requires a full understanding of the
relationships between nanoscaled features and physical properties. Grain
boundary strengthening through grain size reduction offers some interesting
possibilities but is limi... | 2008.11405v1 |
2021-03-07 | Carbon Free High Loading Silicon Anodes Enabled by Sulfide Solid Electrolytes for Robust All Solid-State Batteries | The development of silicon anodes to replace conventional graphite in efforts
to increase energy densities of lithium-ion batteries has been largely impeded
by poor interfacial stability against liquid electrolytes. Here, stable
operation of 99.9 weight% micro-Si (uSi) anode is enabled by utilizing the
interface passiv... | 2103.04230v1 |
2021-03-08 | All-optical spin switching probability in [Tb/Co] multilayers | Since the first experimental observation of all-optical switching phenomena,
intensive research has been focused on finding suitable magnetic systems that
can be integrated as storage elements within spintronic devices and whose
magnetization can be controlled through ultra-short single laser pulses. We
report here ato... | 2103.05066v1 |
2022-02-17 | Effect of powder bed fusion process parameters on microstructural and mechanical properties of FeCrNi MEA: An atomistic study | In our study, molecular dynamics (MD) simulations of laser powder bed fusion
(LPBF) have been conducted on equimolar FeNiCr medium entropy alloy (MEA)
powders. With the development of newer LPBF technologies capable of printing at
the microscale, an even deeper understanding of the underlying atomistic
effects of the p... | 2202.08568v1 |
2022-03-11 | Superconducting dome associated with the suppression and re-emergence of charge density wave states upon sulfur substitution in CuIr2Te4 chalcogenides | We report the path from the charge density wave (CDW)-bearing superconductor
CuIr2Te4 to the metal insulator transition (MIT)-bearing compound CuIr2S4 by
chemical alloying with the gradual substitution of S for Te. The evolution of
structural and physical properties of the CuIr2Te4-xSx polycrystalline system
with the d... | 2203.05817v1 |
2022-03-14 | The Sabatier principle for Battery Anodes: Chemical Kinetics and Reversible Electrodeposition at Heterointerfaces | How surface chemistry influences reactions occurring thereupon has been a
long-standing question of broad scientific and technological interest for
centuries. Recently, it has re-emerged as a critical question in a
subdiscipline of chemistry - electrochemistry at heterointerphases, where the
answers have implications f... | 2203.08609v3 |
2022-03-19 | Inferring topological transitions in pattern-forming processes with self-supervised learning | The identification and classification of transitions in topological and
microstructural regimes in pattern-forming processes are critical for
understanding and fabricating microstructurally precise novel materials in many
application domains. Unfortunately, relevant microstructure transitions may
depend on process para... | 2203.10204v2 |
2022-03-22 | High-field magnetoresistance of microcrystalline and nanocrystalline Ni metal at 3 K and 300 K | The magnetoresistance (MR) and the magnetization isotherms were studied up to
high magnetic fields at T = 3 K and 300 K for a microcrystalline ($\mu$c) Ni
foil corresponding to bulk Ni and for a nanocrystalline (nc) Ni foil. At T = 3
K, for the $\mu$c-Ni sample with a residual resistivity ratio (RRR) of 331, the
field ... | 2203.11568v1 |
2022-03-28 | The glass-forming ability of binary Lennard-Jones systems | The glass-forming ability (GFA) of alloys, colloidal dispersions, and other
particulate materials, as measured by the critical cooling rate $R_c$, can span
more than ten orders of magnitude. Even after numerous previous studies, the
physical features that control the GFA are still not well understood. For
example, it i... | 2203.15087v1 |
2022-03-30 | One Dimensional Wormhole Corrosion in Metals | Corrosion is a ubiquitous failure mode of materials in extreme environments.
The more localized it is, the more difficult it is to detect and more
deleterious its effects. Often, the progression of localized corrosion is
accompanied by the evolution of porosity in materials, creating internal
void-structures that facil... | 2203.16312v1 |
2022-03-31 | Refinements for Bragg coherent X-ray diffraction imaging: Electron backscatter diffraction alignment and strain field computation | Bragg coherent X-ray diffraction imaging (BCDI) allows the three-dimensional
(3D) measurement of lattice strain along the scattering vector for specific
microcrystals. If at least three linearly independent reflections are measured,
the 3D variation of the full lattice strain tensor within the microcrystal can
be recov... | 2203.17015v3 |
2016-03-16 | Dielectric anomalies and magnetodielectric coupling behavior of single crystalline Ca3Co2O6, a geometrically frustrated magnetic spin-chain system | The dielectric behavior of the single crystals of the spin-chain system
Ca3Co2O6, undergoing geometrically frustrated antiferromagnetic ordering below
25 K, has been investigated as a function of temperature and magnetic field (H)
and compared with magnetization (M) behavior. The results provide evidence for
anisotropi... | 1603.05055v1 |
2017-02-02 | Enhanced IR Light Absorption in Group IV-SiGeSn Core-Shell Nanowires | Sn-containing Si and Ge alloys belong to an emerging family of semiconductors
with the potential to impact group IV semiconductor devices. Indeed, the
ability to independently engineer both lattice parameter and band gap holds the
premise to develop enhanced or novel photonic, optoelectronic, and electronic
devices. Wi... | 1702.00682v1 |
2017-10-12 | Structural origin of the midgap electronic states and the Urbach tail in pnictogen-chalcogenide glasses | We determine the electronic density of states for computationally-generated
bulk samples of amorphous chalcogenide alloys As$_{x}$Se$_{100-x}$. The samples
were generated using a structure-building algorithm reported recently by us
({J. Chem. Phys.} ${\bf 147}$, 114505). Several key features of the calculated
density o... | 1710.04362v3 |
2018-04-03 | Spontaneous Repairing Liquid Metal/Si Nanocomposite as a Smart Conductive-Additive-Free Anode for Lithium-ion Battery | Silicon is a promising candidate for negative electrodes due to its high
theoretical specific capacity (~3579 mAh g-1) and low lithiation potential
(~0.40 V vs Li). However, its practical applications in battery have been
inhibited by the large volume change (~400%) induced by Li+-insertion into Si
lattices. Here, we a... | 1804.00773v2 |
2018-04-06 | Residual Entropy and Refinement of the Third-Law Expression | Although the third law of thermodynamics was established almost a century
ago, it is not yet universally considered to be a fundamental law of physics. A
major problem is that there are many materials having residual entropy.
Amorphous materials and random alloy systems are well-known examples. A
conventional view is t... | 1804.02122v3 |
2019-03-07 | Accurate reconstruction of EBSD datasets by a multimodal data approach using an evolutionary algorithm | A new method has been developed for the correction of the distortions and/or
enhanced phase differentiation in Electron Backscatter Diffraction (EBSD) data.
Using a multi-modal data approach, the method uses segmented images of the
phase of interest (laths, precipitates, voids, inclusions) on images gathered
by backsca... | 1903.02988v2 |
2019-05-07 | QuantumATK: An integrated platform of electronic and atomic-scale modelling tools | QuantumATK is an integrated set of atomic-scale modelling tools developed
since 2003 by professional software engineers in collaboration with academic
researchers. While different aspects and individual modules of the platform
have been previously presented, the purpose of this paper is to give a general
overview of th... | 1905.02794v2 |
2019-07-30 | Investigating radiation damage in nuclear energy materials using JANNuS multiple ion beams | Ion accelerators have been used by material scientists for decades to
investigate radiation damage formation in nuclear materials and thus to emulate
neutron-induced changes. The versatility of conditions in terms of particle
energy, dose rate, fluence, etc., is a key asset of ion beams allowing for
fully instrumented ... | 1908.00627v1 |
2019-08-20 | Ta, Ti and Hf effects on Nb$_3$Sn high-field performance: temperature-dependent dopant occupancy and failure of Kramer extrapolation | The increasing demand for improving the high-field (16-22 T) performance of
Nb$_3$Sn conductors requires a better understanding of the properties of modern
wires much closer to irreversibility field, H$_{Irr}$. In this study we
investigated the impact of Ta, Ti and Hf doping on the high-field pinning
properties, the up... | 1908.07548v1 |
2019-08-26 | Excitons in InP, GaP, GaInP quantum dots: Insights from time-dependent density functional theory | Colloidal quantum dots (QDs) of group III-V are considered as promising
candidates for next-generation environmentally friendly light emitting devices,
yet there appears to be only limited understanding of the underlying electronic
and excitonic properties. Using large-scale density functional theory with the
hybrid B3... | 1908.09430v1 |
2019-09-05 | Polymer-derived SiOC Replica of Material Extrusion-based 3-D Printed Plastics | A promising method for obtaining ceramic components with additive
manufacturing (AM) is to use a two-step process of first printing the artifact
in polymer and then converting it to ceramic using pyrolysis to form polymer
derived ceramics (PDCs). AM of ceramic components using PDCs has been
demonstrated with a number o... | 1909.02442v1 |
2019-09-18 | Electronic correlations in dense iron: from moderate pressure to Earth's core conditions | We discuss the role of dynamical many-electron effects in the physics of iron
and iron-rich solid alloys under applied pressure on the basis of recent ab
initio studies employing the dynamical mean-field theory (DMFT). Electronic
correlations in iron in the moderate pressure range up to 60 GPa are discussed
in the firs... | 1909.08482v1 |
2019-09-23 | Space test of the Equivalence Principle: first results of the MICROSCOPE mission | The Weak Equivalence Principle (WEP), stating that two bodies of different
compositions and/or mass fall at the same rate in a gravitational field
(universality of free fall), is at the very foundation of General Relativity.
The MICROSCOPE mission aims to test its validity to a precision of $10^{-15}$,
two orders of ma... | 1909.10598v1 |
2020-01-30 | Scale bridging materials physics: Active learning workflows and integrable deep neural networks for free energy function representations in alloys | The free energy plays a fundamental role in descriptions of many systems in
continuum physics. Notably, in multiphysics applications, it encodes
thermodynamic coupling between different fields. It thereby gives rise to
driving forces on the dynamics of interaction between the constituent
phenomena. In mechano-chemicall... | 2002.02305v5 |
2020-02-11 | Direct measurement of temporal correlations above the spin-glass transition by coherent resonant magnetic x-ray spectroscopy | In the 1970s a new paradigm was introduced that interacting quenched systems,
such as a spin-glass, have a phase transition in which long time memory of
spatial patterns is realized without spatial correlations. The principal
methods to study the spin-glass transition, besides some elaborate and elegant
theoretical con... | 2002.04259v1 |
2020-02-28 | Stability and energetics of 2D surface crystals in liquid AuSi thin films and nanoscale droplets | Segregation at surfaces of metal-covalent binary liquids is often
non-classical and in extreme cases such as AuSi, the surface crystallizes above
the melting point. In this study, we employ atomic-scale computational
frameworks to study the surface crystallization of AuSi films and droplets as a
function of composition... | 2002.12542v1 |
2020-03-29 | Influence of Pr substitution on physical properties of Ce$_{1-x}$Pr$_x$CoGe$_3$ system: A combined experimental and first-principles study | We present the results of our investigations of physical properties for the
novel Ce$_{1-x}$Pr$_x$CoGe$_3$ system performed with a number of experimental
methods: magnetic susceptibility, specific heat, electrical resistivity,
magnetoresistance, and thermoelectric power. Moreover, the electronic structure
was studied b... | 2003.13131v3 |
2020-06-08 | Effect of epitaxial strain on the electronic structure and magnetic correlations in infinite-layer (Nd,Sr)NiO$_2$ | We present a theoretical study of the effect of electron-electron
interactions and Sr doping on the electronic structure of infinite-layer
(Nd,Sr)NiO$_2$ using the density functional+dynamical mean-field theory
approach. In particular, we explore the impact of epitaxial compressive strain
that experience (Nd,Sr)NiO$_2$... | 2006.05295v2 |
2020-06-14 | Deformation mechanisms of Inconel-718 at nanoscale by molecular dynamics | Ni-based superalloy Inconel-718 is ubiquitous in metal 3D printing where high
cooling rate and thermal gradient are present. These manufacturing conditions
are conducive to high initial dislocation density and porosity or void in the
material. This work proposes a molecular dynamics (MD) analysis method that can
examin... | 2006.07973v1 |
2020-07-21 | Atom probe characterisation of segregation driven Cu and Mn-Ni-Si co-precipitation in neutron irradiated T91 tempered-martensitic steel | The T91 grade and similar 9Cr tempered-martensitic steels (also known as
ferritic-martensitic) are leading candidate structural alloys for fast fission
nuclear and fusion power reactors. At low temperatures (300 to 400 $^\circ$C)
neutron irradiation hardens and embrittles these steels, therefore it is
important to inve... | 2007.10710v1 |
2020-09-17 | High-Throughput Computational-Experimental Screening Protocol for the Discovery of Bimetallic Catalysts | For decades of catalysis research, the d-band center theory that correlates
the d-band center and the adsorbate binding energy has successfully enabled the
accelerated discovery of novel catalyst materials. Recent studies indicate
that, on top of the d-band center value, the full consideration of the d-band
shapes desc... | 2009.08048v1 |
2020-09-30 | Local and electronic structure of Sr1-xGdxTiO3 probed by X-ray absorption spectroscopy | Gadolinium-doped strontium titanate is a typical perovskite structure
material which has been studied due their thermomechanical, termoelectrical and
electrochemical properties. In this study, local and electronic structure of
Sr1-xGdxTiO3 samples were analyzed through X-ray absorption spectroscopy
measurements. The re... | 2010.00094v1 |
2020-10-20 | Epitaxial single-crystal growth of transition metal dichalcogenide monolayers via atomic sawtooth Au surface | Growth of two-dimensional van der Waals layered single-crystal (SC) films is
highly desired to manifest intrinsic material sciences and unprecedented
devices for industrial applications. While wafer-scale SC hexagonal boron
nitride film has been successfully grown, an ideal growth platform for diatomic
transition metal... | 2010.10097v1 |
2020-11-30 | A regime diagram for the slurry F-layer at the base of Earth's outer core | Seismic observations of a slowdown in P wave velocity at the base of Earth's
outer core suggest the presence of a stably-stratified region known as the
F-layer. This raises an important question: how can light elements that drive
the geodynamo pass through the stably-stratified layer without disturbing it?
We consider ... | 2011.14863v2 |
2020-12-04 | Transition from steady to oscillating convection rolls in Rayleigh-Bénard convection under the influence of a horizontal magnetic field | In this study we consider the effect of a horizontal magnetic field on the
Rayleigh-B\'enard convection in a finite liquid metal layer contained in a
cuboid vessel (200 \times 200 \times 40 mm^3). Laboratory experiments are
performed for measuring temperature and flow field in the alloy GaInSn at
Prandtl number Pr = 0.... | 2012.02714v1 |
2020-12-08 | Superconductivity at 253 K in lanthanum-yttrium ternary hydrides | Polyhydrides offer intriguing perspectives as high-temperature
superconductors. Here we report the high-pressure synthesis of a series of
lanthanum-yttrium ternary hydrides: cubic hexahydride $(La,Y)H_{6}$ with a
critical temperature $T_{C}$ = 237 +/- 5 K and decahydrides $(La,Y)H_{10}$ with
a maximum $T_{C}$ ~${253 K}... | 2012.04787v1 |
2020-12-22 | Hierarchically nanostructured thermoelectric materials: Challenges and opportunities for improved power factors | The field of thermoelectric materials has undergone a revolutionary
transformation over the last couple of decades as a result of the ability to
nanostructure and synthesize myriads of materials and their alloys. The ZT
figure of merit, which quantifies the performance of a thermoelectric material
has more than doubled... | 2012.12149v1 |
2020-12-23 | Fluctuations in crystalline plasticity | Recently acoustic signature of dislocation avalanches in HCP materials was
found to be long tailed in size and energy, suggesting critical dynamics. Even
more recently, the intermittent plastic response was found to be generic for
micro- and nano-sized systems independently of their crystallographic symmetry.
These rat... | 2012.12780v2 |
2021-01-24 | Improved-Sensitivity Integral SQUID Magnetometry of (Ga,Mn)N Thin Films in Proximity to Mg-doped GaN | Nominally 45 nm GaN:Mg/ 5 nm (Ga,Mn)N / 45 nm GaN:Mg trilayers structures
prepared by molecular beam epitaxy on GaN-buffered Al2O3 substrates are
investigated to verify whether the indirect co-doping by holes from the
cladding layers can alter the spin-spin interaction in (Ga,Mn)N. The four
investigated structures, dif... | 2101.09804v2 |
2021-01-26 | Data-driven design of a new class of rare-earth free permanent magnets | A new class of rare-earth-free permanent magnets is proposed. The parent
compound of this class is Co$_3$Mn$_2$Ge, and its discovery is the result of
first principles theory combined with experimental synthesis and
characterisation. The theory is based on a high-throughput/data-mining search
among materials listed in t... | 2101.10773v1 |
2021-01-28 | Direct Opto-Electronic Imaging of 2D Semiconductor - 3D Metal Buried Interfaces | The semiconductor-metal junction is one of the most critical factors for high
performance electronic devices. In two-dimensional (2D) semiconductor devices,
minimizing the voltage drop at this junction is particularly challenging and
important. Despite numerous studies concerning contact resistance in 2D
semiconductors... | 2101.12203v1 |
2021-02-11 | Paraelectric KH$_2$PO$_4$ Nanocrystals in Monolithic Mesoporous Silica: Structure and Lattice Dynamics | Combining dielectric crystals with mesoporous solids allows a versatile
design of functional nanomaterials, where the porous host provides a mechanical
rigid scaffold structure and the molecular filling adds the functionalization.
Here, we report a study of the complex lattice dynamics of a
SiO$_2$:KH$_2$PO$_4$ nanocom... | 2102.06268v1 |
2021-02-16 | Lattice dynamics of the excitonic insulator Ta$_2$Ni(Se$_{1-x}$S$_x$)$_5$ | Recently, we employed electronic polarization-resolved Raman spectroscopy to
reveal the strongly correlated excitonic insulator (EI) nature of Ta2NiSe5,
Volkov et al. [arXiv:2007.07344], and also showed that for
Ta$_2$Ni(Se$_{1-x}$S$_x$)$_5$ alloys the critical excitonic fluctuations
diminish with sulfur concentration ... | 2102.07912v3 |
2021-02-26 | Damage accumulation during high temperature fatigue of Ti/SiC$_f$ metal matrix composites under different stress amplitudes | The damage mechanisms and load redistribution of high strength TC17 titanium
alloy/unidirectional SiC fibre composite (fibre diameter = 100 $\mu$m) under
high temperature (350 {\deg}C) fatigue cycling have been investigated in situ
using synchrotron X-ray computed tomography (CT) and X-ray diffraction (XRD)
for high cy... | 2102.13575v1 |
2021-04-23 | Roadmap of spin-orbit torques | Spin-orbit torque (SOT) is an emerging technology that enables the efficient
manipulation of spintronic devices. The initial processes of interest in SOTs
involved electric fields, spin-orbit coupling, conduction electron spins and
magnetization. More recently interest has grown to include a variety of other
processes ... | 2104.11459v2 |
2021-06-17 | Molecular beam epitaxy of single-crystalline bixbyite (In$_{1-x}$Ga$_x$)$_2$O$_3$ films ($x \leq 0.18$): Structural properties and consequences of compositional inhomogeneity | In this work, we show the heteroepitaxial growth of single-crystalline
bixbyite (In$_{1-x}$Ga$_x$)$_2$O$_3$ films on (111)-oriented yttria-stabilized
zirconia substrates using plasma-assisted molecular beam epitaxy under various
growth conditions. A pure In$_2$O$_3$ buffer layer between the substrate and
(In$_{1-x}$Ga$... | 2106.09612v1 |
2021-06-18 | Revealing in-plane grain boundary composition features through machine learning from atom probe tomography data | Grain boundaries (GBs) are planar lattice defects that govern the properties
of many types of polycrystalline materials. Hence, their structures have been
investigated in great detail. However, much less is known about their chemical
features, owing to the experimental difficulties to probe these features at the
atomic... | 2106.10027v1 |
2021-06-28 | Alloying driven transition between ferro- and antiferromagnetism in UTGe compounds: the UCo1-xIrxGe case | The evolution of magnetic properties of isostructural and isoelectronic solid
solutions of the superconducting itinerant 5f-electron ferromagnet UCoGe with
antiferromagnet UIrGe was studied by magnetization, AC susceptibility, specific
heat, and electrical resistivity measurements of a series of UCo1-xIrxGe
compounds i... | 2106.14502v2 |
2021-09-16 | MEAM parameterization for cyclic and tensile deformations of Gold-Silver core-shell systems | Gold-Silver (Au-Ag) core-shell nanostructures are gaining importance in
stretchable electronics where high tensile and fatigue resistance is of
paramount importance. This work proposes the parameterization of a modified
embedded atomic model (MEAM) interatomic potential through density functional
theory (DFT) calculati... | 2109.08196v2 |
2021-09-24 | Quantitative Matching of Forensic Evidence Fragments Utilizing 3D Microscopy Analysis of Fracture Surface Replicas | Fractured surfaces carry unique details that can provide an accurate
quantitative comparison to support comparative forensic analysis of those
fractured surfaces. In this study, a statistical analysis comparison protocol
was applied to a set of 3D topological images of fractured surface pairs and
their replicas to prov... | 2109.11972v1 |
2021-09-30 | Origins of the hydrogen signal in atom probe tomography | Atom Probe Tomography (APT) analysis is being actively used to provide
near-atomic-scale information on the composition of complex materials in
three-dimensions. In recent years, there has been a surge of interest in the
technique to investigate the distribution of hydrogen in metals. However, the
presence of hydrogen ... | 2109.14981v1 |
2021-10-07 | Mapping Structural Heterogeneity at the Nanoscale with Scanning Nano-structure Electron Microscopy (SNEM) | Here we explore the use of scanning electron diffraction coupled with
electron atomic pair distribution function analysis (ePDF) to understand the
local order as a function of position in a complex multicomponent system, a hot
rolled, Ni-encapsulated, Zr$_{65}$Cu$_{17.5}$Ni$_{10}$Al$_{7.5}$ bulk metallic
glass (BMG), w... | 2110.03589v4 |
2021-10-14 | A Low Temperature Structural Transition in Canfieldite, Ag$_8$SnS$_6$, Single Crystals | Canfieldite, Ag$_8$SnS$_6$, is a semiconducting mineral notable for its high
ionic conductivity, photosensitivity, and low thermal conductivity. We report
the solution growth of large single crystals of Ag$_8$SnS$_6$ of mass up to 1 g
from a ternary Ag-Sn-S melt. On cooling from high temperature, Ag$_8$SnS$_6$
undergoe... | 2110.07508v1 |
2021-10-19 | First principle design of new thermoelectrics from TiNiSn based pentanary alloys based on 18 valence electron rule | In this study, we have reported electronic structure, lattice dynamics, and
thermoelectric (TE) transport properties of a new family of pentanary
substituted TiNiSn systems using the 18 valence electron count (VEC) rule. From
our calculated band structures and density of states, we show that by
preserving the 18 VEC th... | 2110.09827v1 |
2021-11-26 | Microstructure and correlated mechanical properties study of Ni-(Fe, Co)-Mn-(Al, In) as-spun ribbons | The Ni-Mn-based shape memory alloys as a promising candidate of elastocaloric
material has been reported in many literatures, especially on bulk samples. The
as-spun ribbon, which has a larger surface area and is more efficient for heat
transfer, is rarely studied and hence of importance. In the present work, we
succee... | 2111.13397v1 |
2021-11-29 | Limited ferromagnetic interactions in monolayers of MPS$_3$ (M=Mn, Ni) | We present a systematic study of the electronic and magnetic properties of
two-dimensional ordered alloys, consisting of two representative hosts
(MnPS$_3$ and NiPS$_3$) of transition metal phosphorus trichalcogenides doped
with $3d$ elements. For both hosts our DFT+U calculations are able to
qualitatively reproduce th... | 2111.15004v3 |
2021-12-06 | Modified Band Alignment Method to Obtain Hybrid Functional Accuracy from Standard DFT: Application to Defects in Highly Mismatched III-V:Bi Alloys | This paper provides an accurate theoretical defect energy database for pure
and Bi-containing III-V (III-V:Bi) materials and investigates efficient methods
for high-throughput defect calculations based on corrections of results
obtained with local and semi-local functionals. Point defects as well as
nearest-neighbor an... | 2112.02798v1 |
2021-12-09 | Enhanced superconductivity with possible re-appearance of charge density wave states in polycrystalline Cu$_{1-x}$Ag$_x$Ir$_2$Te$_4$ alloys | In this study, we determined the effect of doping with the noble metal Ag on
Ir$_2$Te$_4$ superconductors. Based on the resistivity, magnetization, and heat
capacity, we explored the changes in the superconductivity and charge density
wave for Cu$_{1-x}$Ag$_x$Ir$_2$Te$_4$ as a function of isoelectric
substitution. We a... | 2112.04676v1 |
2021-12-14 | Exploring yttrium doped C$_{24}$ fullerene as a high-capacity reversible hydrogen storage material: DFT investigations | By employing the state-of-the-art density functional theory, we report the
hydrogen storage capability of yttrium decorated C$_{24}$ fullerene. Single Y
atom attached on C$_{24}$ fullerene can reversibly adsorb a maximum number of 6
H$_2$ molecules with average adsorption energy -0.37 eV and average desorption
temperat... | 2112.07151v2 |
2021-12-15 | The role of solute concentration in interface instability during alloy solidification: A viewpoint from the free energy | Solidification structures are determined by the interaction between the
interfacial processes and transport processes of heat and solute. In this
paper, we investigate planar instability in directional solidification.
Firstly, the interfacial evolution at the initial growth stage is simulated,
indicating the planar ins... | 2112.07886v7 |
2022-01-18 | A Nanomechanical Testing Framework Yielding Front&Rear-Sided, High-Resolution, Microstructure-Correlated SEM-DIC Strain Fields | The continuous development of new multiphase alloys with improved mechanical
properties requires quantitative microstructure-resolved observation of the
nanoscale deformation mechanisms at, e.g., multiphase interfaces. This calls
for a combinatory approach beyond advanced testing methods such as microscale
strain mappi... | 2201.08249v2 |
2022-05-30 | Chemical bonding in large systems using projected population analysis from real-space density functional theory calculations | We present an efficient and scalable computational approach for conducting
projected population analysis from real-space finite-element (FE) based
Kohn-Sham density functional theory calculations (DFT-FE). This work provides
an important direction towards extracting chemical bonding information from
large-scale DFT cal... | 2205.14836v7 |
2022-08-20 | Topological superconductivity in a topological insulator | Topological superconductivity is an exotic quantum phenomenon with coupled
nontrivial topological order and superconductivity together. A direct idea for
producing topological superconductors is to create superconductivity based on
the well recognized topological insulators. The topological insulating states
in highly ... | 2208.09609v1 |
2022-09-05 | Glassy atomic vibrations and blurry electronic structures created by local structural disorders in high-entropy metal telluride superconductors | The motivation of this work is our recent observation of the robustness of
superconductivity in a High-entropy (HE) superconductor
Ag0.2In0.2Sn0.2Pb0.2Bi0.2Te (CsCl-type) to external pressure. The
superconducting transition temperature (Tc) of Ag0.2In0.2Sn0.2Pb0.2Bi0.2Te is
almost constant with pressure, described as r... | 2209.01905v1 |
2022-09-09 | Quantitative analysis of thin metal powder layers via transmission X-ray imaging and discrete element simulation: Blade-based spreading approaches | Spreading uniform and dense layers is of paramount importance to creating
high-quality components using powder bed additive manufacturing (AM).
Blade-like tools are often employed for spreading powder metal feedstocks,
especially in laser powder bed fusion and electron beam melting, where powders
are characterized by a... | 2209.04320v1 |
2022-09-12 | A deep Aurum reservoir: Stable compounds of two bulk-immiscible metals under pressure | The Earth's crust is known to be depleted of gold, among other slightly heavy
noble metals transported by magma from the Earth's mantle to the crust. The
bulk silicate Earth (BSE) model also suggests significant depletion of Au in
the silicate mantle itself, which cannot be explained by the amount of Au in
the mantle's... | 2209.05652v1 |
2022-09-22 | Computational Discovery of Energy-Efficient Heat Treatment for Microstructure Design using Deep Reinforcement Learning | Deep Reinforcement Learning (DRL) is employed to develop autonomously
optimized and custom-designed heat-treatment processes that are both,
microstructure-sensitive and energy efficient. Different from conventional
supervised machine learning, DRL does not rely on static neural network
training from data alone, but a l... | 2209.11259v1 |
2022-11-08 | An Incremental Phase Mapping Approach for X-ray Diffraction Patterns using Binary Peak Representations | Despite the huge advancement in knowledge discovery and data mining
techniques, the X-ray diffraction (XRD) analysis process has mostly remained
untouched and still involves manual investigation, comparison, and
verification. Due to the large volume of XRD samples from high-throughput XRD
experiments, it has become imp... | 2211.04011v1 |
2022-11-15 | Atomic motifs govern the decoration of grain boundaries by interstitial solutes | Grain boundaries, the two-dimensional (2D) defects between differently
oriented crystals, control mechanical and transport properties of materials.
Our fundamental understanding of grain boundaries is still incomplete even
after nearly a century and a half of research since Sorby first imaged grains.
Here, we present a... | 2211.08261v2 |
2022-12-16 | Electronic Structure and Core Spectroscopy of Scandium Fluoride Polymorphs | The microscopic knowledge of the structural, energetic, and electronic
properties of scandium fluoride is still incomplete, despite the relevance of
this material as an intermediate for the manufacturing of Al-Sc alloys. In a
work based on first-principles calculations and x-ray spectroscopy, we assess
the stability an... | 2212.08556v2 |
2023-01-05 | Virtual Node Graph Neural Network for Full Phonon Prediction | The structure-property relationship plays a central role in materials
science. Understanding the structure-property relationship in solid-state
materials is crucial for structure design with optimized properties. The past
few years witnessed remarkable progress in correlating structures with
properties in crystalline m... | 2301.02197v1 |
2023-01-19 | A Cahn-Hilliard phase field model coupled to an Allen-Cahn model of viscoelasticity at large strains | We propose a new Cahn-Hilliard phase field model coupled to incompressible
viscoelasticity at large strains, obtained from a diffuse interface mixture
model and formulated in the Eulerian configuration. A new kind of diffusive
regularization, of Allen-Cahn type, is introduced in the transport equation for
the deformati... | 2301.08341v1 |
2023-01-31 | A numerical study of the effect of discretization methods on the crystal plasticity finite element method | The present report describes a big data numerical study of crystal plasticity
finite element (CPFE) modelling using static and grain-based meshing to
investigate the dependence of the results on the discretization approach.
Static mesh refers to the integration point-based representation of the
microstructure in which ... | 2301.13713v1 |
2023-01-31 | Triple Halide Wide Bandgap Perovskites for Efficient Indoor Photovoltaics | Indoor photovoltaics are receiving tremendous attention due to the continuous
development of the Internet of Things (IoT). Here we report a triple anion (TA)
perovskite CH3NH3PbI2.6(BrCl)0.2 with a tailored bandgap suitable for
maximizing indoor light harvesting compared to methyl ammonium lead iodide
CH3NH3PbI3. The b... | 2301.13772v1 |
2023-02-16 | Observation of Conventional Near Room Temperature Superconductivity in Carbonaceous Sulfur Hydride | The phenomenon of high temperature superconductivity, approaching room
temperature, has been realized in a number of hydrogen-dominant alloy systems
under high pressure conditions1-12. A significant discovery in reaching room
temperature superconductivity is the photo-induced reaction of sulfur,
hydrogen, and carbon th... | 2302.08622v2 |
2023-03-01 | Thermodynamically consistent non-isothermal phase-field modelling of elastocaloric effect: indirect vs direct method | Modelling elastocaloric effect (eCE) is crucial for the design of
environmentally friendly and energy-efficient eCE based solid-state cooling
devices. Here, a thermodynamically consistent non-isothermal phase-field model
(PFM) coupling martensitic transformation with mechanics and heat transfer is
developed and applied... | 2303.00309v4 |
2023-03-08 | Modeling the evolution of representative dislocation structures under high thermo-mechanical conditions during Additive Manufacturing of Alloys | Mesoscale simulations of discrete defects in metals provide an ideal
framework to investigate the micro-scale mechanisms governing the plastic
deformation under high thermal and mechanical loading conditions. To bridge
size and time-scale while limiting computational effort, typically the concept
of representative volu... | 2303.04476v2 |
2023-03-16 | A simply solvable model capturing the approach to statistical self-similarity for the diffusive coarsening of bubbles, droplets, and grains | Aqueous foams and a wide range of related systems are believed to coarsen by
gas diffusion between neighboring domains into a statistically self-similar
scaling state, after the decay of initial transients, such that dimensionless
size and shape distributions become time independent and the average grows as a
power law... | 2303.09612v2 |
2023-03-18 | Terahertz-to-infrared converters for imaging the human skin cancer: challenges and feasibility | Purpose: The terahertz (THz) medical imaging is a promising noninvasive
technique for monitoring the skin's conditions, early detection of the human
skin cancer, and recovery from burns and wounds. It can be applied for
visualization of healing process directly through clinical dressings and
restorative ointments, mini... | 2303.10518v1 |
2023-04-10 | In-situ crack and keyhole pore detection in laser directed energy deposition through acoustic signal and deep learning | Cracks and keyhole pores are detrimental defects in alloys produced by laser
directed energy deposition (LDED). Laser-material interaction sound may hold
information about underlying complex physical events such as crack propagation
and pores formation. However, due to the noisy environment and intricate signal
content... | 2304.04598v1 |
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