publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
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2022-08-05 | Importance of exact exchange to the geometric and electronic structures of Cs$_2$$B$$B'$$X_6$ double perovskites | We investigate the lead-free halide double perovskites (HDPs) Cs$ _2BB'X_6$
($B$=Ag, Na; $B'$=In, Bi; $X$=Cl, Br) via first-principles calculations. We
find that both the geometric and electric structures of the HDPs obtained by
the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional are much better than those
of the Perde... | 2208.02950v1 |
2022-08-06 | Defect control in the Heisenberg-Kitaev candidate material NaRuO$_2$ | The combination of geometric frustration, extended hopping, spin-orbit
coupling, and a disordered magnetic ground state make NaRuO$_{2}$ an attractive
Heisenberg-Kitaev candidate material. Historically, NaRuO$_2$ has been a
challenging material to produce, even in polycrystalline form. Here we present
synthetic efforts... | 2208.03428v2 |
2022-08-08 | Origami-based Zygote structure enables pluripotent shape-transforming deployable structure | We propose an algorithmic framework of a pluripotent structure evolving from
a simple compact structure into diverse complex 3-D structures for designing
the shape transformable, reconfigurable, and deployable structures and robots.
Our algorithmic approach suggests a way of transforming a compact structure
consisting ... | 2208.04204v1 |
2022-08-09 | Single crystal synthesis and low-lying electronic structure of V$_3$S$_4$ | We report successful growth of millimeter-sized high quality single crystals
of V$_3$S$_4$, a candidate topological semimetal belonging to a low-symmetry
space group and consisting of only low atomic number elements. Using density
functional theory calculations and angle-resolved photoemission spectroscopy,
we show tha... | 2208.04586v2 |
2022-08-09 | Pressure-Independent Through-Plane Electrical Conductivity Measurements of Highly Filled Conductive Polymer Composites | Highly filled conductive polymer composites (CPCs) are widely used in
applications such as bipolar plate materials for polymer electrolyte membrane
fuel cells and redox flow batteries, electromagnetic interference shielding and
sensors due to their useful electrical properties. A common method for
determining through-p... | 2208.04643v1 |
2022-08-11 | A versatile platform for graphene nanoribbon synthesis, electronic decoupling, and spin polarized measurements | The on-surface synthesis of nano-graphenes has led the charge in prototyping
structures with perspectives beyond silicon-based technology. Following reports
of open-shell systems in graphene-nanoribbons (GNR), a flurry of research
activities is directed at investigating their magnetic properties with a keen
eye for spi... | 2208.05760v1 |
2022-08-15 | Absorption of Transverse Spin Current in Ferromagnetic NiCu: Dominance of Bulk Dephasing over Spin-Flip Scattering | In ferromagnetic metals, transverse spin currents are thought to be absorbed
via dephasing -- i.e., destructive interference of spins precessing about the
strong exchange field. Yet, due to the ultrashort coherence length of
$\approx$1 nm in typical ferromagnetic thin films, it is difficult to
distinguish dephasing in ... | 2208.07294v1 |
2022-08-16 | Accelerating nanomaterials discovery with artificial intelligence at the HPC centers | Study of properties of chemicals, drugs, biomaterials and alloys requires
decades of dedicated work. Often times the outcome, however, is not what is
expected for practical applications. This research procedure can be inverted by
the new artificial intelligence and optimization methods. Instead of studying
the properti... | 2208.07612v1 |
2022-08-19 | A level-set formulation to simulate diffusive solid/solid phase transformation in polycrystalline metallic materials -- Application to austenite decomposition in steels | Numerous full-field numerical methods exist concerning the digital
description of polycrystalline materials and the modeling of their evolution
during thermomechanical treatments. However, these strategies are globally
dedicated to the modeling of recrystallization and grain growth for
single-phase materials, or to the... | 2208.09434v1 |
2022-08-24 | Multi-scale plasticity homogenization of Sn-3Ag-0.5Cu: from β-Sn micropillars to polycrystals with intermetallics | The mechanical properties of $\beta$-Sn single crystals have been
systematically investigated using a combined methodology of micropillar tests
and rate-dependent crystal plasticity modelling. The slip strength and rate
sensitivity of several key slip systems within $\beta$-Sn single crystals have
been determined. Cons... | 2208.11453v1 |
2022-08-27 | Magnetic bond-order potential for iron-cobalt alloys | For large-scale atomistic simulations of magnetic materials, the interplay of
atomic and magnetic degrees of freedom needs to be described with high
computational efficiency. Here we present an analytic bond-order potential
(BOP) for iron-cobalt, an interatomic potential based on a coarse-grained
description of the ele... | 2208.12973v2 |
2022-09-12 | Unified Graph Neural Network Force-field for the Periodic Table | Classical force fields (FF) based on machine learning (ML) methods show great
potential for large scale simulations of materials. MLFFs have hitherto largely
been designed and fitted for specific systems and are not usually transferable
to chemistries beyond the specific training set. We develop a unified
atomisitic li... | 2209.05554v2 |
2022-09-16 | Parallel energy stable phase field simulations of Ni-based alloys system | In this paper, we investigate numerical methods for solving Nickel-based
phase field system related to free energy, including the elastic energy and
logarithmic type functionals. To address the challenge posed by the particular
free energy functional, we propose a semi-implicit scheme based on the discrete
variational ... | 2209.08001v1 |
2022-09-20 | Stabilizing polar phases in binary metal oxides by hole doping | The recent observation of ferroelectricity in the metastable phases of binary
metal oxides, such as HfO2, ZrO2, Hf0.5Zr0.5O2, and Ga2O3, has garnered a lot
of attention. These metastable ferroelectric phases are typically stabilized
through epitaxial growth, alloying, or defect engineering. Here, we propose
hole doping... | 2209.09436v3 |
2022-09-21 | Influence of oscillatory shear on nucleation in metallic glasses: a molecular dynamics study | The process of crystal nucleation can be accelerated or retarded by
ultrasonic vibration, which is particularly attractive for the addictive
manufacture and thermoplastic forming of metallic glasses, however, the effect
and mechanism of oscillatory loading on the nucleation process are still
elusive. By using molecular... | 2209.10068v2 |
2022-09-27 | Chemical Partitioning at Crystalline Defects in PtAu as a Pathway to Stabilize Electrocatalysts | Dissolution of electrocatalysts during long-term and dynamic operation is a
challenging problem in energy conversion and storage devices such as fuel cells
and electrolyzers. To develop stable electrocatalysts, we adopt the design
concept of segregation engineering, which uses solute segregation prone to
electrochemica... | 2209.13166v1 |
2022-09-27 | Safe Balancing Control of a Soft Legged Robot | Legged robots constructed from soft materials are commonly claimed to
demonstrate safer, more robust environmental interactions than their rigid
counterparts. However, this motivating feature of soft robots requires more
rigorous development for comparison to rigid locomotion. This article presents
a soft legged robot ... | 2209.13715v1 |
2022-09-28 | Scheduling of Missions with Constrained Tasks for Heterogeneous Robot Systems | We present a formal tasK AllocatioN and scheduling apprOAch for multi-robot
missions (KANOA). KANOA supports two important types of task constraints: task
ordering, which requires the execution of several tasks in a specified order;
and joint tasks, which indicates tasks that must be performed by more than one
robot. T... | 2209.14040v1 |
2022-10-04 | Localization in a one-dimensional alloy with an arbitrary distribution of spacing between impurities: Application to Lévy glass | We have studied the localization of waves in a one-dimensional lattice
consisting of impurities where the spacing between consecutive impurities can
take certain values with given probabilities. In general, such a distribution
of impurities induces correlations in the disorder. In particular with a
power-law distributi... | 2210.01377v1 |
2022-10-05 | Partial Equilibration Scenario in 3D athermal martensites quenched below first-order transition temperatures | To test a Partial Equilibration Scenario (PES) of Ritort and colleagues, we
do Monte Carlo simulations of discretized-strain spin models, for four 3D
martensitic structural transitions under quenches to a bath temperature $T
<T_0$ below a first-order transition. The ageing system faces entropy barriers,
in {\it searche... | 2210.01997v1 |
2022-10-05 | Direct TEM observation and quantification of the Gibbs-Thomson effect in a nickel superalloy | Gibbs-Thompson effect is the general term referring to the influence of
interfaces on the course of phase transformations such as precipitation or
solidification. Whilst attention is most often focused on the Gibbs-Thomson
effect on nucleation, growth and coarsening, the present study considers the
reverse process of p... | 2210.02133v1 |
2022-10-06 | Quantum spin Hall phase in GeSn heterostructures on silicon | Quantum phases of solid-state electron systems look poised to sustain exotic
phenomena and a very rich spin physics. We propose a practical silicon-based
architecture that spontaneously sustains topological properties, while being
fully compatible with the high-volume manufacturing capabilities of modern
microelectroni... | 2210.02981v1 |
2022-10-07 | Defects in Halide Perovskites: Does It Help to Switch from 3D to 2D? | Ruddlesden-Popper hybrid iodide 2D perovskites are put forward as stable
alternatives to their 3D counterparts. Using first-principles calculations, we
demonstrate that equilibrium concentrations of point defects in the 2D
perovskites PEA$_2$PbI$_4$, BA$_2$PbI$_4$, and PEA$_2$SnI$_4$ (PEA: phenethyl
ammonium, BA: butyl... | 2210.03415v1 |
2022-10-11 | Self organized criticality of magnetic avalanches in disordered ferrimagnetic material | We observe multiple step-like jumps in a Dy-Fe-Ga-based ferrimagnetic alloy
in its magnetic hysteresis curve at 2 K. The observed jumps have a stochastic
character with respect to their magnitude and the critical field of occurrence,
and the jumps do not show any temporal effect. The jump size distribution
follows a po... | 2210.05183v1 |
2022-10-12 | Model order reduction of solidification problems | Advection driven problems are known to be difficult to model with a reduced
basis because of a slow decay of the Kolmogorov $N$-width. This paper
investigates how this challenge transfers to the context of solidification
problems and tries to answer when and to what extend reduced order models
(ROMs) work for solidific... | 2210.06169v1 |
2022-10-15 | Study on electro-optic noise in crystalline coatings toward future gravitational wave detectors | Thermal noise in high-reflectivity mirror coatings is a limiting factor in
ground-based gravitational wave detectors. Reducing this coating thermal noise
improves the sensitivity of detectors and enriches the scientific outcome of
observing runs. Crystalline gallium arsenide and aluminum-alloyed gallium
arsenide (refer... | 2210.08381v1 |
2022-10-18 | Modulated Kondo screening along magnetic mirror twin boundaries in monolayer MoS2 on graphene | A many-body resonance emerges at the Fermi energy when an electron bath
screens the magnetic moment of a half-filled impurity level. This Kondo effect,
originally introduced to explain the abnormal resistivity behavior in bulk
magnetic alloys, has been realized in many quantum systems over the past
decades, such as qua... | 2210.09675v2 |
2022-10-19 | Order Parameter Engineering for Random Systems | The chemical short-range order (CSRO) in the crystalline materials influences
the properties and its effect is particularly important in the context of the
multicomponent materials. We propose a scheme for CSRO parameter or
$\mathrm{\Delta-}$parameter in terms of number of like and unlike bonds in the
multicomponent sy... | 2210.10339v1 |
2022-10-20 | Strong variation of spin-orbit torques with relative spin relaxation rates in ferrimagnets | Spin-orbit torques (SOTs) have been widely understood as an interfacial
transfer of spin that is independent of the bulk properties of the magnetic
layer. Here, we report that SOTs acting on ferrimagnetic FexTb1-x layers
decrease and vanish upon approaching the magnetic compensation point because
the rate of spin trans... | 2210.11042v1 |
2022-10-21 | RVE Analysis in LS-DYNA for High-fidelity Multiscale Material Modeling | In modern engineering designs, advanced materials (e.g.,
fiber/particle-reinforced polymers, metallic alloys, laminar composites, etc.)
are widely used, where microscale heterogeneities such as grains, inclusions,
voids, micro-cracks, and interfaces significantly affect the macroscopic
constitutive behaviors. Obviously... | 2210.11761v1 |
2022-10-27 | Precisely computing phonons via irreducible derivatives | Computing phonons from first-principles is typically considered a solved
problem, yet inadequacies in existing techniques continue to yield deficient
results in systems with sensitive phonons. Here we circumvent this issue using
the lone irreducible derivative (LID) and bundled irreducible derivative (BID)
approaches t... | 2210.15636v1 |
2022-10-31 | Dependence of the electronic structure of $β$-Si$_{6-z}$Al$_{z}$O$_{z}$N$_{8-z}$ on the (Al,O) concentration $z$ and on the temperature | SiAlON is a prominent example of systems suitable as hosts for creating
materials for light-emitting diodes (LEDs). In this work, the electronic
structure of a series of semiordered and disordered SiAlON systems is
investigated by means of ab initio calculations, using the FLAPW and Green
function KKR methods. Finite t... | 2210.17397v1 |
2022-11-04 | InAs/MoRe hybrid semiconductor/superconductor nanowire devices | Implementing superconductors capable of proximity-inducing a large energy-gap
in semiconductors in the presence of strong magnetic fields is a major goal
towards applications of semiconductor/superconductor hybrid materials in future
quantum information technologies. Here, we study the performance of devices
consisting... | 2211.02454v1 |
2022-11-07 | First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions | The whole Al-Li phase diagram is predicted from first principles calculations
and statistical mechanics including the effect of configurational and
vibrational entropy. The formation enthalpy of different configurations at
different temperatures was accurately predicted by means of cluster expansions
that were fitted f... | 2211.03664v1 |
2022-11-09 | Detection of the onset of yielding and creep failure from digital image correlation | There are a multitude of applications in which structural materials would be
desired to be nondestructively evaluated, while in a component, for plasticity
and failure characteristics. In this way, safety and resilience features can be
significantly improved. Nevertheless, while failure can be visible through
cracks, p... | 2211.04794v1 |
2022-11-11 | A viewpoint from dissipative dynamics on diffusion-controlled directional solidification | The existing theoretical analyses of solidification dynamics lack the
insights of historical relevance and transport processes in the whole system.
Through the phase-field model, this paper investigates the evolution in the
whole domain during entire directional solidification. First, the evolution of
characteristic pa... | 2211.06207v3 |
2022-11-13 | Cavity nucleation in single-component homogeneous amorphous solids under negative pressure | Understanding the cavity formation and cavity growth mechanisms in solids has
fundamental and applied importance for the correct determination of their
exploitation capabilities and mechanical characteristics. In this work, we
present the molecular dynamics simulation results for the process of
homogeneous formation of... | 2211.06965v1 |
2022-11-15 | Shear-band cavitation determines the shape of the stress-strain curve of metallic glasses | Metallic glasses are known to have a remarkably robust yield strength,
admitting Weibull moduli as high as for crystalline engineering alloys.
However, their post-yielding behavior is strongly varying, with large scatter
in both flow stress levels and strains at failure. Using x-ray tomography we
reveal for the first t... | 2211.08492v1 |
2022-11-16 | Carrier and Phonon Dynamics in Multilayer WSe2 captured by Extreme Ultraviolet Transient Absorption Spectroscopy | Carrier and phonon dynamics in a multilayer WSe2 film are captured by extreme
ultraviolet (XUV) transient absorption (TA) spectroscopy at the W N6,7, W O2,3,
and Se M4,5 edges (30-60 eV). After the broadband optical pump pulse, the XUV
probe directly reports on occupations of optically excited holes and
phonon-induced ... | 2211.08731v2 |
2022-11-16 | Synaptic modulation of conductivity and magnetism in a CoPt-based electrochemical transistor | Among various types of neuromorphic devices towards artificial intelligence,
the electrochemical synaptic transistor emerges, in which the channel
conductance is modulated by the insertion of ions according to the history of
gate voltage across the electrolyte. Despite the striking progress in exploring
novel channel m... | 2211.08886v1 |
2022-11-04 | Fitting the grain orientation distribution of a polycrystalline material conditioned on a Laguerre tessellation | The description of distributions related to grain microstructure helps
physicists to understand the processes in materials and their properties. This
paper presents a general statistical methodology for the analysis of
crystallographic orientations of grains in a 3D Laguerre tessellation dataset
which represents the mi... | 2211.11536v1 |
2022-11-24 | Large Magnetic-Field-Induced Strains in Sintered Chromium Tellurides | Sintered samples of Cr3Te4 and Cr2Te3 are found to show large strains
accompanied by large volume changes under a magnetic field. In Cr3Te4, volume
increases of deltaV/V = 500-1170 ppm by applying a magnetic field of 9 T are
observed over the entire temperature range below 350 K. At room temperature,
the deltaV/V value... | 2211.13388v1 |
2022-11-24 | Influence of non-local damping on magnon properties of ferromagnets | We study the influence of non-local damping on magnon properties of Fe, Co,
Ni and Fe$_{1-x}$Co$_{x}$ ($x=30\%,50\%$) alloys. The Gilbert damping parameter
is typically considered as a local scalar both in experiment and in theoretical
modelling. However, recent works have revealed that Gilbert damping is a
non-local q... | 2211.13486v1 |
2022-11-28 | Anomalous Nernst effect in compensated ferrimagnetic CoxGd1-x films | The anomalous Nernst effect (ANE) is one of the most intriguing
thermoelectric phenomena which has attracted growing interest both for its
underlying physics and potential applications. Typically, a large ANE response
is observed in magnets with pronounced magnetizations or nontrivial Berry
curvature. Here, we report a... | 2211.15074v1 |
2022-11-28 | Interstitial segregation has the potential to mitigate liquid metal embrittlement in iron | The embrittlement of metallic alloys by liquid metals leads to catastrophic
material failure and severely impacts their structural integrity. The weakening
of grain boundaries by the ingress of liquid metal and preceding segregation in
the solid are thought to promote early fracture. However, the potential of
balancing... | 2211.15216v1 |
2022-11-29 | 3D time-resolved analysis of the evolution metamagnetic phase transition in FeRh system | The FeRh alloy is an attractive material for studies of magnetic first-order
phase transitions. The phase transition in FeRh from an antiferromagnetic to
the ferromagnetic state is accompanied by the nucleation, growth, and merging
of ferromagnetic clusters. The ferromagnetic phase evolution is studied in
detail, and i... | 2211.15984v1 |
2022-11-29 | Lateral quantum confinement regulates charge carrier transfer and biexciton interaction in CdSe/CdSeS core/crown nanoplatelets | Charge carrier dynamics essentially determine the performance of various
optoelectronic applications of colloidal semiconductor nanocrystals. Among
them, two-dimensional nanoplatelets provide new adjustment freedom for their
unique core/crown heterostructure. Herein, we demonstrate that by fine-tuning
the core size and... | 2211.16252v1 |
2022-11-30 | Fabrication and Characterization of Magnetic-Field-Resilient MoRe Superconducting Coplanar Waveguide Resonators | Magnetic-field-resilient superconducting coplanar waveguide (SCPW) resonators
are essential for developing integrated quantum circuits of various qubits and
quantum memory devices. Molybdenum-Rhenium (MoRe), which is a disordered
superconducting alloy forming a highly transparent contact to the graphene and
carbon nano... | 2211.16948v1 |
2022-11-30 | Impact of Dzyaloshinskii-Moriya and anisotropic exchange interactions on the cubic kagome antiferromagnets Mn$_3$X and Mn$_3$AB | We perform a symmetry analysis of the ABC-stacked kagome planes of Mn atoms
common to the $L1_2$ Mn$_3$X and antiperovskite Mn$_3$AB alloys. In addition to
the single-ion-anisotropy and Kitaev-type anisotropic exchange known to
stabilize 120{\deg} spin structures in these materials, our analysis results in
a staggered ... | 2211.17243v1 |
2022-12-02 | Atomic resolution observations of silver segregation in a [111] tilt grain boundary in copper | Alloying a material and hence segregating solutes to grain boundaries is one
way to tailor a material to the demands of its application. Direct observation
of solute segregation is necessary to understand how the interfacial properties
are altered. In this study, we investigate the atomic structure of a high angle
grai... | 2212.01180v1 |
2022-12-05 | Magnetic shielding for large photoelectron multipliers for the OSIRIS facility of the JUNO detector | We present the technical design and characteristics of the magnetic shield
developed for 20" PMTs of the low-background OSIRIS facility. A ribbon of
amorphous alloy with the extreme magnetic permeability was used in its design
providing the excellent efficiency in screening the Earth's magnetic field with
a relatively ... | 2212.02562v3 |
2022-12-07 | Concentration behavior of liquidus temperatures and undercooling of Al-Cu-Co at normal pressure | Differential thermal analysis has been conducted for the Al-Cu-Co alloys with
the composition range of 15 at.% Co and 10 to 30 at.% Cu, and 25 at.% Co and
2.5 to 20 at.% Co. The features of the formation of solid phases have been
studied during the crystallization in a crucible in the conditions of slow
cooling (rate o... | 2212.03535v1 |
2022-12-08 | The Effect of short-range order on the viscosity and crystallization of Al-Mg melts | In this work, using the methods of viscosimetry and thermal analysis, the
concentration changes in the values of the supercooling viscosity of Al-Mg
melts with Mg content from 2.5 to 95 at.% are studied. It is shown that the
temperature dependences of viscosity are well described by an exponential
dependence. The conce... | 2212.04404v1 |
2022-12-13 | Logarithmic wave-mechanical effects in polycrystalline metals: Theory and experiment | Schrodinger-type wave equations with logarithmic nonlinearity occur in
hydrodynamic models of Korteweg-type materials with capillarity and surface
tension, which can undergo liquid-solid or liquid-gas phase transitions. One of
the predictions of the theory is a periodic pattern of density inhomogeneities
occurring in t... | 2212.06407v1 |
2022-12-21 | High-temperature stable refractory high-entropy nanoalloys with enhanced sinterability | Nanocrystalline alloys (nanoalloys) are prone to grain growth. It is known
that grain boundary segregation and precipitation can stabilize nanoalloys, but
the stabilization becomes less effective at high temperatures and adding grain
growth inhibitors often reduces sinterability. Herein, we have simultaneously
achieved... | 2212.10932v1 |
2022-12-21 | Random spin-orbit gates in the system of a Topological insulator and a Quantum dot | The spin-dependent scattering process in a system of topological insulator
and quantum dot is studied. The unitary scattering process is viewed as a gate
transformation applied to an initial state of two electrons. Due to the
randomness imposed through the impurities and alloying-induced effects of band
parameters, the... | 2212.11026v1 |
2022-12-22 | Magnetoelasticity-driven phase inversion of ultrafast spin precession in NixFe100-x thin films | We present strong evidences for the deterministic role of magnetoelasticity
in ultrafast spin dynamics of ferromagnetic NixFe100-x alloy films. Without a
change in the crystal structure, we observed sudden Pi-phase inversion of the
spin precession in the range of x = 87.0 - 97.5. In addition, it was found that
the phas... | 2212.11852v1 |
2022-12-27 | Determination of the ensemble transition dipole moments of self-assembled quantum dot films by time and angle resolved emission spectroscopy measurements | The spontaneous emission of light in semiconductors is due to the excitonic
relaxation process. The emission of light requires a change in the transition
dipole matrix of the system. This is captured in terms of the physical quantity
called transition dipole moment. The transition dipole moment (TDM)
characterizes the ... | 2212.13510v1 |
2023-01-03 | The antiferromagnetic phase transition in the layered Cu$_{0.15}$Fe$_{0.85}$PS$_3$ semiconductor: experiment and DFT modelling | The experimental studies of the paramagnetic-antiferromagnetic phase
transition through M\"{o}ssbauer spectroscopy and measurements of temperature
and field dependencies of magnetic susceptibility in the layered
Cu$_{0.15}$Fe$_{0.85}$PS$_3$ crystal are presented. The peculiar behavior of
the magnetization - field depen... | 2301.01338v1 |
2023-01-07 | Significance of Strain Rate in Severe Plastic Deformation on Steady-State Microstructure and Strength | The microstructure and mechanical properties of materials saturate to steady
states after severe plastic deformation (SPD). Despite the well-known effect of
temperature on the steady-state microstructure, there is no general agreement
on the significance of strain rate and the applicability of the Zener-Hollomon
parame... | 2301.02805v1 |
2023-01-08 | Spin glass behavior in amorphous Cr2Ge2Te6 phase-change alloy | The layered crystal structure of Cr2Ge2Te6 shows ferromagnetic ordering at
the two-dimensional limit, which holds promise for spintronic applications.
However, external voltage pulses can trigger amorphization of the material in
nanoscale electronic devices, and it is unclear whether the loss of structural
ordering lea... | 2301.02974v2 |
2023-01-07 | Defective high-entropy oxide photocatalyst with high activity for CO2 conversion | High-entropy oxides (HEOs), as a new family of materials with five or more
principal cations, have shown promising properties for various applications. In
this work and inspired by inherent defective and strained structure of HEOs,
photocatalytic CO2 conversion is examined on a dual-phase TiZrNbHfTaO11
synthesized by a... | 2301.05008v1 |
2023-01-19 | Unusual anisotropic magnetoresistance due to magnetization-dependent spin-orbit interactions | One of recent surprising discoveries is the unusual anisotropic
magnetoresistance (UAMR) that depends on two magnetization components
perpendicular to the current differently, in contrast to the conventional
anisotropic magnetoresistance (AMR) that predicts no change in resistance when
the magnetization varies in the p... | 2301.07886v1 |
2023-01-20 | Inhibited spontaneous emission of quantum dots weakly coupled to off resonant silver nanoplatelets and silver nanowires | Spontaneous emission (SE) rate of any light emitters directly scales with the
locally available modes for photons. The emission rate can be modified, by
changing the dielectric environment of light emitters. Generally cavities with
modes in resonance to light emission frequency, are used to amplify the light
emission r... | 2301.08702v2 |
2023-01-27 | Fracture properties of La(Fe,Mn,Si)13 magnetocaloric materials | La(Fe,Mn,Si)13 alloys are a promising material family for magnetic
refrigeration. Challenges associated with their structural integrity during
device assembly and operation requires deep understanding of the mechanical
properties. Here we developed a workflow to quantitatively study the fracture
properties of La(Fe,Mn,... | 2301.11872v1 |
2023-02-05 | Dramatic enhancement of visible-light absorption in TiO2 by adding Bi | TiO2 is a wide band-gap semiconductor that has been intensively investigated
for photocatalysis and water-spiting. However, weak light absorption in the
visible region of the spectrum poses stringent limitation to its practical
application. Doping of TiO2 with N or transition-metal impurities has been
explored to shift... | 2302.02461v1 |
2023-02-06 | Clarifying Trust of Materials Property Predictions using Neural Networks with Distribution-Specific Uncertainty Quantification | It is critical that machine learning (ML) model predictions be trustworthy
for high-throughput catalyst discovery approaches. Uncertainty quantification
(UQ) methods allow estimation of the trustworthiness of an ML model, but these
methods have not been well explored in the field of heterogeneous catalysis.
Herein, we ... | 2302.02595v1 |
2023-02-08 | Mo$_{3}$ReRuC: A noncentrosymmetric superconductor formed in the MoReRu-Mo$_{2}$C system | A quaternary compound with the composition Mo$_{3}$ReRuC is obtained in a
previously unexplored MoReRu-Mo$_{2}$C system. According to x-ray structural
analysis, Mo$_{3}$ReRuC crystallizes in the noncentrosymmetric space group
$P$4$_{1}$32 (cubic $\beta$-Mn type structure, $a$ = 6.8107(1) {\AA}). Below
7.7 K, Mo$_{3}$Re... | 2302.03944v1 |
2023-02-09 | Single-shot laser-induced switching of an exchange biased antiferromagnet | Ultrafast manipulation of magnetic order has challenged our understanding the
fundamental and dynamic properties of magnetic materials. So far single shot
magnetic switching has been limited to ferrimagnetic alloys and multilayers. In
ferromagnetic (FM)/antiferromagnetic (AFM) bilayers, exchange bias (He) arises
from t... | 2302.04510v1 |
2023-02-13 | Topological transition in Pb1-xSnxSe using Meta-GGA | We calculate the mirror Chern number (MCN) and the band gap for the alloy
Pb1-xSnxSe as a function of the concentration x by using virtual crystalline
approximation. We use the electronic structure from the relativistic density
functional theory calculations in the Generalized-Gradient- Approximation (GGA)
and meta-GGA... | 2302.06612v1 |
2023-02-18 | Fractional Marcus-Hush-Chidsey-Yakopcic current-voltage model for redox-based resistive memory devices | We propose a circuit-level model combining the Marcus-Hush-Chidsey electron
current equation and the Yakopcic equation for the state variable for
describing resistive switching memory devices of the structure metal-ionic
conductor-metal. We extend the dynamics of the state variable originally
described by a first-order... | 2302.09407v2 |
2023-03-14 | An asynchronous parallel high-throughput model calibration framework for crystal plasticity finite element constitutive models | Crystal plasticity finite element model (CPFEM) is a powerful numerical
simulation in the integrated computational materials engineering (ICME)
toolboxes that relates microstructures to homogenized materials properties and
establishes the structure-property linkages in computational materials science.
However, to estab... | 2303.07542v4 |
2023-03-15 | Control of Impurity Phase Segregation in a PdCrO$_2$/CuCrO$_2$ Heterostructure | PdCrO$_2$ films are synthesized on CuCrO$_2$ buffer layers on Al$_2$O$_3$
substrates. This synthesis is accompanied by impurity phase segregation, which
hampers the synthesis of high quality PdCrO$_2$ films. The potential causes of
impurity phase segregation were studied by using a combination of experiments
and ab ini... | 2303.08377v1 |
2023-03-16 | Contribution of the oxygen reduction reaction to the electrochemical cathodic partial reaction for Mg-Al-Ca solid solutions | The electrochemical corrosion rate of Magnesium (Mg) and Mg alloys depends on
the stability of the formed surface layer. Based on the Mg substrate, the oxide
structure comprises a dense MgO/Mg(OH)2 mixture underneath a porous plate-like
Mg(OH)2 layer. While the kinetics of the anodic partial reaction has been
mainly at... | 2303.09324v1 |
2023-03-16 | Characterisation of the strain rate sensitivity of basal, prismatic and pyramidal slip in Zircaloy-4 using micropillar compression | For polycrystalline deformation in metals such as Zircaloy-4, the slip
strength at different strain rates will control mechanical response and
strongly influence the anisotropy of plastic deformation. In this work, the
slip activity and strain rate sensitivity of the <a> basal, <a> prismatic, and
<c+a> pyramidal slip s... | 2303.09600v1 |
2023-03-17 | Learning from 2D: machine learning of 3D effective properties of heterogeneous materials based on 2D microstructure sections | Microstructure--property relationships are key to effective design of
structural materials for advanced applications. Advances in computational
methods enabled modeling microstructure-sensitive properties using 3D models
(e.g., finite elements) based on microstructure representative volumes. 3D
microstructure data requ... | 2303.10092v1 |
2023-03-19 | Q-RBSA: High-Resolution 3D EBSD Map Generation Using An Efficient Quaternion Transformer Network | Gathering 3D material microstructural information is time-consuming,
expensive, and energy-intensive. Acquisition of 3D data has been accelerated by
developments in serial sectioning instrument capabilities; however, for
crystallographic information, the electron backscatter diffraction (EBSD)
imaging modality remains ... | 2303.10722v1 |
2023-03-20 | 2D Magnetic Semiconductors via Substitutional Doping of Transition Metal Dichalcogenides | Transition metal dichalcogenides (TMDs) are two-dimensional (2D) materials
with remarkable electrical, optical and chemical properties. One promising
strategy to tailor TMD properties of TMDs is to create alloys through
dopant-induced modification. Dopants can introduce additional states within the
bandgap of TMDs, lea... | 2303.11173v1 |
2023-03-21 | pgm: A Python package for free energy calculations within the phonon gas model | The quasi-harmonic approximation (QHA) is a powerful method that uses the
volume dependence of non-interacting phonons to compute the free energy of
materials at high pressures (P) and temperatures (T). However, anharmonicity,
electronic excitations in metals, or both, introduce an intrinsic T-dependence
on phonon freq... | 2303.11583v1 |
2023-03-21 | Design methodology for functionally graded materials: framework for considering cracking | In functionally graded materials (FGMs) fabricated using directed energy
deposition (DED) additive manufacturing (AM), cracks may form due to
interdendritic stress during solidification, the formation of intermetallics,
or the buildup of residual stresses. This study builds on our previously
proposed concept of three-a... | 2303.11849v2 |
2023-03-22 | Theoretical studies of enhanced anomalous Nernst effect in Fe$_3$Ga | The anomalous Nernst effect (ANE) is a member of the extensive family of
topological effects in solid state physics. It converts a heat current into
electric voltage and originates from the Berry curvature of electronic bands
near the Fermi level. Recent results established the Fe$_3$Ga alloy as one of
the most promisi... | 2303.12886v1 |
2023-03-23 | Machine learning-enabled tomographic imaging of chemical short-range atomic ordering | In solids, chemical short-range order (CSRO) refers to the self-organisation
of atoms of certain species occupying specific crystal sites. CSRO is
increasingly being envisaged as a lever to tailor the mechanical and functional
properties of materials. Yet quantitative relationships between properties and
the morphology... | 2303.13433v1 |
2023-03-24 | Updates to the DScribe Library: New Descriptors and Derivatives | We present an update of the DScribe package, a Python library for atomistic
descriptors. The update extends DScribe's descriptor selection with the
Valle-Oganov materials fingerprint and provides descriptor derivatives to
enable more advanced machine learning tasks, such as force prediction and
structure optimization. ... | 2303.14046v1 |
2023-04-01 | Magnetic proximity effect at the interface of two-dimensional materials and magnetic oxide insulators | Two-dimensional (2D) materials provide a platform for developing novel
spintronic devices and circuits for low-power electronics. In particular,
inducing magnetism and injecting spins in graphene have promised the emerging
field of graphene spintronics. This review focuses on the magnetic proximity
effect at the interf... | 2304.00356v1 |
2023-04-05 | Orientation relationship of FeNiC and FeNiCSi from variant detection in EBSD data | The determination of orientation relationships in dual or multi-phase
materials is very important in the field of interface engineering for the
design of materials with tailored properties. In this work, a code is developed
for the automated and statistical analysis of the orientation relationship of
electron backscatt... | 2304.02329v1 |
2023-04-05 | Modeling martensitic transformation in shape memory alloys using multi-phase-field elasticity models based on partial rank-one energy relaxation on pairwise interfaces | To model the mechanically-driven phase transformations, e.g. martensitic
transformation, using the phase-field theory, suitable models are needed for
describing the mechanical fields of the individual non-vanishing phase-fields
in the interface regions in order to obtain the mechanical driving forces of
phase-field mot... | 2304.02406v1 |
2023-04-06 | Electron Paramagnetic Resonance of $V_{N}-V_{Ga}$ complex in $BGaN$ | Metastable photoinduced Electron Paramagnetic Resonance (EPR) signal at low
temperatures is reported in GaN alloyed with boron ($B_{x}Ga_{1-x}N$) epitaxial
layers grown at temperatures ranging from 840 {\deg}C to 1090 {\deg}C. An
isotropic EPR line with g = 2.004 is observed with intensity depending on the
growth tempe... | 2304.03027v1 |
2023-04-11 | Micromagnetics and Multiscale Hysteresis Simulations of Permanent Magnets | Confronting the unveiled sophisticated multiscale structural and physical
characteristics of hysteresis simulation of permanent magnets, notably
samarium-cobalt (Sm-Co) alloy, a novel scheme is proposed linking physics-based
micromagnetics on the nanostructure level and magnetostatic homogenization on
the mesoscale pol... | 2304.05343v1 |
2023-04-16 | Using various machine learning algorithms for quantitative analysis in Laser induced breakdown spectroscopy | Laser induced breakdown spectroscopy technique is employed for quantitative
analysis of aluminum samples by different classical machine learning
approaches. A Q-switch Nd:YAG laser at fundamental harmonic of 1064 nm is
utilized for creation of LIBS plasma for prediction of constituent
concentrations of the aluminum sta... | 2304.07786v1 |
2023-04-16 | A comparison between Recurrent Neural Networks and classical machine learning approaches In Laser induced breakdown spectroscopy | Recurrent Neural Networks are classes of Artificial Neural Networks that
establish connections between different nodes form a directed or undirected
graph for temporal dynamical analysis. In this research, the laser induced
breakdown spectroscopy (LIBS) technique is used for quantitative analysis of
aluminum alloys by ... | 2304.08500v1 |
2023-04-20 | Investigation of the Influence of Macrozones in Titanium Alloys on the Propagation and Scattering of Ultrasound | The presence of macrozones (or micro-textured regions) in Ti-6Al-4V (Ti64)
was shown to be a potential cause to the onset of cold dwell fatigue which
reduces fatigue life significantly. Past research has demonstrated the
potential of using ultrasonic testing for macrozone characterisation, with the
variation of ultraso... | 2304.10189v1 |
2023-03-29 | Molecular Beam Epitaxy Growth of Transition Metal Dichalcogenide (Mo,Mn)Se$_2$ on 2D, 3D and polycrystalline substrates | Magnetic doping of 2D materials such as Transition Metal Dichalcogenides is
promising for the enhancement of magneto-optical properties, as it was
previously observed for 3D diluted magnetic semiconductors. To maximize the
effect of magnetic ions, they should be incorporated into the crystal lattice
of 2D material rath... | 2304.12428v2 |
2023-05-03 | From Early Theories of Dzyaloshinskii-Moriya Interactions in Metallic Systems to Today's Novel Roads | Since the early 1960's, the discovery of Dzyaloshinskii-Moriya interaction
(DMI) helped to explain the physical mechanisms behind certain magnetic
phenomena, such as net moment in antiferromagnets, or enhanced anisotropy field
from heavy metals impurity in dilute Cu:Mn alloy. Since the researchers unveil
the key role t... | 2305.02163v1 |
2023-05-05 | Minority-spin conducting states in Fe substituted pyrite CoS$_2$ | There has been a longstanding debate whether the pyrite CoS$_2$ or its alloys
with FeS$_2$ are half metallic. We argue using first principles calculations
that there is a finite occupation of minority-spin states at the Fermi level
throughout the series Co$_{1-x}$Fe$_x$S$_2$. Although the exchange-correlation
functiona... | 2305.03551v1 |
2023-05-08 | Genomic Materials Design: CALculation of PHAse Dynamics | The CALPHAD system of fundamental phase-level databases, now known as the
Materials Genome, has enabled a mature technology of computational materials
design and qualification that has already met the acceleration goals of the
national Materials Genome Initiative. As first commercialized by QuesTek
Innovations, the met... | 2305.05060v2 |
2023-05-09 | Thermodynamic route of Nb3Sn nucleation: Role of oxygen | Intermetallic Nb3Sn alloys have long been believed to form through Sn
diffusion into Nb. However, our observations of significant oxygen content in
Nb3Sn prompted an investigation of alternative formation mechanisms. Through
experiments involving different oxide interfaces (clean HF-treated, native
oxidized, and anodiz... | 2305.05114v2 |
2023-05-11 | Thermodynamic properties for metal oxides from first-principles | In this study, an efficient first-principles approach for calculating the
thermodynamic properties of mixed metal oxides at high temperatures is
demonstrated. More precisely, this procedure combines density functional theory
and harmonic phonon calculations with tabulated thermochemical data to predict
the heat capacit... | 2305.06828v1 |
2023-05-13 | Estimation of spatio-temporal temperature evolution during laser spot melting using in-situ dynamic x-ray radiography | Understanding the spatio-temporal evolution of thermal gradient (G) at and
velocity (R) of the solid-liquid and liquid-vapor interfaces is critical for
the control of site-specific microstructures in additive manufacturing. In-situ
dynamic x-ray radiography (DXR) has been used in recent years to probe the
evolution of ... | 2305.08020v2 |
2023-05-16 | Ultra-low lattice thermal conductivity in tungsten-based scheelite ceramics | $BaWO_{4}$, $Ce_{2/3}\square_{1/3}WO_{4}$ and $La_{2/3}\square_{1/3}WO_{4}$
polycrystalline ceramics were synthesized by conventional solid-state reaction
route. The effect of cation-deficiency on the crystallographic structure,
microstructure and thermal properties of these scheelite-type compounds were
investigated. ... | 2305.09576v1 |
2023-05-30 | High temperature decomposition and age hardening of single-phase wurtzite Ti$_{1-x}$Al$_{x}$N thin films grown by cathodic arc deposition | We investigated the high temperature decomposition behavior of wurtzite phase
Ti$_{1-x}$Al$_{x}$N films using experimental methods and first-principles
calculations. Single phase metastable wurtzite Ti$_{1-x}$Al$_{x}$N (x = 0.65,
0.75, 085 and 0.95) solid solution films were grown by cathodic arc deposition
using low d... | 2305.18950v1 |
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