publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
|---|---|---|---|
2023-06-08 | Athermal quasistatic cavitation in amorphous solids: effect of random pinning | Amorphous solids are known to fail catastrophically via fracture, wherein
cavitation at nano-metric scales is known to play a significant role.
Micro-alloying via inclusions is often used as a means to increase the fracture
toughness of amorphous solids. Modeling such inclusions as randomly pinned
particles that move o... | 2306.05348v1 |
2023-06-12 | Significant improvement of the lower critical field in Y doped Nb: potential replacement of basic material for the radio-frequency superconducting cavity | The research of high energy and nuclear physics requires high power
accelerators, and the superconducting radio-frequency (SRF) cavity is regarded
as their engine. Up to now, the widely used practical and effective material
for making the SRF cavity is pure Nb. The key parameter that governs the
efficiency and the acce... | 2306.06915v1 |
2023-06-15 | Exploring Magnetism of Lead-free Halide Double Perovskites: A High-Throughput First-Principles Study | We have performed a comprehensive, first-principles high-throughput study of
the magnetic properties of halide double perovskites, $Cs_2BB^\prime Cl_6$,
with magnetic ions occupying one or both B and B$^\prime$ sites. Our findings
indicate a general tendency for these materials to exhibit antiferromagnetic
ordering wit... | 2306.09300v1 |
2023-06-16 | Wafer-scale fabrication of 2D nanostructures via thermomechanical nanomolding | With shrinking dimensions in integrated circuits, sensors, and functional
devices, there is a pressing need to develop nanofabrication techniques with
simultaneous control of morphology, microstructure, and material composition
over wafer length scales. Current techniques are largely unable to meet all
these conditions... | 2306.10167v1 |
2023-06-20 | Thermoelectric properties of Topological Weyl Semimetal Cu$_2$ZnGeTe$_4$ | The study of topological quantum materials for enhanced thermoelectric energy
conversion has received significant attention recently. Topological materials
(including topological insulators and Dirac/Weyl/nodal-line semi-metals) with
unique nature of band structure involving linear and regular parabolic bands
near Ferm... | 2306.11656v1 |
2023-06-28 | MoRe Electrodes with 10-nm Nanogaps for Electrical Contact to Atomically Precise Graphene Nanoribbons | Atomically precise graphene nanoribbons (GNRs) are predicted to exhibit
exceptional edge-related properties, such as localized edge states, spin
polarization, and half-metallicity. However, the absence of low-resistance
nano-scale electrical contacts to the GNRs hinders harnessing their properties
in field-effect trans... | 2306.16070v1 |
2023-07-03 | Neighbors Map: an Efficient Atomic Descriptor for Structural Analysis | Accurate structural analysis is essential to gain physical knowledge and
understanding of atomic-scale processes in materials from atomistic
simulations. However, traditional analysis methods often reach their limits
when applied to crystalline systems with thermal fluctuations, defect-induced
distortions, partial vitr... | 2307.00978v3 |
2023-07-04 | Two-Dimensional Band Dispersion of Ultra-Flat Hexagonal Bismuthene Grown on Ag(111) Bulk and Quantum-Well Films | Two-dimensional band dispersion of (2$\times$2) superstructure with Bi grown
on Ag(111), which has been urged as an ultraflat hexagonal bismuthene, is
investigated using angle-resolved photoemission spectroscopy (ARPES). The
(2$\times$2)-Bi superstructure can be grown on the Ag(111) surface at low
temperatures; it tran... | 2307.01551v3 |
2023-07-06 | Misfit layer compounds as ultra-tunable field effect transistors: from charge transfer control to emergent superconductivity | Misfit layer compounds are heterostructures composed of rocksalt units
stacked with few layers transition metal dichalcogenides. They host Ising
superconductivity, charge density waves and good thermoelectricity. The design
of misfits emergent properties is, however, hindered by the lack of a global
understanding of th... | 2307.02886v1 |
2023-07-10 | Reversal of the skyrmion topological deflection across ferrimagnetic angular momentum compensation | Due to their non-trivial topology, skyrmions describe deflected trajectories,
which hinders their straight propagation in nanotracks and can lead to their
annihilation at the track edges. This deflection is caused by a gyrotropic
force proportional to the topological charge and the angular momentum density
of the host ... | 2307.04669v2 |
2023-07-05 | Reinforcement learning-guided long-timescale simulation of hydrogen transport in metals | Atomic diffusion in solids is an important process in various phenomena.
However, atomistic simulations of diffusion processes are confronted with the
timescale problem: the accessible simulation time is usually far shorter than
that of experimental interests. In this work, we developed a long-timescale
method using re... | 2307.05394v1 |
2023-07-12 | A thermodynamic band gap model for photoinduced phase segregation in mixed-halide perovskites | Provided is a comprehensive description of a band gap thermodynamic model,
which predicts and explains key features of photosegregation in lead-based,
mixed-halide perovskites. The model provides a prescription for illustrating
halide migration driven by photocarrier energies. Where possible, model
predictions are comp... | 2307.06268v1 |
2023-07-19 | Magneto-transport and electronic structures in MoSi$_2$ bulks and thin films with different orientations | We report a comprehensive study of magneto-transport properties in MoSi$_2$
bulk and thin films. Textured MoSi$_2$ thin films of around 70 nm were
deposited on silicon substrates with different orientations. Giant
magnetoresistance of 1000% was observed in sintered bulk samples while MoSi$_2$
single crystals exhibit a ... | 2307.09802v1 |
2023-07-21 | Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for 2D lattice adsorption problem | Lattice simulations are an important class of problems in crystalline solids,
surface science, alloys, adsorption, absorption, separation, catalysis, to name
a few. We describe a fast computational method for performing lattice
thermodynamic calculations that is based on the use of the reverse Monte Carlo
(RMC) techniq... | 2307.11703v1 |
2023-07-24 | Conduction band tuning by controlled alloying of Fe into Cs2AgBiBr6 double perovskite powders | Halide double perovskite semiconductors such as Cs2AgBiBr6 are widely
investigated as a more stable, less toxic alternative to lead-halide
perovskites in light conversion applications including photovoltaics and
photoredox catalysis. However, the relatively large and indirect bandgap of
Cs2AgBiBr6 limits efficient sunl... | 2307.12747v1 |
2023-08-09 | Tuning the Stability of a Model Quasicrystal and its Approximants with a Periodic Substrate | Quasicrystals and their periodic approximants are complex phases, which have
by now been observed in many metallic alloys, soft matter systems, and particle
simulations. In recent experiments of thin-film perovskites on solid
substrates, the type of complex phase was found to change depending on
thermodynamic condition... | 2308.04827v2 |
2023-08-10 | Fatigue behavior of Cu-Zr metallic glasses under cyclic loading | The effect of oscillatory shear deformation on the fatigue life, yielding
transition, and flow localization in metallic glasses is investigated using
molecular dynamics simulations. We study a well-annealed Cu-Zr amorphous alloy
subjected to periodic shear at room temperature. We find that upon loading for
hundreds of ... | 2308.05674v1 |
2023-08-16 | Extended Ensemble Molecular Dynamics for Thermodynamics of Phases | The first-order phase transitions and related thermodynamics properties are
primary concerns of materials sciences and engineering. In traditional
atomistic simulations, the phase transitions and the estimation of their
thermodynamic properties are challenging tasks because the trajectories get
trapped in local minima ... | 2308.08098v1 |
2023-08-19 | QCL active region overheat in pulsed mode: effects of non-equilibrium heat dissipation on laser performance | Quantum cascade lasers are of high interest in the scientific community due
to unique applications utilizing the emission in mid-IR range. The possible
designs of QCL are quite limited and require careful engineering to overcome
some crucial disadvantages. One of them is an active region (ARn) overheat,
that significan... | 2308.10013v1 |
2023-08-21 | Single laser pulse induced magnetization switching in in-plane magnetized GdCo alloys | The discovery of all-optical ultra-fast deterministic magnetization switching
has opened up new possibilities for manipulating magnetization in devices using
femtosecond laser pulses. Previous studies on single pulse all-optical
helicity-independent switching (AO-HIS) have mainly focused on perpendicularly
magnetized t... | 2308.10516v1 |
2023-08-24 | Mixed phase and Tetracritical Behaviour of Dilute 3D Heisenberg Magnet | The recent breakthrough discovery of twisted bilayer $CrI_3$ system, where
both ferromagnetic and antiferromagnetic order coexist and act as a main
motivation for simulating simple magnetic systems where this type of
mixed-phase arises. Here we have simulated the dilute magnetic alloy with
generic type $A_pB_{1-p}$. He... | 2308.12611v5 |
2023-08-24 | Electronic Structure Prediction of Multi-million Atom Systems Through Uncertainty Quantification Enabled Transfer Learning | The ground state electron density - obtainable using Kohn-Sham Density
Functional Theory (KS-DFT) simulations - contains a wealth of material
information, making its prediction via machine learning (ML) models attractive.
However, the computational expense of KS-DFT scales cubically with system size
which tends to stym... | 2308.13096v2 |
2023-08-25 | Novel nanoindentation strain rate sweep method for continuously investigating the strain rate sensitivity of materials at the nanoscale | We introduce a new nanoindentation method to continuously measure the
hardness while sweeping through orders of magnitudes of strain rates within a
single experiment. While nanoindentation already allows the determination of
the strain rate sensitivity of materials by means of strain rate jump tests,
these are typicall... | 2308.13403v2 |
2023-08-26 | Radial Variation of Microstructure in a Direct-Chill Cast AA7050 Billet on Homogenization | A "through-process" solidification homogenization numerical model to study
the microstructural evolution has been developed for AA7050 alloy. A continuum
scale Direct Chill Casting (DCC) solidification model has been coupled with a
meso-scale homogenization precipitation model to evaluate the radial variation
of micros... | 2308.13800v1 |
2023-08-30 | Dislocation breakaway from nanoparticle array linear complexions: Plasticity mechanisms and strength scaling laws | Linear complexions are stable defect states, where the stress field
associated with a dislocation induces a local phase transformation that remains
restricted to nanoscale dimensions. As these complexions are born at the
defects which control plasticity in metals, it is crucial to understand their
impact on subsequent ... | 2308.15744v2 |
2023-08-30 | Target tests for the ILC positron source Talk presented at the International Workshop on Future Linear Colliders (LCWS2023) | The positron source is an essential component of the International Linear
Collider (ILC) and is an area that poses some design challenges. One
consideration is the material for the target, where the 1014 positrons per
second for the ILC are generated. The potential material would need to be able
to resist the high load... | 2308.15916v1 |
2023-08-30 | High Performance GPU Accelerated MuST Software | The MuST package is a computational software designed for ab initio
electronic structure calculations for solids. The Locally Self-consistent
Multiple Scattering (LSMS) method implemented in MuST allows to perform the
electronic structure calculation for systems with a large number of atoms per
unit cell. For the LSMS ... | 2308.16317v1 |
2023-09-06 | Atomistic insights into ultrafast SiGe nanoprocessing | Controlling ultrafast material transformations with atomic precision is
essential for future nanotechnology. Pulsed laser annealing (LA), inducing
extremely rapid and localized phase transitions, is a powerful way to achieve
this, but it requires careful optimization together with the appropriate system
design. We pres... | 2309.02909v1 |
2023-09-06 | Automated Discovery of Wurtzite Solid Solutions with Enhanced Piezoelectric Response | While many piezoelectric materials are known, there is still great potential
to improve on the figures of merit of existing materials through compositional
doping, forming solid solutions. Specifically, it has been shown that doping
and alloying wurtzite-structured materials can improve the piezoelectric
response; howe... | 2309.03398v1 |
2023-09-07 | An anthropomorphic continuum robotic neck actuated by SMA spring-based multipennate muscle architecture | This work presents a novel Shape Memory Alloy spring actuated continuum
robotic neck that derives inspiration from pennate muscle architecture. The
proposed design has 2DOF, and experimental studies reveal that the designed
joint can replicate the human head's anthropomorphic range of motion. We
enumerate the analytica... | 2309.03683v1 |
2023-09-08 | Materials Design for Hypersonics | Hypersonic vehicles must withstand extreme conditions during flights that
exceed five times the speed of sound. These systems have the potential to
facilitate rapid access to space, bolster defense capabilities, and create a
new paradigm for transcontinental earth-to-earth travel. However, extreme
aerothermal environme... | 2309.04053v2 |
2023-09-08 | Bayesian optimization with active learning of Ta-Nb-Hf-Zr-Ti system for spin transport properties | Designing materials with enhanced spin charge conversion, i.e., with high
spin Hall conductivity (SHC) and low longitudinal electric conductivity (hence
large spin Hall angle (SHA)), is a challenging task, especially in the presence
of a vast chemical space for compositionally complex alloys (CCAs). In this
work, focus... | 2309.04168v1 |
2023-08-07 | Modeling of electrochemical oxide film growth -- a PDM refinement | The Point Defect Model (PDM) is known for over 40 years and has brought
deeper insight to the understanding of passivity. During the last decades it
has seen several changes and refinements, and it has been widely used to
analyze growth kinetics of different alloys. Nevertheless, the model has been
based on still uncon... | 2309.04480v1 |
2023-09-11 | Anisotropic diffusion of radiation-induced self-interstitial clusters in HCP zirconium: a molecular dynamics and rate-theory assessment | Under irradiation, Zr and Zr alloys undergo growth in the absence of applied
stress. This phenomenon is thought to be associated with the anisotropy of
diffusion of either or both radiation-induced point defects and defect
clusters. In this work, molecular dynamic simulations are used to study the
anisotropy of diffusi... | 2309.05781v1 |
2023-09-13 | Supervised Machine Learning and Physics based Machine Learning approach for prediction of peak temperature distribution in Additive Friction Stir Deposition of Aluminium Alloy | Additive friction stir deposition (AFSD) is a novel solid-state additive
manufacturing technique that circumvents issues of porosity, cracking, and
properties anisotropy that plague traditional powder bed fusion and directed
energy deposition approaches. However, correlations between process parameters,
thermal profile... | 2309.06838v2 |
2023-09-26 | Extending the scope and understanding of all-optical magnetization switching in Gd-based alloys by controlling the underlying temperature transients | We use the thickness of Cu layers to control all-optical switching of
magnetization in adjacent Gd$_{24}$(Fe$_9$0Co$_{10}$)$_{76}$ films. While
increasing the Cu thickness from 5 to 900nm has no effect on the switching
threshold, it significantly enlarges the fluence and pulse duration at which
multiple domains emerge.... | 2309.14797v1 |
2023-09-26 | Magnetic Bernstein inequalities and spectral inequality on thick sets for the Landau operator | We prove a spectral inequality for the Landau operator. This means that for
all $f$ in the spectral subspace corresponding to energies up to $E$, the
$L^2$-integral over suitable $S \subset \mathbb{R}^2$ can be lower bounded by
an explicit constant times the $L^2$-norm of $f$ itself. We identify the class
of all measur... | 2309.14902v1 |
2023-09-28 | First Principles Investigation of Polymorphism in Halide Perovskites | Halide perovskites have been extensively studied as materials of interest for
optoelectronic applications. There is a major emphasis on ways to tailor the
stability, defect behavior, electronic band structure, and optical absorption
in halide perovskites, by changing the composition or structure. In this work,
we prese... | 2309.16095v1 |
2023-08-03 | A New 1-mg Fast Unimorph SMA-Based Actuator for Microrobotics | We present a new unimorph actuator for micro-robotics, which is driven by
thin shape-memory alloy (SMA) wires. Using a passive-capillary-alignment
technique and existing SMA-microsystem fabrication methods, we developed an
actuator that is 7 mm long, has a volume of 0.45 mm^3, weighs 0.96 mg, and can
achieve operation ... | 2309.16689v1 |
2023-10-02 | Ultrahigh-performance superlattice mid-infrared nBn photodetectors at high operating temperatures | While advancing a physics-based comprehensive photodetector-simulation model,
we propose a novel device design of the mid-wavelength infrared nBn
photodetectors by exploiting the inherit flexibility of the $InAs_{1-x}Sb_{x}$
ternary alloy material system. To further explicate the physics of such
photodetectors, we calc... | 2310.00888v1 |
2023-10-02 | Predicting emergence of crystals from amorphous matter with deep learning | Crystallization of the amorphous phases into metastable crystals plays a
fundamental role in the formation of new matter, from geological to biological
processes in nature to synthesis and development of new materials in the
laboratory. Predicting the outcome of such phase transitions reliably would
enable new research... | 2310.01117v1 |
2023-10-03 | Wrapping and unwrapping multifractal fields | We develop a powerful yet simple method that generates multifractal fields
with fully controlled scaling properties. Adopting the Multifractal Random Walk
(MRW) model of Bacry et al. (2001), synthetic multifractal fields are obtained
from the fractional integration of non-Gaussian fluctuations, built by a
non-linear tr... | 2310.01927v2 |
2023-10-07 | Microstructure-property prediction of a Ni-based superalloy: A combined phase-field and finite element modelling approach | Multiscale modelling is a new paradigm that has emerged in recent times to
study the well-known problem of the process-structure-property relationship in
the area of materials science and engineering. For obtaining the desired
performance for materials of strategic importance, such as superalloys, it is
essential to br... | 2310.04885v1 |
2023-10-09 | Magnetocaloric effect of nanostructured La0.6Sr0.4CoO3 | In this study, we investigate the magnetic and magnetocaloric properties of
nanostructured La0.6Sr0.4CoO3 (LSC) samples synthesized under confinement
conditions within porous templates. Using this method, we obtained
de-agglomerated nanoparticles, which provide us with the feasibility of
applying them in nanoparticle f... | 2310.05722v1 |
2023-10-12 | Localization of vibrational modes in high-entropy oxides | The recently-discovered high-entropy oxides offer a paradoxical combination
of crystalline arrangement and high disorder. They differ qualitatively from
established paradigms for disordered solids such as glasses and alloys. In
these latter systems, it is well known that disorder induces localized
vibrational excitatio... | 2310.08668v1 |
2023-10-20 | 475°C aging embrittlement of partially recrystallized FeCrAl ODS ferritic steels after simulated tube process | Tube processing and aging effects in FeCrAl ODS steels are investigated in
four mechanical alloyed ferritic ODS steels, Fe15Cr (SP2), Fe15Cr5Al (SP4),
Fe15Cr7Al (SP7) and Fe18Cr7Al (SP11). These steels were made into 0.3mm thick
plates by simulated tube processing (STP). Strengthening after partial
recrystallization wa... | 2310.13842v2 |
2023-10-20 | Ultralow lattice thermal transport and considerable wave-like phonon tunneling in chalcogenide perovskite BaZrS$_3$ | Chalcogenide perovskites provide a promising avenue for non-toxic, stable
thermoelectric materials. Here, thermal transport and thermoelectric properties
of BaZrS$_3$ as a typical orthorhombic perovskite are investigated. An
extremely low lattice thermal conductivity $\kappa_L$ of 1.84 W/mK at 300 K is
revealed for BaZ... | 2310.13851v1 |
2023-10-23 | Design of the LLRF control system for MA cavity at CSNS RCS | The China Spallation Neutron Source (CSNS) beam power was successfully
reached 125 kW with a low beam loss in February 2022. In order to increase beam
power, during the summer in 2022, we employ magnetic-alloy (MA) cavity in the
rapid cycling synchrotron (RCS). It is a wideband cavity (Q=2), allows the
second harmonic ... | 2310.14915v1 |
2023-10-27 | Deep-level structure of the spin-active recombination center in dilute nitrides | A Gallium interstitial defect (Ga$_{\textrm{i}}$) is thought to be
responsible for the spectacular spin-dependent recombination (SDR) in
GaAs$_{1-x}$N$_x$ dilute nitride semiconductors. Current understanding
associates this defect with two in-gap levels corresponding to the (+/0) and
(++/+) charge-state transitions. Us... | 2310.18094v2 |
2023-11-02 | Pattern formation in vector-valued phase fields under convex constraints | In this work, a new class of vector-valued phase field models is presented,
where the values of the phase parameters are constrained by a convex set. The
generated phase fields feature the partition of the domain into patches of
distinct phases, separated by thin interfaces. The configuration and dynamics
of the phases... | 2311.01119v1 |
2023-11-03 | Automated atomistic simulations of dissociated dislocations with ab initio accuracy | In (M Hodapp and A Shapeev 2020 Mach. Learn.: Sci. Technol. 1 045005), we
have proposed an algorithm that fully automatically trains machine-learning
interatomic potentials (MLIPs) during large-scale simulations, and successfully
applied it to simulate screw dislocation motion in body-centered cubic
tungsten. The algor... | 2311.01830v2 |
2023-11-06 | Coherent and semicoherent $α$/$β$ interfaces in titanium: structure, thermodynamics, migration | The $\alpha/\beta$ interface is central to the microstructure and mechanical
properties of titanium alloys. We investigate the structure, thermodynamics and
migration of the coherent and semicoherent Ti $\alpha/\beta$ interfaces as a
function of temperature and misfit strain via molecular dynamics (MD)
simulations, the... | 2311.02897v2 |
2023-11-10 | Exchange stiffness proportional to power of magnetization in permalloy co-doped with Mo and Cu | The exchange stiffness of magnetic materials is one of the essential
parameters governing magnetic texture and its dynamics in magnetic devices. The
effect of single-element doping on exchange stiffness has been investigated for
several doping elements for permalloy (NiFe alloy), a soft magnetic material
whose soft mag... | 2311.05852v2 |
2023-11-10 | Cluster Expansion by Transfer Learning from Empirical Potentials | Cluster expansions provide effective representations of the potential energy
landscape of multicomponent crystalline solids. Notwithstanding major advances
in cluster expansion implementations, it remains computationally demanding to
construct these expansions for systems of low dimension or with a large number
of comp... | 2311.06179v3 |
2023-11-11 | Single-Phase L1$_{0}$-Ordered High Entropy Thin Films with High Magnetic Anisotropy | The vast high entropy alloy (HEA) composition space is promising for
discovery of new material phases with unique properties. We explore the
potential to achieve rare-earth-free high magnetic anisotropy materials in
single-phase HEA thin films. Thin films of FeCoNiMnCu sputtered on thermally
oxidized Si/SiO$_{2}$ subst... | 2311.06618v2 |
2023-11-15 | Amplitude Higgs mode in superconductors with magnetic impurities | We study nonlinear response of conventional superconducting alloys with weak
magnetic impurities to an external alternating electromagnetic field. In
particular, we calculate a correction to superconducting order parameter up to
the second order in external vector potential. We show that frequency
dependence of the ord... | 2311.09310v1 |
2023-11-17 | A priori procedure to establish spinodal decomposition in alloys | Spinodal decomposition can improve a number of essential properties in
materials, especially hardness. Yet, the theoretical prediction of the onset of
this phenomenon (e.g., temperature) and its microstructure (e.g., wavelength)
often requires input parameters coming from costly and time-consuming
experimental efforts,... | 2311.10531v1 |
2023-11-22 | Optical Absorption Effects in Thermal Radiation Barrier Coating Materials | Future gas turbine engines will operate at higher gas temperatures and
consequentially hot-section components such as blades, vanes and combustors,
will be subject to higher thermal radiation fluxes than today. Current thermal
barrier coating materials are translucent over the spectral region of the heat
flux so future... | 2311.13599v1 |
2023-11-26 | Natural Aging and Vacancy Trapping in Al-6xxx | Undesirable natural aging (NA) in Al-6xxx delays subsequent artificial aging
(AA) but the size, composition, and evolution of clustering are challenging to
measure. Here, atomistic details of early-stage clustering in Al-1\%Mg-0.6\%Si
during NA are studied computationally using a chemically-accurate
neural-network pote... | 2311.15394v1 |
2023-11-28 | Machine learning force-field models for metallic spin glass | Metallic spin glass systems, such as dilute magnetic alloys, are
characterized by randomly distributed local moments coupled to each other
through a long-range electron-mediated effective interaction. We present a
scalable machine learning (ML) framework for dynamical simulations of metallic
spin glasses. A Behler-Parr... | 2311.16964v1 |
2023-11-29 | A Data-Driven, Non-Linear, Parameterized Reduced Order Model of Metal 3D Printing | Directed energy deposition (DED) is a promising metal additive manufacturing
technology capable of 3D printing metal parts with complex geometries at lower
cost compared to traditional manufacturing. The technology is most effective
when process parameters like laser scan speed and power are optimized for a
particular ... | 2311.18036v1 |
2023-11-30 | Growth of high-quality CrI3 single crystals and engineering of its magnetic properties via V and Mn doping | CrI3, as a soft van der Waals layered magnetic material, has been widely
concerned and explored for its magnetic complexity and tunability. In this
work, high quality and large size thin CrI3, V and Mn doped single crystals
were prepared by chemical vapor transfer method. A remarkable irreversible
Barkhausen effect was... | 2311.18360v1 |
2023-12-11 | Features of nanocontact formed using point electrical breakdown of a niobium oxide nanolayer | The electrical characteristics of a point section of niobium oxide between a
massive cathode made of a superconducting indium-tin alloy and a niobium film
before the oxide breakdown and the nanocontact that appears after the breakdown
of the oxide at room temperature have been studied. The dependences of the
point brea... | 2312.06816v1 |
2023-12-15 | Hyperbolic Bloch points in ferrimagnetic exchange spring | Bloch points in magnetic materials are attractive entities in view of
magnetic information transport. Here, Bloch point configuration has been
investigated and experimentally determined in a magnetic trilayer
($Gd_{12}Co_{88}/Nd_{17}Co_{83}/Gd_{24}Co_{76}$) with carefully adjusted
composition within the ferrimagnetic $... | 2312.09836v1 |
2023-12-29 | A "Magnetic" Machine Learning Interatomic Potential for Nickel | Nickel (Ni) is a magnetic transition metal with two allotropic phases, stable
face-centered cubic (FCC) and metastable hexagonal close-packed (HCP), widely
used in structural applications. Magnetism affects many mechanical and defect
properties, but spin-polarized density functional theory (DFT) calculations are
comput... | 2312.17596v2 |
2024-01-02 | High entropy ceramics for applications in extreme environments | Compositionally complex materials have demonstrated extraordinary promise for
structural robustness in extreme environments. Of these, the most commonly
thought of are high entropy alloys, where chemical complexity grants uncommon
combinations of hardness, ductility, and thermal resilience. In contrast to
these metal-m... | 2401.01418v1 |
2024-01-08 | Towards interpreting the thermally activated $β$ dynamics in metallic glass with the structural constraint neural network | Unraveling the structural factors influencing the dynamics of amorphous
solids is crucial. While deep learning aids in navigating these complexities,
transparency issues persist. Inspired by the successful application of
prototype neural networks in the field of image analysis, this study introduces
a new machine-learn... | 2401.03743v1 |
2024-01-10 | Catalyst-free MBE growth of PbSnTe nanowires with tunable aspect ratio | Topological crystalline insulators (TCIs) are interesting for their
topological surface states, which hold great promise for scattering-free
transport channels and fault-tolerant quantum computing. A promising TCI is
SnTe. However, Sn-vacancies form in SnTe, causing a high hole density,
hindering topological transport ... | 2401.04990v1 |
2024-01-10 | Using polarization sensitive SMLM to infer the interaction strength of dye-plasmonic nanosphere systems | Single molecule microscopy has proven to be an effective tool to characterize
the fluorophore-plasmonic structure interaction. However, as specific
information is hidden in the emission, sophisticated evaluation is required.
Here we investigated the emission polarization of rotationally mobile
fluorophores near plasmon... | 2401.05231v1 |
2024-01-29 | Copper alloys deterioration due to anthropogenic action | Results are presented from several samples taken from leaves of the Pardon
Portico of Mosque-Cathedral of Cordoba, where an alteration on their surface
was detected. Metal samples analyzed using X-ray microanalysis and powder x-ray
diffraction were predominantly constituted by copper with some amounts of zinc
attribute... | 2401.16538v1 |
2024-01-30 | Photoluminescence enhancement in quaternary III-nitrides alloys grown by molecular beam epitaxy with increasing Al content | Room temperature photoluminescence and optical absorption spectra have been
measured in wurtzite In$_{x}$Al$_{y}$Ga$_{1-x-y}$N (x $\approx$ 0.06, 0.02 < y
< 0.27) layers grown by molecular beam epitaxy. Photoluminescence spectra show
both an enhancement of the integrated intensity and an increasing Stokes shift
with th... | 2402.00582v1 |
2024-02-08 | Rigorous relations for barrier transmittance and some physical corollaries | Exactly solvable models are interesting for science and education, since they
help in scientific search and in understanding of phenomena. Some exact
solutions for simple quantum-mechanical models are considered. The models
include two barriers, combinations of barrier pairs, three barriers, three
wells etc. The model ... | 2402.05603v1 |
2024-02-12 | Cartesian atomic cluster expansion for machine learning interatomic potentials | Machine learning interatomic potentials are revolutionizing large-scale,
accurate atomistic modelling in material science and chemistry. Many potentials
use atomic cluster expansion or equivariant message passing frameworks. Such
frameworks typically use spherical harmonics as angular basis functions, and
then use Cleb... | 2402.07472v2 |
2024-02-17 | Towards Development of Automated Knowledge Maps and Databases for Materials Engineering using Large Language Models | In this work a Large Language Model (LLM) based workflow is presented that
utilizes OpenAI ChatGPT model GPT-3.5-turbo-1106 and Google Gemini Pro model to
create summary of text, data and images from research articles. It is
demonstrated that by using a series of processing, the key information can be
arranged in tabul... | 2402.11323v1 |
2024-02-22 | Proposed real-time charge noise measurement via valley state reflectometry | We theoretically propose a method to perform in situ measurements of charge
noise during logical operations in silicon quantum dot spin qubits. Our method
does not require ancillary spectator qubits but makes use of the valley degree
of freedom in silicon. Sharp interface steps or alloy disorder in the well
provide a v... | 2402.14765v2 |
2024-02-23 | Ab-initio insights into the mechanical, phonon, bonding, electronic, optical and thermal properties of hexagonal W2N3 for potential applications | We investigated the structural, elastic, electronic, vibrational, optical,
thermodynamic and a number of thermophysical properties of W2N3 in this study
using DFT based formalisms. The mechanical and dynamical stabilities have been
confirmed. The Pugh and Poisson ratios are located quite close to the brittle
to ductile... | 2402.15342v1 |
2024-02-27 | In-plane ordering and tunable magnetism in Cr-based MXenes | MXene, the two-dimensional derivatives of MAX compounds, due to their
structural and compositional flexibility, is an ideal family of compounds to
study a number of structure-property relations. In this work, we have
investigated the tunability of magnetic properties in Cr-based MXenes that have
an in-plane ordering ar... | 2402.17577v1 |
2024-03-03 | A Predictive Model for Catalytic Methane Pyrolysis | Methane pyrolysis provides a scalable alternative to conventional hydrogen
production methods, avoiding greenhouse gas emissions. However, high operating
temperatures limit economic feasibility on an industrial scale. A major
scientific goal is, therefore, to find a catalyst material that lowers
operating temperatures,... | 2403.01618v1 |
2024-03-05 | Globally-stable and metastable crystal structure enumeration using polynomial machine learning potentials in elemental As, Bi, Ga, In, La, P, Sb, Sn, and Te | Machine learning potentials (MLPs) have become essential tools for
accelerating accurate large-scale atomistic simulations and crystal structure
predictions. The polynomial MLPs, which are described by polynomial rotational
invariants, have been systematically developed for many elemental and alloy
systems. This study ... | 2403.02570v1 |
2024-03-07 | Antiferroelectric Nanodomains Stabilized by Chemical Disorder at Anti-phase Boundaries | Antiferroelectric perovskite oxides exhibit exceptional dielectric properties
and high structural/chemical tunability, making them promising for a wide range
of applications from high energy-density capacitors to solid-state cooling.
However, tailoring the antiferroelectric phase stability through alloying is
hampered ... | 2403.04904v1 |
2024-03-08 | From electrons to phase diagrams with classical and machine learning potentials: automated workflows for materials science with pyiron | We present a comprehensive and user-friendly framework built upon the pyiron
integrated development environment (IDE), enabling researchers to perform the
entire Machine Learning Potential (MLP) development cycle consisting of (i)
creating systematic DFT databases, (ii) fitting the Density Functional Theory
(DFT) data ... | 2403.05724v1 |
2024-03-12 | Magnetic Phase Diagram and Skyrmions of the Hubbard Model on the Beta-Mn Type Lattice | Magnetic phase diagram for the Hubbard model on the Beta-Mn type lattice has
been calculated as a function of the Coulomb interaction energy parameter U and
the electron number per atom n by using the generalized Hartree-Fock
approximation combined with the recursion method for electronic-structure
calculations. The fe... | 2403.07443v1 |
2024-03-12 | Mechanisms of Elevated Temperature Galling in Hardfacings | The galling mechanism of Tristelle 5183, an Fe-based hardfacing alloy, was
investigated at elevated temperature. The test was performed using a bespoke
galling rig. Adhesive transfer and galling were found to occur, as a result of
shear at the adhesion boundary and the activation of an internal shear plane
within one o... | 2403.07730v1 |
2024-03-13 | Thermodynamic Integration for Dynamically Unstable Systems Using Interatomic Force Constants without Molecular Dynamics | We demonstrate an efficient and accurate, general-purpose first-principles
blueprint for calculating anharmonic vibrational free energy and predicting
structural phase transition temperatures of solids. Thermodynamic integration
is performed without molecular dynamics using only interatomic force constants
to model ana... | 2403.08644v1 |
2024-03-20 | Data-Driven Modeling of Dislocation Mobility from Atomistics using Physics-Informed Machine Learning | Dislocation mobility, which dictates the response of dislocations to an
applied stress, is a fundamental property of crystalline materials that governs
the evolution of plastic deformation. Traditional approaches for deriving
mobility laws rely on phenomenological models of the underlying physics, whose
free parameters... | 2403.14015v1 |
2024-03-22 | Study on ploughing phenomena in tool flank face workpiece interface including tool wear effect during ball end milling | Ploughing phenomena occurring during precise machining processes affect the
formation of surface finish and progress of tool wear. Therefore, this study
presents an evaluation of ploughing phenomenon by studying the ploughing forces
in tool flank face workpiece interface during precise ball end milling of AISI
L6 alloy... | 2403.15554v1 |
2024-03-25 | Nonequilibrium Bound for Canonical Nonlinearity Under Single-Shot Work | For classical discrete systems under constant composition (specifically
substitutional alloys), canonical average acts as a map from a set of many-body
interatomic interactions to a set of configuration in thermodynamic
equilibrium, which is generally nonlinear. In terms of the configurational
geometry (i.e., informati... | 2403.16383v2 |
2024-03-27 | Unraveling the collinearity in short-range order parameters for lattice configurations arising from topological constraints | In multicomponent lattice problems, e.g., in alloys, and at crystalline
surfaces and interfaces, atomic arrangements exhibit spatial correlations that
dictate the kinetic and thermodynamic phase behavior. These correlations emerge
from interparticle interactions and are frequently reported in terms of the
short-range o... | 2403.18380v1 |
2024-03-29 | Synthesis of $c$-axis textured CaKFe$_4$As$_4$ superconducting bulk via spark plasma texturing technique | Grain alignment is a key factor that determines the performance of a
superconducting bulk. In this study, the spark plasma texturing (SPT) technique
was used to fabricate a CaKFe$_4$As$_4$ superconducting bulk. X-ray diffraction
and electron backscatter diffraction revealed that the $c$-axes of the
CaKFe$_4$As$_4$ grai... | 2403.19984v1 |
2024-03-31 | A uniqueness theory on determining the nonlinear energy potential in phase-field system | The phase-field system is a nonlinear model that has significant applications
in material sciences. In this paper, we are concerned with the uniqueness of
determining the nonlinear energy potential in a phase-field system consisted of
Cahn-Hilliard and Allen-Cahn equations. This system finds widespread
applications in ... | 2404.00587v1 |
2024-04-02 | Identification and characterization of three-dimensional crack propagation mechanism in the Aluminium alloy AA2024-T3 using high-resolution Digital Image Correlation | Fatigue crack growth is usually a three-dimensional problem, but it is often
simplified to two dimensions to reduce complexity. However, this study
investigates the relationships between microscopic effects such as crack
kinking, shear lips, and plasticity that are present in reality. Therefore,
crack propagation tests... | 2404.01852v1 |
2024-04-03 | Enhancing Phase Stability and Coercivity of MnAl $τ$-L$1_0$ with Fe and Ni Substitutions: \textit{ab initio} and Micromagnetic Modeling | The binary manganese aluminium (MnAl) alloy with L$1_0$ crystal structure,
which exhibits exceptional magnetic properties, is a promising rare earth
element free permanent magnet material. However, according to experimental
reports, synthesizing it in a stable bulk form is extremely challenging. Here,
we propose and th... | 2404.03051v1 |
2024-04-04 | Significantly Enhanced Vacancy Diffusion in Mn-containing Alloys | Manipulating point defects for tailored macroscopic properties remains a
formidable challenge in materials science. This study demonstrates a
proof-of-principle for a universal law involving element Mn, significantly
enhancing vacancy diffusion through an unprecedented anomalous Friedel
Oscillations phenomenon, across ... | 2404.03339v1 |
2024-04-05 | Establishing the relationship between generalized crystallographic texture and macroscopic yield surfaces using partial input convex neural networks | In this study, we present a methodology to predict the macroscopic yield
surface of metals and metallic alloys with general crystallographic textures.
In previous work, we have established the use of partially input convex neural
networks (pICNN) as macroscopic yield functions of crystal plasticity
simulations. However... | 2404.03863v1 |
2024-04-07 | Electronic origin of solute effects on the mobility of screw dislocation in bcc molybdenum | In body-centered cubic (bcc) metals such as molybdenum, screw dislocations
often exhibit non-Schmid behavior, moving in directions unpredicted by the
Schmid law. The mobility of these dislocations is notably influenced by the
presence of solute atoms within the alloy matrix. In this study, employing
first-principles ca... | 2404.04897v1 |
2024-04-10 | Revealing mechanism of pore defect formation in laser directed energy deposition of aluminum alloy via in-situ synchrotron X-ray imaging | Laser metal additive manufacturing technology is capable of producing
components with complex geometries and compositions that cannot be realized by
conventional manufacturing methods. However, a large number of pores generated
during the additive manufacturing process greatly affect the mechanical
properties of the ad... | 2404.06853v1 |
2024-04-11 | Hydrogen Trapping and Embrittlement in Metals -- A Review | Hydrogen embrittlement in metals (HE) is a serious challenge for the use of
high strength materials in engineering practice and a major barrier to the use
of hydrogen for global decarbonization. Here we describe the factors and
variables that determine HE susceptibility and provide an overview of the
latest understandi... | 2404.07736v1 |
2024-04-14 | The Next Generation of MeV Energy X-ray Sources for use in the Inspection of Additively Manufactured Parts for Industry | For the first time, we demonstrate the application of an inverse Compton
scattering X-ray Source, driven by a laser-plasma accelerator, to image an
additively manufactured component. X-rays with a mean energy of 380 keV were
produced and used to image an additively manufactured part made of an Inconel
(Nickel 718) allo... | 2404.09270v1 |
2024-04-15 | LatticeML: A data-driven application for predicting the effective Young Modulus of high temperature graph based architected materials | Architected materials with their unique topology and geometry offer the
potential to modify physical and mechanical properties. Machine learning can
accelerate the design and optimization of these materials by identifying
optimal designs and forecasting performance. This work presents LatticeML, a
data-driven applicati... | 2404.09470v2 |
2024-04-15 | A general thermodynamical model for finitely-strained continuum with inelasticity and diffusion, its GENERIC derivation in Eulerian formulation, and some application | A thermodynamically consistent visco-elastodynamical model at finite strains
is derived that also allows for inelasticity (like plasticity or creep),
thermal coupling, and poroelasticity with diffusion. The theory is developed in
the Eulerian framework and is shown to be consistent with the thermodynamic
framework give... | 2404.10126v1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.