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2021-09-17 | Influence of grain size and grain boundary misorientation on the fatigue crack initiation mechanisms of textured AZ31 Mg alloy | The deformation and crack initiation mechanisms were analyzed in a textured
AZ31B-O Mg alloy subjected to fully-reversed, strain-controlled cyclic
deformation along the rolling direction after 50 cycles (approximately 33% of
the fatigue life). Distinct deformation bands corresponding to pyramidal slip
or tensile twins ... | 2109.08404v1 |
2021-09-20 | Prediction of properties of metal alloy materials based on machine learning | Density functional theory and its optimization algorithm are the main methods
to calculate the properties in the field of materials. Although the calculation
results are accurate, it costs a lot of time and money. In order to alleviate
this problem, we intend to use machine learning to predict material properties.
In t... | 2109.09394v1 |
2021-09-21 | Stability and superconductivity of 4d and 5d transition metal high-entropy alloys | We report the synthesis of new equimolar high-entropy alloys (HEAs) formed
from five or six 4d/5d transition metals that are each from a different Group
of the Periodic Table. These include MoReRuRhPt and MoReRuIrPt, which have a
valence electron count (VEC) of 8 and crystallise in the hexagonal close-packed
(hcp) stru... | 2109.10043v2 |
2021-09-22 | Multiscale analysis of crystal defect formation in rapid solidification of pure aluminium and aluminium-copper alloys | Rapid solidification leads to unique microstructural features, where a less
studied topic is the formation of various crystalline defects, including high
dislocation densities, as well as gradients and splitting of the crystalline
orientation. As these defects critically affect the material's mechanical
properties and ... | 2109.10566v1 |
2021-09-22 | An Optimal Control Problem for Single-Spot Pulsed Laser Welding | We consider an optimal control problem for a single-spot pulsed laser welding
problem. The distribution of thermal energy is described by a quasilinear heat
equation. Our emphasis is on materials which tend to suffer from hot cracking,
such as aluminum alloys. A simple indicator for the occurrence of hot cracks is
the ... | 2109.10788v2 |
2021-09-27 | Detecting fatigue in aluminum alloys based on internal friction measurement using an electromechanical impedance method | Detecting mechanical fatigue of metallic components is always a challenge in
industries. In this work, we proposed to monitor the low-cycle fatigue of a
6061 aluminum alloy based on internal friction (IF) measurement, which is
realized by a quantitative electromechanical impedance (Q-EMI) method using a
small piezoelec... | 2109.12759v1 |
2021-09-27 | Feeble Metallicity and Robust Semiconducting Regime in Structurally Sensitive Ba(Pb, Sn)O$_3$ Alloys | Density functional calculations are carried out to study the symmetry and
substitution-driven electronic phase transition in BaPb$_{1-x}$Sn$_x$O$_3$. Two
end members BaSnO$_3$ and BaPbO$_3$, are found to be insulating and metallic,
respectively. In the latter case, the metallicity arises with the presence of
an electro... | 2109.13220v1 |
2021-10-06 | Resolving the structure of the striped Ge layer on Ag(111): Ag$_2$Ge surface alloy with alternate fcc and hcp domains | Two-dimensional (2D) honeycomb lattices beyond graphene, such as germanene,
promise new physical properties such as quantum spin Hall effect. While there
have been many claims of growth of germanene, the lack of precise structural
characterization of the epitaxial layers synthesized hinders further research.
The stripe... | 2110.02712v1 |
2021-10-19 | Robust Control of a Multi-Axis Shape Memory Alloy-Driven Soft Manipulator | Control of soft robotic manipulators remains a challenge for designs with
advanced capabilities and novel actuation. Two significant limitations are
multi-axis, three-dimensional motion of soft bodies alongside actuator dynamics
and constraints, both of which are present in shape-memory-alloy (SMA)-powered
soft robots.... | 2110.10022v2 |
2021-11-01 | Tuned Vacancy Diffusion by Mn via Anomalous Friedel Oscillations in NiCoFeCrMn High Entropy Alloys | Vacancy is known to play a critical role in solid state diffusion and
determine many properties of the materials. We report a proof-of-principle
result on Mn in the role of tuning vacancy diffusion by an anomalous Friedel
Oscillations effect in an equivalent NiCoFeCrMn high entropy alloy. The vacancy
induced Friedel Os... | 2111.00855v1 |
2021-11-01 | Atomic-scale observation of ordered structure induced by surface segregation in annealed Pt@Co core-shell nanoparticles | The ordered structure of binary alloy nanoparticles determines their magnetic
and catalytic characteristics. In the alloys after annealing, one of the
components preferentially segregates on the surface to reduce surface energy.
This surface segregation has been known as a factor in the construction of an
ordered phase... | 2111.00883v1 |
2021-11-08 | Structure of germanene/Al(111): a two-layers surface alloy | Unlike silicene, for which the demonstration of its existence has been done
through numerous independent studies, the possibility of growing epitaxial
germanene remains highly controversial. It has been recently shown by scanning
tunneling microscopy that the (3 x 3) surface reconstruction formed upon Ge
deposition on ... | 2111.04329v1 |
2021-11-16 | Energy-efficient W$_{\text{100-x}}$Ta$_{\text{x}}$/CoFeB/MgO spin Hall nano-oscillators | We investigate a W-Ta alloying route to reduce the auto-oscillation current
densities and the power consumption of nano-constriction based spin Hall nano
oscillators. Using spin-torque ferromagnetic resonance (ST-FMR) measurements on
microbars of W$_{\text{100-x}}$Ta$_{\text{x}}$(5 nm)/CoFeB(t)/MgO stacks with t
= 1.4,... | 2111.08627v1 |
2021-11-22 | Evidence for Isotropic s-Wave Superconductivity in High-Entropy Alloys | High-entropy alloys (HEA) form through the random arrangement of five or more
chemical elements on a crystalline lattice. Despite the significant amount of
resulting compositional disorder, a subset of HEAs enters a superconducting
state below critical temperatures $T_c<10$ K. The superconducting properties of
the know... | 2111.11013v1 |
2021-11-23 | Assessment of nacre-like ceramics in replacement to Ni superalloys in aircraft's engines | Aviation's fossil fuel emissions contribute to global warming. The production
and disposal of the materials used in aircrafts too. The current metallic
alloys present in the hot section of engines pose constraints in terms of
temperature, pressure and weight that restrain the performance of the
aircrafts. Also, these a... | 2111.11640v1 |
2021-12-14 | Phase-dependent epitaxy for antimonene growth on silver substrate | Antimonene is a novel two-dimensional topological semiconductor material with
strain driven tunable electronic structure for future electronic and spintronic
devices, but the growth of clean antimonene is not fully understood. In this
work, the growth process of antimonene on silver substrate has been studied in
detail... | 2112.07119v1 |
2021-12-15 | Modelling fatigue crack growth in Shape Memory Alloys | We present a phase field-based framework for modelling fatigue damage in
Shape Memory Alloys (SMAs). The model combines, for the first time: (i) a
generalised phase field description of fracture, incorporating multiple phase
field formulations, (ii) a constitutive model for SMAs, based on a
Drucker-Prager form of the t... | 2112.08209v1 |
2022-01-10 | Evidence of localization effect on photoelectron transport induced by alloy disorder in nitride semiconductor compounds | Near-bandgap photoemission spectroscopy experiments were performed on p-GaN
and p-InGaN/GaN photocathodes activated to negative electron affinity. The
photoemission quantum yield of the InGaN samples drops by more than one order
of magnitude when the temperature is decreased while it remains constant on the
GaN sample.... | 2201.03278v1 |
2022-01-11 | Oxide-stabilized microstructure of severe plastically deformed CuCo alloys | Nanocrystalline materials are well known for their beneficial mechanical and
physical properties. However, it is of utmost importance to stabilize the
microstructure at elevated temperatures to broaden the window of application
e.g. by pinning grain boundaries through impurities or oxides. CuCo alloys,
severe plastical... | 2201.03900v1 |
2022-01-11 | Fishtail effect and the vortex phase diagram of high-entropy alloy superconductor | High-entropy alloy (HEA) is an attracting topic raising in materials science
and condensed matter physics. Although several types of superconductors have
been discovered in HEAs, the critical currents (Jc) of HEA superconductors
remain uncharacterized up to now. Here, we systematically study the
current-carrying abilit... | 2201.03994v1 |
2022-01-06 | Model-based quantitative methods to predict irradiation-induced swelling in alloys | Predicting volume swelling of structural materials in nuclear reactors under
high-dose neutron irradiations based on existing low-dose experiments or
irradiation data with high-dose-rate energetic particles has been a
long-standing challenge for safety evaluation and rapidly screening
irradiation-resistant materials in... | 2201.04958v1 |
2022-01-21 | Determining ground states of alloy by a symmetry-based classification | Reducing the number of candidate structures is crucial to improve the
efficiency of global optimization. Herein, we demonstrate that the generalized
Hamiltonian can be described by the atom classification model (ACM) based on
symmetry, generating competent candidates for the first-principles calculations
to determine g... | 2201.08567v1 |
2022-01-22 | Universal criteria for single femtosecond pulse ultrafast magnetization switching in ferrimagnets | Single-pulse switching has been experimentally demonstrated in ferrimagnetic
GdFeCo and Mn$_2$Ru$_x$Ga alloys. Complete understanding of single-pulse
switching is missing due to the lack of an established theory accurately
describing the transition to the non-equilibrium reversal path induced by
femtosecond laser photo... | 2201.09067v1 |
2022-01-26 | The Hierarchical Potential Energy Landscape of Screw Dislocation Motion in Refractory High-entropy Alloys | High-entropy alloys (HEAs) with concentrated solid solutions are conceived to
possess a rugged atomic and energy landscape in which dislocation motion
necessarily proceeds to accommodate mechanical deformation. Fundamental
questions remain as to how rough the energy landscape is and to what extent it
can be influenced ... | 2201.10720v2 |
2022-01-28 | Further evidence on the effect of magnetism on lattice vibrations:the case study of sigma-phase Fe0.525Cr0.455Ni0.020 alloy | Sigma-phase Fe0.525Cr0.455Ni0.020 alloy was studied by means of M\"ossbauer
spectrometry in the temperature range of 5-293 K. The average center shift,
<CS>, determined from the recorded M\"ossbauer spectra was shown to
significantly deviate from the Debye model in the temperature range below ca.
50 K i.e. in the magne... | 2201.12261v1 |
2022-01-31 | Comment on "Interplay of Structural and Optoelectronic Properties in Formamidinium Mixed Tin-Lead Triiodide Perovskites" | Studying optoelectronic properties in FAPb$_{1-x}$Sn$_x$I$_3$ perovskites as
a function of the lead:tin content, Parrott et al. observed the broadest
luminescence linewidth and the largest luminescence Stokes shift in mixed
compositions with Sn $ < 25$% and with $> 0.85$%. Since the largest effects of
alloy disorder we... | 2201.13401v1 |
2022-04-08 | Ultrathin, sputter-deposited, amorphous alloy films of ruthenium and molybdenum | Microscopy and diffraction measurements are presented of ultrathin binary
alloy films of ruthenium and molybdenum that are obtained by standard sputter
deposition. For compositions close to Ru50Mo50, we find the films to be
amorphous. The amorphicity of the films is accompanied by a significant
reduction of the roughne... | 2204.04126v2 |
2022-04-11 | The relative contributions of TWIP and TRIP to strength in fine grained medium-Mn steels | A medium Mn steel of composition Fe-4.8Mn-2.8Al-1.5Si-0.51C (wt.\%) was
processed to obtain two different microstructures representing two different
approaches in the hot rolling mill, resulting in equiaxed vs. a mixed equiaxed
and lamellar microstructures. Both were found to exhibit a simultaneous
TWIP$+$TRIP plastici... | 2204.05388v3 |
2022-04-12 | Lossless plasmons in highly mismatched alloys | We explore the potential of highly mismatched alloys (HMAs) for realizing
lossless plasmonics. Systems with a plasmon frequency at which there are no
interband or intraband processes possible are called lossless, as there is no
2-particle loss channel for the plasmon. We find that the band splitting in
HMAs with a cond... | 2204.05970v2 |
2022-04-25 | Ultrafast racetrack based on compensated Co/Gd-based synthetic ferrimagnet with all-optical switching | Spin-orbitronics and single pulse all-optical switching (AOS) of
magnetization are two major successes of the rapidly advancing field of
nanomagnetism in recent years, with high potential for enabling novel, fast and
energy-efficient memory and logic platforms. Fast current-induced domain wall
motion (CIDWM) and single... | 2204.11595v1 |
2022-04-25 | Information Retrieval in Friction Stir Welding of Aluminum Alloys by using Natural Language Processing based Algorithms | Text summarization is a technique for condensing a big piece of text into a
few key elements that give a general impression of the content. When someone
requires a quick and precise summary of a large amount of information, it
becomes vital. If done manually, summarizing text can be costly and
time-consuming. Natural L... | 2204.12309v1 |
2022-05-02 | Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods | Lowest-order quantum perturbation theory (Fermi's golden rule) for
phonon-disorder scattering has been used to predict thermal conductivities in
several semiconducting alloys with surprising success given its underlying
hypothesis of weak and dilute disorder. In this paper, we explain how this is
possible by focusing o... | 2205.01207v1 |
2022-05-12 | Graph Neural Network Modeling of Grain-scale Anisotropic Elastic Behavior using Simulated and Measured Microscale Data | Here we assess the applicability of graph neural networks (GNNs) for
predicting the grain-scale elastic response of polycrystalline metallic alloys.
Using GNN surrogate models, grain-averaged stresses during uniaxial elastic
tension in Low Solvus High Refractory (LSHR) Ni Superalloy and Ti 7wt%Al
(Ti-7Al), as example f... | 2205.06324v2 |
2022-05-15 | Stochastic Continuum Models for High--Entropy Alloys with Short-range Order | High entropy alloys (HEAs) are a class of novel materials that exhibit superb
engineering properties. It has been demonstrated by extensive experiments and
first principles/atomistic simulations that short-range order in the atomic
level randomness strongly influences the properties of HEAs. In this paper, we
derive st... | 2205.07186v1 |
2022-05-16 | Convective effects on columnar dendritic solidification -- A multiscale dendritic needle network study | Gravity-induced buoyancy, inevitable in most solidification processes,
substantially alters the dynamics of crystal growth, such that incorporating
fluid flow in solidification models is crucial to understand and predict key
aspects of microstructure selection. Here, we present a multi-scale Dendritic
Needle Network (D... | 2205.07952v2 |
2022-06-10 | Giant shape-memory effect in twisted ferroic nanocomposites | The shape recovery ability of shape-memory alloys vanishes below a critical
size (~50nm), which prevents their practical applications at the nanoscale. In
contrast, ferroic materials, even when scaled down to dimensions of a few
nanometers, exhibit actuation strain through domain switching, though the
generated strain ... | 2206.05364v1 |
2022-06-22 | Anomalous thermal expansion in a CuAl2-type superconductor CoZr2 | In this work, we show that the CuAl2-type superconductor CoZr2 and alloyed
systems exhibit anomalous thermal expansion in a wide temperature range. We
performed neutron powder diffraction and X-ray powder diffraction on CoZr2 and
observed remarkably anisotropic thermal expansion with a c-axis negative
thermal expansion... | 2206.10859v4 |
2022-06-23 | Multiscale nanoindentation modeling of concentrated solid solutions: A continuum plasticity model | Recently developed single-phase concentrated solid-solution alloys (CSAs)
contain multiple elemental species in high concentrations with different
elements randomly arranged on a crystalline lattice. These chemically
disordered materials present excellent physical properties, including
high-temperature thermal stabilit... | 2206.11833v1 |
2022-07-07 | Identifying the Alloy Structures of Germanene Grown on Al(111) Surface | While the growth of germanene has been claimed on many substrates, the exact
crystal structures remain controversial. Here, we systematically explore the
possible structures formed by Ge deposition onto Al(111) surface by combining
density-functional theory (DFT) and global optimization algorithm. We show
that, by high... | 2207.03211v1 |
2022-07-13 | Strong Spin-Orbit Torque Induced by the Intrinsic Spin Hall Effect in Cr1-xPtx | We report on a spin-orbit torque study of the spin current generation in
Cr1-xPtx alloy, using the light 3d ferromagnetic Co as the spin current
detector. We find that the dampinglike spin-orbit torque of Cr1-xPtx/Co
bilayers can be enhanced by tuning the Cr concentration in the Cr1-xPtx layer,
with a maximal value of ... | 2207.05992v2 |
2022-07-14 | Superconductivity of high-entropy-alloy-type transition-metal zirconide (Fe,Co,Ni,Cu,Ga)Zr2 | We synthesized a new high-entropy-alloy-type (HEA-type) superconductor
(Fe,Co,Ni,Cu,Ga)Zr2 with a Tc of 2.9 K. The EDX analyses revealed that the
actual composition of the transition-metal site (Tr-site) is Tr =
Fe0.18Co0.18Ni0.16Cu0.25Ga0.23, which gives the configurational entropy of
mixing {\Delta}Smix = 1.60R for t... | 2207.06747v1 |
2022-07-28 | Tuning electronic and magnetic properties of FeRh alloy by chemical and physical method | The electronic, magnetic, and thermodynamic properties of ordered and
chemically disordered FeRh alloy is studied using ab-initio methods. The
equiatomic Fe$_{50}$Rh$_{50}$ composition is reported for both ordered and
disordered phases. Chemically disordered Fe$_x$Rh$_{100-x}$ is reported and the
effect of disorder on ... | 2207.13900v2 |
2022-08-01 | Sustainability of large scale waste heat harvesting using thermoelectric | The amount of waste heat exergy generated globally is 69.058 EJ which can be
divided into, low temperature 373 K, 30.496 EJ, medium temperature 373 K to 573
K, 14.431 EJ and high temperature 573 K, 24.131 EJ. These values of exergy have
been used to determine the minimum number of pn junctions required to convert
the e... | 2208.00616v1 |
2022-08-03 | Bayesian calibration of interatomic potentials for binary alloys | Developing reliable interatomic potential models with quantified predictive
accuracy is crucial for atomistic simulations. Commonly used potentials, such
as those constructed through the embedded atom method (EAM), are derived from
semi-empirical considerations and contain unknown parameters that must be
fitted based o... | 2208.02374v1 |
2022-08-10 | Synthesis and Superconductivity in Yttrium-Cerium Hydrides at Moderate Pressures | Inspired by the high critical temperature in yttrium superhydride and the low
stabilized pressure in superconducting cerium superhydride, we carry out four
independent runs to synthesize yttrium-cerium alloy hydrides. The phases
examined by the Raman scattering and x-ray diffraction measurements. The
superconductivity ... | 2208.05191v1 |
2022-08-23 | Anomalous electrical transport and magnetic skyrmions in Mn-tuned Co9Zn9Mn2 single crystals | \b{eta}-Mn-type CoxZnyMnz (x + y + z = 20) alloys have recently attracted
increasing attention as a new class of chiral magnets with skyrmions at and
above room temperature. However, experimental studies on the transport
properties of this material are scarce. In this work, we report the successful
growth of the \b{eta... | 2208.10955v1 |
2022-08-24 | Relaxation dynamics in amorphous alloys under asymmetric cyclic shear deformation | The influence of cyclic loading and glass stability on structural relaxation
and yielding transition in amorphous alloys was investigated using molecular
dynamics simulations. We considered a binary mixture cooled deep into the glass
phase and subjected to cyclic shear deformation where strain varies
periodically but r... | 2208.11588v1 |
2022-08-29 | PGNAA Spectral Classification of Metal with Density Estimations | For environmental, sustainable economic and political reasons, recycling
processes are becoming increasingly important, aiming at a much higher use of
secondary raw materials. Currently, for the copper and aluminium industries, no
method for the non-destructive online analysis of heterogeneous materials are
available. ... | 2208.13836v2 |
2022-09-05 | A repository of automatic GUI test patterns in Android applications: Specification and Analysis using Alloy modeling language | The software industry aims to provide customers with quality software.
Testing software is a critical and sensitive stage in ensuring software
quality. Due to the increasing popularity of mobile devices, the use of Android
applications has increased. Almost all are equipped with Graphical User
Interface to interact wit... | 2209.01741v1 |
2022-09-06 | Pressure-induced superconductivity in the weak topological insulator Bi2TeI and the topological metal Bi3TeI | We report a series of high-pressure electrical transport, magnetic
susceptibility, and x-ray diffraction measurements on single crystals of the
weak topological insulator Bi2TeI and the topological metal Bi3TeI. Room
temperature x-ray diffraction measurements show that both materials go through
a series of pressure-ind... | 2209.02688v1 |
2022-09-14 | Short range order and topology of binary Ge-S glasses | Short range order and topology of Ge$_x$S$_{100-x}$ glasses over a broad
composition range (20 $\le$ x $\le$ 42 in at%) was investigated by neutron
diffraction, X-ray diffraction, and Ge K-edge extended X-ray absorption fine
structure (EXAFS) measurements. The experimental data sets were fitted
simultaneously in the fr... | 2209.06540v2 |
2022-09-15 | Multi-Task Mixture Density Graph Neural Networks for Predicting Cu-based Single-Atom Alloy Catalysts for CO2 Reduction Reaction | Graph neural networks (GNNs) have drawn more and more attention from material
scientists and demonstrated a high capacity to establish connections between
the structure and properties. However, with only unrelaxed structures provided
as input, few GNN models can predict the thermodynamic properties of relaxed
configura... | 2209.07300v1 |
2022-08-14 | Self-Organizing Map Neural Network Algorithm for the Determination of Fracture Location in Solid-State Process joined Dissimilar Alloys | The subject area known as computational neuroscience involves the
investigation of brain function using mathematical techniques and theories. In
order to comprehend how the brain processes information, it can also include
various methods from signal processing, computer science, and physics. In the
present work, for th... | 2209.07404v1 |
2022-09-20 | Disentangling structural and kinetic components of the α-relaxation in supercooled metallic liquids | The particle motion associated to the {\alpha}-relaxation in supercooled
liquids is still challenging scientists due to its difficulty to be probed
experimentally. By combining synchrotron techniques, we found the existence of
microscopic structure-dynamics relationships in Pt42.5Cu27Ni9.5P21 and
Pd42.5Cu27Ni9.5P21 liq... | 2209.09569v1 |
2022-09-20 | Tailoring negative pressure by crystal defects: Crack induced hydride formation in Al alloys | Climate change motivates the search for non-carbon-emitting energy generation
and storage solutions. Metal hydrides show promising characteristics for this
purpose. They can be further stabilized by tailoring the negative pressure of
microstructural and structural defects. Using systematic ab initio and
atomistic simul... | 2209.09789v1 |
2022-08-25 | Picosecond laser induced hybrid groove structures on Ti6Al4V bio-alloy to accelerate osseointegration | Regulating cell growth, extracellular matrix deposition and mineralization of
artificial implants are some important parameters that decide the longevity of
implants in the body. Picosecond laser induced hybrid groove structures have
been shown to improve these properties of the Ti6Al4V bio-alloy. Two hybrid
structures... | 2209.14294v1 |
2022-09-29 | Magnetic properties, electrical resistivity, and hardness of high-entropy alloys FeCoNiPd and FeCoNiPt | We report the magnetic properties, electrical resistivity, and Vickers
microhardness of as-cast and annealed high-entropy alloys (HEAs) FeCoNiPd and
FeCoNiPt with the face-centered cubic structure. The heat treatment at 800
$^{\circ}$C does not largely affect the physical properties in each HEA. The
values of the Curie... | 2209.14506v1 |
2022-09-29 | Hydrogen delaying the formation of Guinier-Preston zones in aluminium alloys | The consequences of hydrogen on the formation and growth of GP zones during
natural ageing in an Al-5Cu alloy is investigated experimentally down to the
atomic scale and numerically using ab initio calculations. As observed through
scanning/transmission electron microscopy, the hardening kinetic is delayed due
to a slo... | 2209.14623v1 |
2022-10-18 | Analysis of ab-initio total energies obtained by different DFT implementations | Ab-initio crystal structure prediction depends on accurate calculation of the
energies of competing structures. Many DFT codes are available that utilize
different approaches to solve the Kohn-Sham equation. We evaluate the
consistency of three software packages (WIEN2k, VASP and MuST) that utilize
three different meth... | 2210.10069v1 |
2022-11-10 | Tracing magnetic atom diffusion with annealing at the interface between CoMn alloy and MnGa layer by X-ray magnetic circular dichroism | The magnetic atom diffusion at the interface between CoMn alloy and MnGa
layer with annealing is studied using x-ray magnetic circular dichroism (XMCD)
analysis. We found that the spins in bcc CoMn are coupled parallel to those in
perpendicularly magnetized MnGa layer under the as-grown conditions, while the
post-annea... | 2211.05315v1 |
2022-11-15 | Cell Invasion during Competitive Growth of Polycrystalline Solidification Patterns | Spatially extended cellular and dendritic array structures forming during
solidification processes such as casting, welding, or additive manufacturing
are generally polycrystalline. Both the array structure within each grain and
the larger scale grain structure determine the performance of many structural
alloys. How t... | 2211.08500v2 |
2022-11-29 | Physics-Based Machine Learning Approach for Modeling the Temperature-Dependent Yield Strength of Superalloys | In the pursuit of developing high-temperature alloys with improved properties
for meeting the performance requirements of next-generation energy and
aerospace demands, integrated computational materials engineering (ICME) has
played a crucial role. In this paper a machine learning (ML) approach is
presented, capable of... | 2211.16576v1 |
2022-12-14 | Convection-induced compositional patterning at grain boundaries in irradiated alloys | We consider the stability of precipitates formed at grain boundaries (GBs) by
radiation-induced segregation in dilute alloys subjected to irradiation. The
effects of grain size and misorientation of symmetric-tilt GBs are quantified
using phase field modeling. A novel regime is identified where, at long times,
GBs are ... | 2212.07357v2 |
2022-12-15 | Superconductivity by alloying the topological insulator SnBi2Te4 | Alloying indium into the topological insulator Sn1-xInxBi2Te4 induces bulk
superconductivity with critical temperatures Tc up to 1.85 K and upper critical
fields up to about 14 kOe. This is confirmed by electrical resistivity, heat
capacity, and magnetic susceptibility measurements. The heat capacity shows a
discontinu... | 2212.08125v1 |
2022-12-29 | Cobalt-Based Magnetic Weyl Semimetals with High-Thermodynamic Stabilities | Experiments identified Co3Sn2S2 as the first magnetic Weyl semimetal (MWSM).
Using first-principles calculation with a global optimization approach, we
explore the structural stabilities and topological electronic properties of
cobalt (Co-based shandite and alloys, Co3MM-X2 (M/M-=Ge, Sn, Pb, X=S, Se, Te),
and identify ... | 2212.14335v1 |
2023-01-05 | The cluster decomposition of the configurational energy of multicomponent alloys | Lattice models parameterized using first-principles calculations constitute
an effective framework to simulate the thermodynamic behavior of physical
systems. The cluster expansion method is a flexible lattice-based method used
extensively in the study of multicomponent alloys. Yet despite its prevalent
use, a well-def... | 2301.02309v1 |
2023-01-12 | Nucleation of Al Nanocrystals in Solute-Substituted Al Metallic Glasses I: Structural characterization | Primary crystallization in high Al-content metallic glasses is driven by
nanometer-diameter regions with internal structure similar to fcc Al.
Comparison of fluctuation electron microscopy (FEM) data to FEM simulations of
fcc Al clusters dispersed in a dense-random packed matrix is used to extract
the diameter and volu... | 2301.04803v1 |
2023-01-17 | Observation of field-induced single-ion magnetic anisotropy in a multiorbital Kondo alloy $\mathrm{(Lu,Yb)}\mathrm{Rh}_{2}\mathrm{Zn}_{20}$ | We demonstrate field-induced single-ion magnetic anisotropy resulting from
the multiorbital Kondo effect on the diluted ytterbium alloy
$(\mathrm{Lu}_{1-x}\mathrm{Yb}_x)\mathrm{Rh}_2\mathrm{Zn}_{20}$. Single-ion
anisotropic metamagnetic behavior is revealed in low-temperature regions where
the local Fermi-liquid state ... | 2301.07038v3 |
2023-01-19 | Fatigue failure of amorphous alloys under cyclic shear deformation | The accumulation of plastic deformation and flow localization in amorphous
alloys under periodic shear are investigated using molecular dynamics
simulations. We study a well-annealed binary mixture of one million atoms
subjected to oscillatory shear deformation with strain amplitudes slightly
above a critical value. We... | 2301.07857v1 |
2023-02-13 | Superconductivity with large upper critical field in noncentrosymmetric Cr-bearing high-entropy alloys | A series of new Cr$_{5+x}$Mo$_{35-x}$W$_{12}$Re$_{35}$Ru$_{13}$C$_{20}$
high-entropy alloys (HEAs) have been synthesized and characterized by x-ray
diffraction, scanning electron microscopy, electrical resistivity, magnetic
susceptibility and specific heat measurements. It is found that the HEAs adopt
a noncentrosymmet... | 2302.06036v1 |
2023-02-27 | Simulation of dislocation slip and twin propagation in Mg through coupling crystal plasticity and phase field models | A numerical strategy to simulate plastic deformation in Mg alloys including
dislocation slip and twin propagation is presented. Dislocation slip is
included through a crystal plasticity model which is solved using the finite
element method while twin propagation is taken into account by means of a phase
field model whi... | 2302.13612v1 |
2023-03-01 | Probing spin-dependent charge transport at single-nanometer length scales | The coherent transport of charge and spin is one key requirement of future
devices for quantum computing and communication. Scattering at defects or
impurities may seriously reduce the coherence of quantum-mechanical states,
thereby affecting device functionality. While numerous methods exist to
experimentally assess c... | 2303.00393v1 |
2023-03-03 | Entropic Stabilization and Descriptors of Structural Transformation in High Entropy Alloys | With first-principles theoretical analysis of the local structure using Bond
Orientational Order parameters and Voronoi partitioning, we establish (a)
HCP$\rightarrow$BCC structural transformation in high-entropy alloys (HEAs)
Nb$_x$(HfZrTi)$_y$ at 16% Nb-concentration, and (b) that the internal lattice
distortions (IL... | 2303.01761v1 |
2023-03-16 | Constructing phase diagrams for defects by correlated atomic-scale characterization | Phase transformations and crystallographic defects are two essential tools to
drive innovations in materials. Bulk materials design via tuning chemical
compositions has been systematized using phase diagrams. We show here that the
same thermodynamic concept can be applied to understand the chemistry at
defects. We pres... | 2303.09465v2 |
2023-03-20 | Giant phonon softening and avoided crossing in aliovalence-doped heavy-band thermoelectrics | Aliovalent doping has been adopted to optimize the electrical properties of
semiconductors, while its impact on the phonon structure and propagation is
seldom paid proper attention to. This work reveals that aliovalent doping can
be much more effective in reducing the lattice thermal conductivity of
thermoelectric semi... | 2303.10899v1 |
2023-03-22 | Growth of REBa2Cu3Ox single-crystal whiskers utilizing the concept of high-entropy alloys | Single-crystal whiskers of REBa2Cu3Ox (RE-123, RE: rare earth element)
cuprate superconductors were successfully grown using Te-doped precursors
utilizing the concept of high-entropy-alloys (HEAs) at the RE site. The
obtained whiskers were 0.5-1.0 mm length with approximately 10 um thickness.
The width of the flat surf... | 2303.12568v1 |
2023-04-06 | Neural Network Kinetics for Exploring Diffusion Multiplicity and Chemical Ordering in Compositionally Complex Materials | Diffusion involving atom transport from one location to another governs many
important processes and behaviors such as precipitation and phase nucleation.
Local chemical complexity in compositionally complex alloys poses challenges
for modeling atomic diffusion and the resulting formation of chemically ordered
structur... | 2304.02957v2 |
2023-04-07 | Three-dimensional morphology of an ultrafine Al-Si eutectic produced via laser rapid solidification | Al-Si alloys processed by laser rapid solidification yield eutectic
microstructures with ultrafine and interconnected fibers. Such fibrous
structures have long been thought to bear resemblance to those formed in
impurity-doped alloys upon conventional casting. Here, we show that any
similarity is purely superficial. By... | 2304.03740v1 |
2023-04-13 | About causes of slow relaxation of melted intermetallic alloys | Ascertainment of the nature of the slow relaxation processes observed after
melting in glass-forming eutectic melts is the subject of this work. We claim
that the diffusion processes nonlinearity in heterogeneous melt with inclusions
of refractory stoichiometry is the origin of this phenomenon. The cause for
this nonli... | 2304.06444v1 |
2023-04-14 | Energy-composition relations in Ni$_3$(Al$_{1-x}$X$_x$) phases | The secondary phase, such as Ni$_3$Al-based $L1_2$ $\gamma^\prime$, is
crucially important for precipitation strengthening of superalloys.
Composition-structure-property relations provide useful insights for guided
alloy design. Here we use density functional theory combined with the multiple
scattering theory to compu... | 2304.06869v2 |
2023-04-27 | Yield Strength-Plasticity Trade-Off and Uncertainty Quantification for Machine-learning-based Design of Refractory High-Entropy Alloys | Development of process-structure-property relationships in materials science
is an important and challenging frontier which promises improved materials and
reduced time and cost in production. Refractory high entropy alloys (RHEAs) are
a class of materials that are capable of excellent hightemperature properties.
Howev... | 2304.13932v1 |
2023-04-27 | Comparison of Raman imaging assessment methods in phase determination and stress analysis of zirconium oxide layer | This work describes Raman imaging and its data evaluation methods by using
the softwares original features: built-in fitting function and K-means cluster
analysis KMC followed by fitting in an external environment. For the first
time, these methods were compared in terms of their principles, limitations,
versatility, a... | 2304.13982v1 |
2023-04-28 | Competing signatures of intersite and interlayer spin transfer in the ultrafast magnetization dynamics | Optically driven intersite and interlayer spin transfer are individually
known as the fastest processes for manipulating the spin order of magnetic
materials on the sub 100 fs time scale. However, their competing influence on
the ultrafast magnetization dynamics remains unexplored. In our work, we show
that optically i... | 2304.14957v1 |
2023-05-12 | Control of ternary alloy composition during remote epitaxy on graphene | Understanding the sticking coefficient $\sigma$, i.e., the probability of an
adatom sticking to a surface, is essential for controlling the stoichiometry
during epitaxial film growth. However, $\sigma$ on monolayer graphene-covered
surfaces and its impact on remote epitaxy are not understood. Here, using
molecular-beam... | 2305.07793v1 |
2023-05-18 | Prediction of NMR, X-ray and Mössbauer experimental results for amorphous Li-Si alloys using a novel DFTB model | Silicon anodes hold great promise for next-generation Li-ion batteries. The
main obstacle to exploiting their high performance is the challenge of linking
experimental observations to atomic structures due to the amorphous nature of
Li-Si alloys. We unveil the atomistic-scale structures of amorphous Li-Si using
our rec... | 2305.11006v1 |
2023-05-23 | A Physics-Based Hybrid Dynamical Model of Hysteresis in Polycrystalline Shape Memory Alloy Wire Transducers | Shape Memory Alloys (SMAs) are a class of smart materials that exhibit a
macroscopic contraction of up to 5% when heated via an electric current. This
effect can be exploited for the development of novel unconventional actuators.
Despite having many features such as compactness, lightweight, and high energy
density, co... | 2305.13928v1 |
2023-05-24 | A new class of carbon stabilized austenitic steels resistant to hydrogen embrittlement | High strength steels are susceptible to H-induced failure, which is typically
caused by the presence of diffusible H in the microstructure. The diffusivity
of H in austenitic steels with fcc crystal structure is slow. The austenitic
steels are hence preferred for applications in the hydrogen-containing
atmospheres. How... | 2305.15290v3 |
2023-05-27 | Live Programming for Finite Model Finders | Finite model finders give users the ability to specify properties of a system
in mathematical logic and then automatically find concrete examples, called
solutions, that satisfy the properties. These solutions are often viewed as a
key benefit of model finders, as they create an exploratory environment for
developers t... | 2305.17317v1 |
2023-06-05 | Crack arrest markings in stress corrosion cracking of 7xxx aluminium alloys: insights into active hydrogen embrittlement mechanisms | Crack growth in stress corrosion cracking (SCC) in 7xxx Al alloys is an
intermittent process, which generates successive crack arrest markings (CAMs)
visible on the fracture surface. It is conjectured that H is generated at the
crack tip during crack arrest, which then facilitates crack advancement through
hydrogen emb... | 2306.02884v1 |
2023-06-14 | New vision of convection induced freckle formation theory in Nickel-based superalloys by electron microscopy | Freckles, one of the common defects in blades used in heavy duty gas
turbines, hugely deteriorates blades mechanical properties and liability under
service conditions. Thermal-solutal convection theory is a widely adopted
formation mechanism but few solid experimental evidences were reported. Here
for the first time we... | 2306.08308v1 |
2023-07-02 | Giant coercivity, resistivity upturn, and anomalous Hall effect in ferrimagnetic FeTb | Despite the blooming interest, the transition-metal rare-earth ferrimagnets
have not been comprehensively understood in terms of their coercivity and
transport properties. Here, we report a systematic study of the magnetic and
transport properties of ferrimagnetic FeTb alloy by varying the layer thickness
and temperatu... | 2307.00475v1 |
2023-07-10 | Silver-Platinum nanoparticles and nanodroplets supported on silica surfaces: structure and chemical ordering | Stable and metastable metallic nanoparticles exhibit unique properties
compared to the bulk, with potentially important applications for catalysis.
This is in particular the case for the AgPt alloy that can exhibit the ordered
L1$_1$ structure (alternation of pure Ag and Pt (111) planes) in nanometer size
particles. Ho... | 2307.04485v1 |
2023-07-11 | Data-driven machine learning approach for predicting yield strength of additively manufactured multi-principal element alloys | Additive manufacturing (AM) of multi-principal element alloys (MPEAs) has
gained significant attention in recent years. However, the intricate nature of
phenomena such as rapid solidification, heat gradients, and residual stresses
presents challenges in controlling the properties of printed components. To
overcome thes... | 2307.05211v1 |
2023-07-23 | High Entropy Alloy Catalytic Action on MgH2 Hydrogen Storage Materials | Magnesium hydride (MgH2) is the mostly used material for solid-state hydrogen
storage. However, their slow kinetics and highly unfavorable thermodynamics
make them unsuitable for the practical applications. The current study
describes the unusual catalytic action of a new class of catalyst, a
high-entropy alloy (HEA) o... | 2307.12240v1 |
2023-07-25 | Lattice structure dependence of laser-induced ultrafast magnetization switching in ferrimagnets | The experimental discovery of single-pulse ultrafast magnetization switching
in ferrimagnetic alloys, such as GdFeCo and MnRuGa, opened the door to a
promising route toward faster and more energy efficient data storage. A recent
semi-phenomenological theory has proposed that a fast, laser-induced
demagnetization below ... | 2307.13522v1 |
2023-07-25 | Comparing Forward and Inverse Design Paradigms: A Case Study on Refractory High-Entropy Alloys | The rapid design of advanced materials is a topic of great scientific
interest. The conventional, ``forward'' paradigm of materials design involves
evaluating multiple candidates to determine the best candidate that matches the
target properties. However, recent advances in the field of deep learning have
given rise to... | 2307.13581v1 |
2023-08-17 | Characterization of the Magnetocaloric Effect in RMn6Sn6 including High Entropy Alloys | We present a comprehensive study of the magnetocaloric effect (MCE) in a
family of kagome magnets with formula RMn6Sn6 (R=Tb, Ho, Er, and Lu). These
materials have a small rare-earth content and tunable magnetic ordering, hence
they provide a venue to study the fundamentals of the MCE. We examine the
effect of differen... | 2308.09161v2 |
2023-08-28 | Extremely strong coupling s-wave superconductivity in the medium-entropy alloy TiHfNbTa | Here we report a TiHfNbTa bulk medium-entropy alloy (MEA) superconductor
crystallized in the body-centered cubic structure, which is synthesized by an
arc melting method. Superconducting properties of the TiHfNbTa are studied by
employing magnetic susceptibility, resistivity, and specific heat measurements.
Experimenta... | 2308.14612v1 |
2023-08-30 | Superconductivity in the medium-entropy alloy TiVNbTa with a body-centered cubic structure | Here we report the TiVNbTa medium-entropy alloy (MEA) superconductor with the
mixed 3d - 5d elements synthesized by an arc-melting method. The TiVNbTa
material has a body-centered cubic structure. The superconducting properties of
TiVNbTa were studied by resistivity, magnetic susceptibility, and specific heat
measureme... | 2308.15869v1 |
2023-09-04 | Middle-obstacle approach of mapping phase-field model unto its sharp interface counterpart | A new diffuse interface model has been proposed in this study for simulating
binary alloy solidification under universal cooling conditions, involving both
equilibrium and non-equilibrium solute partitioning. Starting from the
Gibbs-Thomson equation, which is the classical theory that describes the
dynamics of a sharp ... | 2309.01435v3 |
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