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2018-12-17 | PNADIS: An automated Peierls-Nabarro Analyzer for DISlocation core structure and slip resistance | Dislocation is one of the most critical and fundamental crystal defects that
dominate the mechanical behavior of crystalline solids, however, a quantitative
determination of its character and property in experiments is quite challenging
and limited so far. In this paper, a fully automated Peierls-Nabarro (P-N)
analyzer... | 1812.06630v1 |
2018-12-20 | Defect-free SnTe topological crystalline insulator nanowires grown by molecular beam epitaxy on graphene | SnTe topological crystalline insulator nanowires have been grown by molecular
beam epitaxy on graphene/SiC substrates. The nanowires have cubic rock-salt
structure, they grow along [001] crystallographic direction and have four
sidewalls consisting of {100} crystal planes known to host metallic surface
states with Dira... | 1812.08888v1 |
2018-12-21 | Orbital-Free DFT Correctly Models Quantum Dots When Asymptotics, Nonlocality and Nonhomogeneity Are Accounted For | Million-atom quantum simulations are in principle feasible with Orbital-Free
Density Functional Theory (OF-DFT) because the algorithms only require simple
functional minimizations with respect to the electron density function. In this
context, OF-DFT has been useful for simulations of warm dense matter, plasma,
cold me... | 1812.08952v1 |
2018-12-24 | Bayesian Point Set Registration | Point set registration involves identifying a smooth invertible
transformation between corresponding points in two point sets, one of which may
be smaller than the other and possibly corrupted by observation noise. This
problem is traditionally decomposed into two separate optimization problems:
(i) assignment or corre... | 1812.09821v1 |
2019-02-01 | Collective magnetization dynamics in nano-arrays of thin FePd discs | We report on the magnetization dynamics of a square array of mesoscopic
discs, fabricated from an iron palladium alloy film. The dynamics properties
were explored using ferromagnetic resonance measurements and micromagnetic
simulations. The obtained spectra exhibit features resulting from the
interactions between the d... | 1902.00403v1 |
2019-02-10 | Determination of the magnetic phase diagram in the H-T plane for a sigma-phase Fe47Mo53 alloy | Magnetization measurements were carried out in the in field-cooled (FC) and
in zero-field-cooled (ZFC) conditions versus temperature, T, and external
magnetic field, H, on a sigma-phase Fe47Mo53 compound. Analysis of the measured
M_FC and M_ZFC curves yielded values of characteristic temperatures: magnetic
ordering (Cu... | 1902.03561v1 |
2019-02-14 | Revisiting the crystal structure of the equilibrium S (Al2CuMg) phase in Al-Cu-Mg alloys using X-ray absorption spectroscopy (XAFS) | Even though, the crystal structure of the intermediate (S') and the
equilibrium S (Al2CuMg) phase were subject of many investigations by using
mostly imaging or diffraction techniques, the results remain still
controversial. In this study, we used X-ray absorption spectroscopy (XAFS) to
verify the correct structure con... | 1902.05383v1 |
2019-02-15 | Atomically precise step grids for the engineering of helical states | Conventional spin-degenerated surface electrons have been effectively
manipulated by using organic and inorganic self-assembled nanoarrays as
resonators. Step superlattices naturally assembled in vicinal surfaces are a
particularly interesting case since they represent simple one-dimensional (1D)
models for fundamental... | 1902.05777v1 |
2019-02-19 | Nanoelectromechanical resonators from high-T$_c$ superconducting crystals of Bi$_2$Sr$_2$Ca$_1$Cu$_2$O$_{8+δ}$ | In this report, we present nanoelectromechanical resonators fabricated with
thin exfoliated crystals of a high-T$_c$ cuprate superconductor
Bi$_2$Sr$_2$Ca$_1$Cu$_2$O$_{8+\delta}$. The mechanical readout is performed by
capacitively coupling their motion to a coplanar waveguide microwave cavity
fabricated with a superco... | 1902.06896v1 |
2019-02-27 | Stabilizing quasicrystals composed of patchy colloids by narrowing the patch width | We explore the behavior of two-dimensional patchy colloidal particles with 8
or 10 symmetrically arranged patches by employing Monte-Carlo simulations. The
particles interact according to an isotropic pair potential that possesses only
one typical length. The patches lead to additional attractions that are
anisotropic ... | 1902.10549v2 |
2019-06-04 | Design and Experimental Validation of an Active Catheter for Endovascular Navigation | Endovascular technique has many advantages but relies strongly on operator
skills and experience. Robotically steerable catheters have been developed but
few are clinically available. We describe here the development of an active and
efficient catheter based on Shape Memory Alloys (SMA) actuators. We first
establish th... | 1906.01309v1 |
2019-06-05 | Inverted Perovskite Photovoltaics using Flame Spray Pyrolysis Solution based CuAlO2/Cu-O Hole Selective Contact | We present the functionalization process of a conductive and transparent
copper aluminum oxide, copper oxide alloy. The copper aluminum oxide, copper
oxide powders were developed by flame spray pyrolysis and their stabilized
dispersions were treated by sonication and centrifugation methods. We show that
when the supern... | 1906.01989v1 |
2019-06-12 | Simulation and experimental studies of induction hardening behavior of a new medium-carbon, low-alloy wear resistance steel | Flux2D commercial software together with a Gleeble thermomechanical simulator
has been employed to numerically and physically simulate the material
properties profile of an induction hardened slurry transportation pipe made of
a recently developed 0.4 wt.% C, Nb-microalloyed steel. After calculating the
thermal history... | 1906.05007v1 |
2019-06-11 | Quantification model of X-ray fluorescence analysis based on iterative Monte Carlo procedure | Iterative Monte Carlo algorithm has been constructed and tested for
quantification of X-ray fluorescence analysis in order to determine the atomic
composition of solid materials. The calculation model uses simulation code
MCNP6 that describes the excitation and relaxation phenomenon in the atomic
electron shell. The co... | 1906.05385v1 |
2019-06-18 | Debunking the Myth that Upfront Requirements are Infeasible for Scientific Computing Software | Many in the Scientific Computing Software community believe that upfront
requirements are impossible, or at least infeasible. This paper shows
requirements are feasible with the following: i) an appropriate perspective
("faking" the final documentation as if requirements were correct and complete
from the start, and ga... | 1906.07812v1 |
2019-06-22 | Exciton mapping at subwavelength scales in two-dimensional materials | Spatially resolved EELS has been performed at diffuse interfaces between
MoS$_2$ and MoSe$_2$ single layers. With a monochromated electron source (20
meV) we have successfully probed excitons near the interface by obtaining the
low loss spectra at the nanometer scale. The exciton maps clearly show
variations even with ... | 1906.09409v1 |
2019-06-24 | Finite Interface Dissipation Phase Field Modeling of Ni-Nb under Additive Manufacturing Conditions | During the laser powder bed fusion (L-PBF) process, the built part undergoes
multiple rapid heating-cooling cycles, leading to complex microstructures with
nonuniform properties. In the present work, a computational framework, which
weakly couples a finite element thermal model to a non-equilibrium PF model was
develop... | 1906.10200v2 |
2019-06-25 | Quasicrystals | Mathematicians have been interested in non-periodic tilings of space for
decades; however, it was the unexpected discovery of non-periodically ordered
structures in intermetallic alloys which brought this subject into the
limelight. These fascinating materials, now called quasicrystals, are
characterised by the coexist... | 1906.10392v1 |
2019-06-26 | Quantum critical scaling of the conductivity tensor at the metal-insulator transition in Nb$_{1-x}$Ti$_{x}$N | In contrast to the Landau paradigm, a metal-insulator transition (MIT),
driven purely by competition between itinerance and localization and
unaccompanied by any conventional (e.g, magnetic) order-disorder instabilities,
admits no obvious local order parameter. Here, we present a detailed analysis
of the quantum critic... | 1906.11209v2 |
2020-03-31 | Emergent quantum Hall effects below $50$ mT in a two-dimensional topological insulator | The realization of the quantum spin Hall effect in HgTe quantum wells has led
to the development of topological materials which, in combination with
magnetism and superconductivity, are predicted to host chiral Majorana
fermions. However, the large magnetization ($\sim$ a few tesla) in conventional
quantum anomalous Ha... | 2004.00091v1 |
2020-04-03 | Identification of a Multi-Dimensional Reaction Coordinate for Crystal Nucleation in $\text{Ni}_3\text{Al}$ | Nucleation during solidification in multi-component alloys is a complex
process that comprises the competition between different crystalline phases as
well as chemical composition and ordering. Here, we combine transition
interface sampling with an extensive committor analysis to investigate the
atomistic mechanisms du... | 2004.01473v3 |
2020-04-04 | Lattice distortion in TmCo$_2$: a poly- and single- crystal study | Within the RCo$_2$ family of compounds, a structural distortion linked with
the onset of magnetic ordering around the critical temperature can be observed.
One of the less explored RCo$_2$ compounds is TmCo$_2$ probably due to its low
Curie temperature. Exceptionally this compound, given its position at the end
of the ... | 2004.01938v1 |
2020-04-11 | Monte Carlo simulations and critical behavior of the Rare Earth Based Alloy GdN | Using Monte Carlo Simulations (MCS), based the Metropolis algorithm, we
examine in this study, the magnetic properties of the rare earth based compound
GdN. In a first step, we discuss and study the ground state phase diagrams
explored in the different planes of physical parameter. The obtained stable
configurations ar... | 2004.05457v1 |
2020-04-14 | Stacking fault energy prediction for austenitic steels: thermodynamic modeling vs. machine learning | Stacking fault energy (SFE) is of the most critical microstructure attribute
for controlling the deformation mechanism and optimizing mechanical properties
of austenitic steels, while there are no accurate and straightforward
computational tools for modeling it. In this work, we applied both
thermodynamic modeling and ... | 2004.06703v2 |
2020-04-20 | Magnetically driven short-range order can explain anomalous measurements in CrCoNi | The presence, nature, and impact of chemical short-range order in the
multi-principal element alloy CrCoNi are all topics of current interest and
debate. First-principles calculations reveal that its origins are fundamentally
magnetic, involving repulsion between like-spin Co-Cr and Cr-Cr pairs that is
complemented by ... | 2004.09086v3 |
2020-04-22 | Study of Reactively Sputtered Nickel Nitride Thin Films | Nickel nitride (Ni-N) thin film samples were deposited using reactive
magnetron sputtering process utilizing different partial flow of N2 (RN2). They
were characterized using x-ray reflectivity (XRR), x-ray diffraction (XRD) and
x-ray absorption near edge spectroscopy (XANES) taken at N K-edge and Ni
L-edges. From XRR ... | 2004.10405v1 |
2020-04-23 | Geometric linearization of theories for incompressible elastic materials and applications | We derive geometrically linearized theories for incompressible materials from
nonlinear elasticity theory in the small displacement regime. Our nonlinear
stored energy densities may vary on the same (small) length scale as the
typical displacements. This allows for applications to multiwell energies as,
e.g., encounter... | 2004.11271v1 |
2020-04-24 | Competing magnetic orders in quantum critical Sr$_3$Ru$_2$O$_7$ | We investigated Sr$_3$Ru$_2$O$_7$, a quantum critical metal that shows a
metamagnetic quantum phase transition and electronic nematicity, through
density functional calculations. These predict a ferromagnetic ground state in
contrast to the experimentally observed paramagnetism, raising the question of
competing magnet... | 2004.11741v2 |
2020-04-29 | Highly tunable polarization-engineered two-dimensional electron gas in $ε$-AlGaO3 / $ε$-Ga2O3 heterostructures | We report on the modeling of polarization-induced two-dimensional electron
gas (2DEG) formation at ${\epsilon}$-AlGaO3 / ${\epsilon}$-Ga2O3
heterointerface and the effect of spontaneous polarization (Psp) reversal on
2DEG density in ${\epsilon}$-Ga2O3 /${\epsilon}$-AlGaO3 / ${\epsilon}$-Ga2O3
double heterostructures. D... | 2004.13941v1 |
2020-04-29 | One step model of photo-emission at finite temperatures: spin fluctuations of Fe(001) | Various technical developments extended the potential of angle-resolved
photoemission (ARPES) tremendously during the last twenty years. In particular
improved momentum, energy and spin resolution as well as the use of photon
energies from few eV up to several keV makes ARPES a rather unique tool to
investigate the ele... | 2004.14429v1 |
2020-04-30 | Sum frequency generation spectroscopy of the attachment disc of a spider | The pyriform silk of the attachment disc of a spider was studied using
infrared-visible vibrational sum frequency generation (SFG) spectroscopy. The
spider can attach dragline and radial lines to many kinds of substrates in
nature (concrete, alloy, metal, glass, plant branches, leaves, etc.) with the
attachment disc. T... | 2004.14598v2 |
2020-05-01 | Strain self-accommodation during growth of 14H type long-period stacking ordered (LPSO) structures in Mg-Zn-Gd alloy | Cooperative growth of the structure units (SUs) in a 14H type long-period
stacking ordered (LPSO) structure has been observed, and there is no obvious
accumulation of transformation strain at the growth fronts. The atomic
structures at this front are further characterized by Cs-corrected scanning
transmission electron ... | 2005.00226v1 |
2020-05-01 | Pt and CoB trilayer Josephson $π$ junctions with perpendicular magnetic anisotropy | We report on the electrical transport properties of Nb based Josephson
junctions with Pt/Co$_{68}$B$_{32}$/Pt ferromagnetic barriers. The barriers
exhibit perpendicular magnetic anisotropy, which has the main advantage for
potential applications over magnetisation in-plane systems of not affecting the
Fraunhofer respon... | 2005.00384v2 |
2020-04-14 | Amorphous Mo-Ta oxide nanotubes for long-term stable Mo oxide based supercapacitors | With a large-scale usage of portable electric appliances, a high demand for
increasingly high density energy storage devices has emerged. MoO3 has, in
principle, a large potential as negative electrode material in supercapacitive
devices, due to high charge densities that can be obtained from its reversible
redox react... | 2005.00532v1 |
2020-05-06 | Distinct Ultrafast Electronic and Magnetic Response in M-edge Magnetic Circular Dichroism | Experimental investigations of ultrafast magnetization dynamics increasingly
employ resonant magnetic spectroscopy in the ultraviolet spectral range.
Besides allowing to disentangle the element-specific transient response of
functional magnetic systems, these techniques also promise to access attosecond
to few-femtosec... | 2005.02872v1 |
2020-05-06 | Physical properties of weak-coupling quasiperiodic superconductors | We numerically study the physical properties of quasiperiodic superconductors
with the aim of understanding superconductivity in quasicrystals. Considering
the attractive Hubbard model on the Penrose tiling as a simple theoretical
model, we calculate various basic superconducting properties and find
deviations from the... | 2005.03127v2 |
2020-05-09 | Atomistic simulations of the interaction of basal dislocations with MgZn$_2$ precipitates in Mg alloys | The interaction between Mg edge basal dislocations and rod-shaped
$\beta_1'$-MgZn$_2$ precipitates was studied by atomistic simulations using a
new interatomic potential. The atomistic model was carefully built taking into
account the experimental information about the orientation relationship between
the matrix and th... | 2005.04495v1 |
2020-05-11 | Exploits, advances and challenges benefiting beyond Li-ion battery technologies | The battery market is undergoing quick expansion owing to the urgent demand
for mobile devices, electric vehicles and energy storage systems, convoying the
current energy transition. Beyond Li-ion batteries are of high importance to
follow these multiple-speed changes and adapt to the specificity of each
application. T... | 2005.04963v1 |
2020-05-12 | \b{eta}-phase (AlxGa1-x)2O3 thin film with Al composition more than 70% | In this work, we have demonstrated wide-composition-range
\b{eta}-(AlxGa1-x)2O3 thin films with record-high Al compositions up to 77% for
\b{eta}-(AlxGa1-x)2O3 covering bandgaps from 4.9 to 6.4 eV. With optimized
thermal annealing conditions, the \b{eta}-Ga2O3 binary thin films on sapphire
substrates transformed to the... | 2005.05799v2 |
2020-05-13 | Sharp steps in magnetization, magnetoresistance and magnetostriction in Pr0.6Sr0.4Co1-yGayO3 | We report the effect of Ga substitution on magnetization, magnetoresistance,
and magnetostriction in polycrystalline Pr0.6Sr0.4Co1-yGayO3 (y=0.0-0.3)
samples. Upon substitution of the non-magnetic Ga3+ cation for magnetic Co3+,
the low-temperature ground state transforms from ferromagnetic metallic for y =
0 to cluster... | 2005.06112v1 |
2020-04-23 | Prediction of Reduced Glass Transition Temperature using Machine Learning | The advent of computational material sciences has paved the way for
data-driven approaches for modeling and fabrication of materials. The
prediction of properties like the glass-forming ability (GFA) by using the
variation in alloy composition remains to be a challenging problem in the field
of material sciences. It al... | 2005.08872v1 |
2020-05-19 | Nonconventional magnetic phenomena in neodymium thin film | Neodymium is a remarkable active component in numerous magnetic alloys that
are used in various applications. However, the application of bare neodymium
thin film is limited due to the lack of information about its electrical and
magnetic properties. We report synergistic study of Nd thin film using
experimental and th... | 2005.09729v1 |
2020-05-21 | Spherical-angular dark field imaging and sensitive microstructural phase clustering with unsupervised machine learning | Electron backscatter diffraction is a widely used technique for nano- to
micro-scale analysis of crystal structure and orientation. Backscatter patterns
produced by an alloy solid solution matrix and its ordered superlattice exhibit
only extremely subtle differences, due to the inelastic scattering that
precedes cohere... | 2005.10581v3 |
2020-05-21 | Amorphous Ni50Ti50 Alloy with Nanoporous Structure Generated by Ultrafast Isobaric Cooling | Amorphous metallic foams are prospective materials due to unique combination
of their mechanical and energy-absorption properties. In the present work,
atomistic dynamics simulations are performed under isobaric conditions with the
pressure $p = 1.0$ atm in order to study how cooling with extremely high rates
($5\times... | 2005.10798v1 |
2020-05-29 | Plasma-induced magnetic patterning of FePd thin films without and with exchange bias | We demonstrate control of magnetic domain structures in continuous FePd thin
films by patterning their surfaces with plasma treatment. The Fe-oxide layer
formed on the surface upon ambient exposure of the FePd alloy thin film grown
on an Al$_2$O$_3$(0001) substrate was patterned into microstructures by e-beam
lithograp... | 2005.14497v1 |
2020-08-02 | On a probabilistic model for martensitic avalanches incorporating mechanical compatibility | Building on the work in \cite{BCH15,CH18,TIVP17}, in this article we propose
and study a simple, geometrically constrained, probabilistic algorithm geared
towards capturing some aspects of the nucleation in shape-memory alloys. As a
main novelty with respect to the algorithms in \cite{BCH15,CH18,TIVP17} we
include \emp... | 2008.00416v1 |
2020-08-03 | LIPSS-Sticks: Laser induced double self organization enhances the broadband light harvesting of TiO2 nanotube arrays | Sub-wavelength laser induced periodic surface structures (LIPSS-Sticks)
created by ultrashort pulsed laser irradiation on the surface of titanium are
used for the first time to template the electrochemical growth of titanium
dioxide nanotube arrays. This is an example of a double self-organized process,
as both LIPSS f... | 2008.00618v1 |
2020-08-03 | Phonon Dispersion Calculation for Binary Alloys Using WDM Approach | The lattice dynamics of AgPd, Ni55Pd45, Ni95Pt05, and Cu0.715Pd0.285
intermetallic have been investigated using the DFT calculation. The phonon
dispersions and phonon densities of states along for two symmetry directions
are calculated by Weighted Dynamical Matrix (WDM) and compared with virtual
crystal approximation (... | 2008.00661v3 |
2020-08-03 | Observation of compact ferrimagnetic skyrmions in DyCo$_3$ film | Owing to the experimental discovery of magnetic skyrmions stabilized by the
Dzyaloshinskii-Moriya and/or dipolar interactions in thin films, there is a
recent upsurge of interest in magnetic skyrmions with antiferromagnetic spins
in order to overcome the fundamental limitations inherent with skyrmions in
ferromagnetic ... | 2008.00725v1 |
2020-08-05 | Order-Disorder Ferroelectric Transition of Strained SrTiO3 | SrTiO3 is an incipient ferroelectric that is believed to exhibit a prototype
displacive, soft mode ferroelectric transition when subjected to mechanical
stress or alloying. We use high-angle annular dark-field imaging in scanning
transmission electron microscopy to reveal local polar regions in the
room-temperature, pa... | 2008.01922v1 |
2020-08-06 | Role of Auger Recombination in Plasmon Controlled Photoluminescence Kinetics in Metal-Semiconductor Hybrid Nanostructures | Spectroscopic studies of semiconductor quantum dots (SQDs) addressing the
problem of non-radiative carrier losses is vital for the improvement in the
efficiency of various light-emitting devices. Various designs of SQDs emitter
like doping, forming core-shell and alloying has been attempted to suppress
non-radiative re... | 2008.02589v1 |
2020-08-06 | Magnetic, transport, and thermal properties of $δ$-phase UZr$_2$ | Alloys of hexagonal $\delta$-phase UZr$_2$ have been synthesized and studied
by means of heat capacity, magnetic susceptibility, magnetization, electrical
resistivity, magnetoresistance, thermoelectric power, thermal conductivity
measurements, for the first time, at temperatures from 1.8 to 300 K and in
magnetic fields... | 2008.02746v1 |
2020-08-07 | Enhanced light-harvesting of protein-pigment complexes assisted by a quantum dot antenna | We predict the enhanced light harvesting of a protein-pigment complex when
assembled to a quantum dot (QD) antenna. Our prototypical nanoassembly setup is
composed of a Fenna-Mattews-Olson system hosting 8 Bacteriochlorophyll (BChl) a
dyes, and a near-infrared emitting CdSe$_x$Te$_{(1-x)}$/ZnS alloy-core/shell
nanocrys... | 2008.03341v1 |
2020-08-09 | Accelerated rejuvenation in metallic glasses subjected to elastostatic compression along alternating directions | The influence of static stress and alternating loading direction on the
potential energy and mechanical properties of amorphous alloys is investigated
using molecular dynamics simulations. The model glass is represented via a
binary mixture which is first slowly annealed well below the glass transition
temperature and ... | 2008.03740v1 |
2020-08-12 | Analysis of the influence of microstructural traps on hydrogen assisted fatigue | We investigate the influence of microstructural traps on hydrogen diffusion
and embrittlement in the presence of cyclic loads. A mechanistic, multi-trap
model for hydrogen transport is developed, implemented into a finite element
framework, and used to capture the variation of crack tip lattice and trapped
hydrogen con... | 2008.05452v1 |
2020-08-17 | Effect of high temperature service on the complex through-wall microstructure of centrifugally cast HP40 reformer tube | Centrifugally cast reformer tubes are used in petrochemical plants for
hydrogen production. Due to the conditions of hydrogen production, reformer
tubes are exposed to high temperature which causes creep damage inside the
microstructure. In this study, two different ex-service HP40 alloy reformer
tubes which come from ... | 2008.07429v2 |
2020-08-20 | Preferential evaporation in atom probe tomography: an analytical approach | Atom probe tomography (APT) analysis conditions play a major role in the
composition measurement accuracy. Preferential evaporation, which significantly
biases apparent composition, more than other well-known phenomena in APT, is
strongly connected to those analysis conditions. One way to optimize them, in
order to hav... | 2008.08801v1 |
2021-03-02 | Revealing atomic-scale vacancy-solute interaction in nickel | Imaging individual vacancies in solids and revealing their interactions with
solute atoms remains one of the frontiers in microscopy and microanalysis. Here
we study a creep-deformed binary Ni-2 at.% Ta alloy. Atom probe tomography
reveals a random distribution of Ta. Field ion microscopy, with contrast
interpretation ... | 2103.01639v3 |
2021-03-03 | Elastocaloric effect in amorphous polymer networks undergoing mechanotropic phase transitions | Deformations of amorphous polymer networks prepared with significant
concentrations of liquid crystalline mesogens have been recently reported to
undergo mechanotropic phase transitions. Here, we report that these
mechanotropic phase transitions are accompanied by an elastocaloric response
($\Delta T = 2.9 \text{ K}$).... | 2103.02660v1 |
2021-03-03 | Micrometer-thick, atomically random Si0.06Ge0.90Sn0.04 for silicon-integrated infrared optoelectronics | A true monolithic infrared photonics platform is within reach if strain and
bandgap energy can be independently engineered in SiGeSn semiconductors.
Herein, we investigate the structural and optoelectronic properties of a 1.5
{\mu}m-thick Si0.06Ge0.90Sn0.04 layer that is nearly lattice-matched to a Ge on
Si substrate. ... | 2103.02692v3 |
2021-03-04 | Observation of an Unusual Colossal Anisotropic Magnetoresistance Effect in an Antiferromagnetic Semiconductor | Searching for novel antiferromagnetic materials with large magnetotransport
response is highly demanded for constructing future spintronic devices with
high stability, fast switching speed, and high density. Here we report a
colossal anisotropic magnetoresistance effect in an antiferromagnetic binary
compound with laye... | 2103.02818v1 |
2021-03-07 | Theoretical Study of Extrinsic Spin-current Generation in Ferromagnets Induced by Anisotropic Spin-flip Scattering | The spin Hall effect (SHE) and the magnetic spin Hall effect (MSHE) are
responsible for electrical spin current generation, which is a key concept of
modern spintronics. We theoretically investigated the spin conductivity induced
by spin-dependent s-d scattering in a ferromagnetic 3d alloy model by employing
microscopi... | 2103.04288v4 |
2021-03-07 | Training Data Set Refinement for the Machine Learning Potential of Li-Si Alloys via Structural Similarity Analysis | Machine learning potential enables molecular dynamics simulations of systems
beyond the capability of classical force fields. The traditional approach to
develop structural sets for training machine learning potential typically
generate a great number of redundant configurations, which will result in
unnecessary comput... | 2103.04347v2 |
2021-03-13 | Convection in a mushy-layer along a heated wall | Motivated by the mushy zones of sea ice, volcanoes, and icy moons of the
outer solar system, we perform a theoretical and numerical study of
boundary-layer convection along a vertical heated wall in a bounded ideal mushy
region. The mush is comprised of a porous and reactive binary alloy with a
mixture of saline liquid... | 2103.07613v1 |
2021-03-14 | A liquid metal encapsulation for analyzing porous nanomaterials by atom probe tomography | Analyzing porous (nano)materials by the atom probe tomography has been
notoriously difficult. The electrostatic pressure intensifies stress at voids
which results in premature failure of the specimen, and the electrostatic field
distribution near voids lead to aberrations that are difficult to predict. Here
we propose ... | 2103.07902v1 |
2021-03-15 | Doping-induced topological transition and enhancement of thermopower in the Dirac-semimetal system Cd$_{3-x}$Zn$_x$As$_2$ | Cd$_3$As$_2$ is one of the prototypical topological Dirac semimetals. Here,
we manipulate the band inversion responsible for the emergence of Dirac nodes
by alloying Cd$_3$As$_2$ with topologically trivial Zn$_3$As$_2$. We observe
the expected topological phase transition around a Zn concentration of $x\sim
1$ while th... | 2103.08111v1 |
2021-03-15 | Contribution of inter- and intraband transitions into electron-phonon coupling in metals | We recently developed an approach for calculation of the electron-phonon
(electron-ion in a more general case) coupling in materials based on
tight-binding molecular dynamics simulations. In the present work we utilize
this approach to study partial contributions of inter- and intraband electron
scattering events into ... | 2103.08185v1 |
2021-03-17 | Infrared study of the pressure-induced isostructural metallic transition in Mo$_{0:5}$W$_{0:5}$S$_{2}$ | Ternary compounds of Transition Metal Dichalcogenides are emerging as an
interesting class of crystals with tunable electronic properties, which make
them attractive for nano-electronic and optoelectronic applications. Among
them, Mo$_x$W$_{1-x}$S$_2$ is one of the most studied alloys, due to the
well-known, remarkable... | 2103.09517v1 |
2021-03-17 | Quantum criticality in Ce$_{1-x}$Sm$_x$CoIn$_5$ | Motivated by the possibility of observing the co-existence between magnetism
and unconventional superconductivity in heavy-fermion Ce$_{1-x}$Sm$_x$CoIn$_5$
alloys, we studied how the samarium substitution on the cerium site affects the
magnetic field-tuned-quantum criticality of stoicheometric CeCoIn$_5$ by
performing ... | 2103.09852v1 |
2021-03-19 | Analytical solutions of the one-dimensional Schrödinger equation with position-dependent mass | The study of the Schr\"{o}dinger equation with the position-dependent
effective mass has attracted a lot of attention, due to its applications in
many fields of physics, including the properties of the semiconductors,
semiconductor heterostructures, graded alloys, quantum liquids, Helium-3
clusters, quantum wells, wire... | 2103.10721v1 |
2021-03-19 | Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory | The thermodynamic properties of Bi-Sn were studied at 600 and 900K using a
quasi-lattice theory. After successful fitting of Gibbs free energies of mixing
and thermodynamic activities, the fitting parameters were used to investigate
the enthalpy of mixing, the entropy of mixing, concentration fluctuations,
Warren-Cowle... | 2103.11033v2 |
2021-03-22 | Capacitor Type Thin-Film Heat Flow Switching Device | We developed a capacitor type heat flow switching device, in which electron
thermal conductivity of the electrodes is actively controlled through the
carrier concentration varied by an applied bias voltage. The devices consist of
an amorphous p-type Si-Ge-Au alloy layer, an amorphous SiO$_2$ as the
dielectric layer, an... | 2103.11573v1 |
2021-03-23 | Thermodynamics for Nonlinearity in Canonical Ensemble | For classical discrete systems under constant composition, typically referred
to as substitutional alloys, we propose basic frameworks that provide
thermodynamic treatment of nonlinearity in canonical ensemble, i.e., nonlinear
correspondence between a set of many-body interaction and equilibrium
configuration through c... | 2103.12414v11 |
2021-03-30 | Thermal annealing enhancement of Josephson critical currents in ferromagnetic CoFeB | The electrical and structural properties of Co40Fe40B20 (CoFeB) alloy are
tunable with thermal annealing. This is key in the optimization of CoFeB-based
spintronic devices, where the advantageously low magnetic coercivity, high spin
polarization, and controllable magnetocrystalline anisotropy are utilised. So
far, ther... | 2103.16136v1 |
2021-03-30 | Demonstration of the effect of stirring on nucleation from experiments on the International Space Station using the ISS-EML facility | The effect of fluid flow on crystal nucleation in supercooled liquids is not
well understood. The variable density and temperature gradients in the liquid
make it difficult to study this under terrestrial gravity conditions.
Nucleation experiments were therefore made in a microgravity environment using
the Electromagne... | 2103.16439v1 |
2022-02-07 | Modeling of V graded In(x)Ga(1-x)N solar cells: comparison of strained and relaxed features | The optical properties of V graded InGaN solar cells are studied. Graded
InGaN well structures with the indium composition increasing then decreasing in
a V shaped pattern have been designed. Through polarization doping, this
naturally creates alternating p-type and n-type regions. Separate structures
are designed by v... | 2202.03510v1 |
2022-02-08 | Topological Control of Liquid-Metal-Dealloyed Structures | The past few years have witnessed the rapid development of liquid metal
dealloying to fabricate nano-/meso-scale porous and composite structures with
ultra-high interfacial area for diverse materials applications. However, this
method currently has two important limitations. First, it produces bicontinuous
structures w... | 2202.04025v1 |
2022-02-09 | Broadband wavelength-selective isotype heterojunction n+-ZnO/n-Si photodetector with variable polarity | An isotype heterojunction n+-ZnO/n-Si photodetector is developed,
demonstrating wavelength-selective or broadband operation, depending on the
applied bias voltage. Additionally, at self-powered (zero bias) operation, it
distinguishes between UV, visible, and near IR (NIR) photons by polarity
control of the photocurrent... | 2202.04734v1 |
2022-02-13 | Kinetic Monte Carlo modelling of Helium Bubble Nucleation onto Oxides in the Fe-Ti-Y-O System | A Kinetic Monte Carlo (KMC) model was created to simulate the insertion of
transmutation He atoms into nanostructured ferritic alloys (NFAs) under neutron
irradiation. Interstitial He atoms migrate through the NFA until becoming
trapped in bubbles of other He atoms and vacancies created from irradiation.
The Y-Ti-O nan... | 2202.06189v1 |
2022-02-03 | Highly efficient water purification by WO3-based homo/heterojunction photocatalyst under visible light | Bandgap engineering has attracted increasing interest in the field of
semiconductive materials with specific electrical and optical characteristics
for various applications, such as solar energy harvesting, energy-related
applications, and photocatalysts. Here, we propose a novel and facile method to
obtain a combinati... | 2202.06747v1 |
2022-02-17 | Tracking the Mn diffusion in the carbon-supported nanoparticles through the collaborative analysis of atom probe and evaporation simulation | Carbon-supported nanoparticles have been used widely as efficient catalysts
due to their enhanced surface-to-volume ratio. To investigate their
structure-property relationships, acquiring 3D elemental distribution is highly
required. Here, the carbon-supported Pt, PtMn alloy, and ordered Pt3Mn
nanoparticles are synthes... | 2202.08501v1 |
2022-02-18 | Structural study and evaluation of thermoelectric properties of single-phase isocubanite (CuFe2S3) synthesized via an ultra-fast efficient microwave radiation technique | The current state-of-the-art thermoelectric materials are generally composed
of expensive, scarce, and toxic elements. In this respect, copper-based sulfide
compounds have emerged as viable alternatives. Herein, we report for the first
time the successful synthesis of single-phase cubic isocubanite CuFe2S3 using
mechan... | 2202.09273v1 |
2022-02-18 | Atomic-scale identification of the active sites of nanocatalysts | Alloy nanocatalysts have found broad applications ranging from fuel cells to
catalytic converters and hydrogenation reactions. Despite extensive studies,
identifying the active sites of nanocatalysts remains a major challenge due to
the heterogeneity of the local atomic environment. Here, we advance atomic
electron tom... | 2202.09460v1 |
2022-02-22 | What controls the Poisson's ratio of highly incompressible metallic glasses? | The manner in which metallic glasses fail under external loading is known to
correlate well with those glasses' Poisson's ratio $\nu$: low-$\nu$
(compressible) glasses typically feature brittle failure patterns with scarce
plastic deformation, while high-$\nu$ (incompressible) glasses typically fail
in a ductile manner... | 2202.10993v1 |
2022-02-23 | Three Dimensional Activity Volcano Plot under External Electric Field | An external electric field (EEF) can impact a broad range of catalytic
processes beyond redox systems. Computational design of catalysts under EEFs
targeting specific operation conditions essentially requires accurate
predictions of the response of a complex physicochemical system to collective
parameters such as EEF s... | 2202.11281v1 |
2022-02-25 | Inter-quintuple layer coupling and topological phase transitions in the chalcogenide topological insulators | Driving quantum phase transitions in the 3D topological insulators offers
pathways to tuning the topological states and their properties. We use
DFT-based calculations to systematically investigate topological phase
transitions in Bi$_2$Se$_3$, Sb$_2$Se$_3$, Bi$_2$Te$_3$ and Sb$_2$Te$_3$ by
varying the $c/a$ ratio of l... | 2202.12867v1 |
2022-02-28 | Defect detection and segmentation in X-Ray images of magnesium alloy castings using the Detectron2 framework | New production techniques have emerged that have made it possible to produce
metal parts with more complex shapes, making the quality control process more
difficult. This implies that the visual and superficial analysis has become
even more inefficient. On top of that, it is also not possible to detect
internal defects... | 2202.13945v1 |
2022-03-04 | Defect-based characterization of the fatigue behavior of additively manufactured titanium aluminides | The additively manufactured titanium aluminide alloy TNM-B1 was characterized
microstructurally and mechanically in the as-built and hot isostatically
pressed (HIP) condition. Tensile and constant amplitude tests were performed at
room temperature and 800 {\deg}C. Using fractographic SEM images, the
fracture-inducing d... | 2203.02260v1 |
2022-03-09 | Exchange spin waves in thin films with gradient composition | We report investigation of ferromagnetic resonance phenomenon in
ferromagnetic thin films with essentially non-uniform composition. Epitaxial
Pd-Fe thin film with linear distribution of Fe content across the thickness is
used as the model material. Anomalous perpendicular standing spin waves are
observed and quantified... | 2203.05014v1 |
2022-03-14 | A Unified Theory of Free Energy Functionals and Applications to Diffusion | Free energy functionals of Ginzburg-Landau type lie at the heart of a broad
class of continuum dynamical models, such as the Cahn-Hilliard and
Swift-Hohenberg equations. Despite the wide use of such models, the assumptions
embodied in the free energy functionals are frequently either poorly justified
or lead to physica... | 2203.06813v1 |
2022-03-14 | Interaction of Vertical Convection with an Electromagnetically Forced Flow | Heat and momentum transfer of low-Prandtl-number fluid ($Pr=0.029$) in a
closed rectangular cavity ($100\times60\times10$ mm$^3$) heated at one side and
cooled at the opposite side are analyzed. The electromagnetic forces into the
liquid metal are generated by the travelling magnetic field inductor and
directed towards... | 2203.08610v1 |
2022-03-17 | Entangling Solid Solutions: Machine Learning of Tensor Networks for Materials Property Prediction | Progress in the application of machine learning techniques to the prediction
of solid-state and molecular materials properties has been greatly facilitated
by the development state-of-the-art feature representations and novel deep
learning architectures. A large class of atomic structure representations based
on expans... | 2203.09613v1 |
2022-03-23 | Seebeck-driven transverse thermoelectric generation in on-chip devices | An unconventional approach to enhance the transverse thermopower by combining
magnetic and thermoelectric materials, namely the Seebeck-driven transverse
thermoelectric generation (STTG), has been proposed and demonstrated recently.
Here, we improve on the previously used sample structure and achieve large
transverse t... | 2203.12172v2 |
2022-03-25 | Vibrational entropy of crystalline solids from covariance of atomic displacements | The vibrational entropy of a solid at finite temperature is investigated from
the perspective of information theory. Ab initio molecular dynamics (AIMD)
simulations generate ensembles of atomic configurations at finite temperature
from which we obtain the $N$-body distribution of atomic displacements,
$\rho_N$. We calc... | 2203.13869v1 |
2016-03-02 | Energy filtering enhancement of thermoelectric performance of nanocrystalline Cr-Si composites | We report on thermoelectric properties of nanocrystalline Cr$_{\rm
1-x}$Si$_{\rm x}$ composite films. As-deposited amorphous films were
transformed into a nanocrystalline state with average grain size of 10--20~nm
by annealing during in-situ thermopower and electrical resistivity
measurements. The partially crystallize... | 1603.00626v4 |
2016-03-09 | Novel chemistry of lithium oxides and superconducting low-pressure LiO4 | We study the stability of Li-O compounds as a function of pressure, with Li
ion battery applications and fundamental chemical interest in mind. Using the
ab initio evolutionary algorithm, we predict stability of novel compounds LiO4,
Li5O3 and Li6O under pressure. LiO4, formed at the pressure of just 6 GPa, can
be seen... | 1603.02880v1 |
2016-03-10 | Observation of low frequency spin dynamics in INVAR Fe$_{65}$Ni$_{35}$ | We present ferromagnetic neutron spin echo measurements and muon spin
relaxation ($\mu$SR) measurements of the spin dynamics in the ordered phase of
the metallic alloy INVAR Fe$_{65}$Ni$_{35}$. Both techniques display evidence
of slow spin dynamics in the ordered phase which could be associated with the
INVAR effect. Z... | 1603.03334v2 |
2016-03-14 | Crystalline spin-orbit interaction and the Zeeman splitting in Pb$_{1-x}$Sn$_x$Te | The ratio of the Zeeman splitting to the cyclotron energy ($M=\Delta E_Z /
\hbar \omega_c$), which characterizes the relative strength of the spin-orbit
interaction in crystals, is examined for the narrow gap IV-VI semiconductors
PbTe, SnTe, and their alloy Pb$_{1-x}$Sn$_x$Te on the basis of the multiband
$k\cdot p$ th... | 1603.04138v1 |
2016-03-14 | Probabilistic Estimates of the Maximum Norm of Random Neumann Fourier Series | We study the maximum norm behavior of $L^2$-normalized random Fourier cosine
series with a prescribed large wave number. Precise bounds of this type are an
important technical tool in estimates for spinodal decomposition, the
celebrated phase separation phenomenon in metal alloys. We derive rigorous
asymptotic results ... | 1603.04300v1 |
2016-03-16 | Single Crystal Growth of the New Pressure-induced-superconductor CrAs via Chemical Vapor Transport | Mono-arsenide CrAs, endures a helical anti-ferromagnetic order transition at~
265 K under ambient pressure. Recently, pressure-induced-superconductivity was
discovered vicinity to the helical anti-ferromagnetic order in CrAs[Wei Wu et
al., Nature Communications 5, 5508 (2014).]. However, the size of crystal grown
via t... | 1603.04973v1 |
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