publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
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2019-01-14 | Tight-binding calculations of SiGe alloy nanocrystals in SiO2 matrix | In the empirical tight-binding approach we study the electronic states in
spherical SiGe nanocrystals embedded in SiO2 matrix. The energy and valley
structure is obtained as a function of Ge composition and nanocrystal size. The
calculations show that the mixing of hot electrons in the nanocrystal with
electrons in wid... | 1901.04271v1 |
2019-03-31 | Application of Cluster Variation and Path Probability Methods to the Tetragonal-Cubic Phase Transition in ZrO2 | Cluster variation method (CVM) and path probability method (PPM) have
generally been employed to study replacive phase transitions in alloy systems.
Recently, displacive phase transitions have been explored within the realm of
replacive phase transition in the CVM theoretical framework by viewing
displaced atoms as dif... | 1904.00407v1 |
2019-04-01 | Property-aimed embedding: a machine learning framework for material discovery | Proposing new materials by atom substitution based on periodic table
similarity is a conventional strategy of searching for materials with desired
property. We introduce a machine learning frame work that promotes this
paradigm to be property-specific and quantitative. It is of peculiar usefulness
in situations where a... | 1904.08750v1 |
2019-07-22 | Material development towards a solid 100 kW electron-gamma converter for TRIUMF-ARIEL | A series of irradiation tests have been performed at TRIUMF to investigate
different material pairings to act as high-power electron-to-gamma converter
for the ARIEL Electron Target East (AETE). The bulk of the converter body will
be made out of an aluminum alloy with a sub-millimeter high-Z metal layer
bonded to the s... | 1907.09363v1 |
2019-07-29 | Relativistic stable processes in quasi-ballistic heat conduction in thin film semiconductors | In this article, we show how relativistic alpha stable processes can be used
to explain quasi-ballistic heat conduction in semiconductors. This is a method
that can fit experimental results of ultrafast laser heating in alloys. It also
provides a connection to a rich literature on Feynman-Kac formalism and random
proce... | 1907.12676v1 |
2019-10-01 | Superconductivity in Nb5Ir3-xPtxO | We have investigated the superconducting critical temperature Tc of solid
solution Nb5Ir3-xPtxO with the Ti5Ga4-type structure. The both end-members of
Nb5Ir3O and Nb5Pt3O are reported to be superconductors with Tc of 10.5 K and
3.8 K, respectively. Particularly Nb5Ir3O is considered as a two-gap
superconductor. The en... | 1910.00686v1 |
2019-10-25 | Anisotropic exchange in GdGa | In this work we discuss the non-collinear ground-state reported for GdGa on
the basis of a model Hamiltonian considering anisotropic exchange interactions.
We show that a competition between intra and inter-sublattice exchange
interactions can lead to a canted structure, which competes with a collinear
(ferro or antife... | 1910.11833v1 |
2012-09-27 | Vertex corrections to the mean-field electrical conductivity in strongly disordered electron systems | Mean-field theory of non-interacting disordered electron systems is widely
and successfully used to describe equilibrium properties of alloys in the whole
range of disorder strengths. It, however, fails to take into account effects of
quantum coherence and localizing back-scattering effects when applied to
transport ph... | 1209.6128v1 |
2014-06-04 | Multiaxial Fatigue Behaviour of A356-T6 | Aluminum alloy A356-T6 was subjected to fully reversed cyclic loading under
tension, torsion and combined loading. Results indicate that endurance limits
are governed by maximum principal stress. Fractography demonstrates long shear
mode III propagation with multiple initiation sites under torsion. Under other
loadings... | 1406.1204v1 |
2018-02-28 | High-entropy ceramic thin films; A case study on transition metal diborides | High-entropy materials often outperform their lower-entropy relatives in
various aspects, such as thermal stability and fracture toughness. While there
are extensive research activities in the field of high-entropy alloys,
comparably little is performed for high-entropy ceramics, and especially for
high-entropy diborid... | 1802.10260v1 |
2018-12-06 | Identity Ordering and Metastable Clusters in Fluids with Random Interactions | We use Langevin dynamics simulations to study dense two-dimensional systems
of particles where all binary interactions are different (AID) in the sense
that each interaction parameter is characterized by a randomly chosen number.
We compare two systems that differ by the probability distributions from which
the interac... | 1812.02620v1 |
2018-12-13 | Mechanical properties of electrodeposited amorphous/crystalline multilayer structures in the Fe-P system | Amorphous/crystalline multilayer structures of Fe-P alloys were deposited
electrochemically using the single bath technique. Hall-Petch behavior of
microhardness with respect to sublayer thickness was observed down to a
sublayer thickness of 15 nm. For thinner sublayers, a hardness plateau was
obtained. The transition ... | 1812.05404v1 |
2019-02-13 | Advances in the optimization of silicon-based thermoelectrics: a theory perspective | Thermoelectric devices convert temperature gradients into electrical power
and vice versa, thus enabling energy scavenging from waste heat, sensing and
cooling. Yet, many of these attractive applications are hindered by the limited
efficiency of thermoelectric materials, especially in the low temperature
regime. This r... | 1902.04695v1 |
2019-06-04 | Standard-Based EBSD: Fingerprinting of Order and Orientation in Materials | Orientation determination does not necessarily require complete knowledge of
the local atomic arrangement in a material. We present a method for
microstructural phase discrimination and orientation analysis of phases for
which there is only limited information available. In this method, experimental
Kikuchi diffraction... | 1906.01717v1 |
2020-04-09 | Surface Crystallization of Monoatomic Pd Metallic Glasses | Crystallization from an amorphous atomic structure is usually seen as a
spontaneous process in pursuit of a lower energy state, but for alloy systems
it is often hard to elucidate because of the intrinsic structural and
compositional complexity. Here, by means of electron beam irradiation, we found
surface-limited, and... | 2004.04316v1 |
2020-08-05 | Impact of Scattering on Phonon Behavior of Alloys | The lattice dynamics of Cu3Au, Ni70Pt30, Pd90Fe10, and Pd96Fe04 intermetallic
is studied using the DFT calculations. We calculated the phonon dispersions and
phonon densities of states along two high symmetry paths of the Brillouin zone
by Weighted Dynamical Matrix (WDM) approach. We also compared the results with
the ... | 2008.02652v3 |
2020-08-21 | Multifunctional properties of composition graded Al wires | The potentiality of composition graded AlMgSi wires for optimized combination
of electrical conductivity and torsion strength has been investigated.
Composition graded wires were obtained by co-drawing commercially pure Al with
an AlMgSi alloy followed by diffusion annealing. Diffusion gradients and local
hardening res... | 2008.09431v1 |
2021-03-12 | Structural defects responsible for strain glassy transition in Ni$_{50+x}$Ti$_{50-x}$ | The strain glassy phase is produced by doping a small percentage of impurity
in a martensitic alloy. Its ground state is conceived to consist of martensitic
nano domains spatially separated from each other by a defect phase. The present
study, by probing the local structure around the Ni and Ti in martensitic and
strai... | 2103.07103v1 |
2022-03-03 | Restructuring in bimetallic core-shell nanoparticles: Real time observation | The formation process of core-shell bimetallic nanoparticles synthesized by
sputtering onto a substrate is observed in real time using an originally
developed acoustic technique. The technique enables us to evaluate the
structural change of nanoparticles at room temperature without contacting the
nanoparticles or subst... | 2203.01512v1 |
2016-12-12 | Effect of secondary electron emission on subnanosecond breakdown in high-voltage pulse discharge | A subnanosecond breakdown in high-voltage pulse discharge is studied in
experiment and in kinetic simulations for mid-high pressure in helium. It is
shown that the characteristic time of the current growth can be controlled by
the secondary electron emission. We test the influence of secondary electron
yield on plasma ... | 1612.03829v1 |
2016-12-16 | Typical-medium, multiple-scattering theory for disordered systems with Anderson localization | The typical medium dynamical cluster approximation (TMDCA) is reformulated in
the language of multiple scattering theory to make possible first principles
calculations of the electronic structure of substitutionally disordered alloys
including the effect of Anderson localization. The TMDCA allows for a
systematic inclu... | 1612.05611v1 |
2017-02-08 | Aging effects of dodecagonal quasicrystal formed in Mn-Cr-Ni-Si alloys | The formation of Mn-Cr-Ni-Si dodecagonal quasicrystal has been studied at 600
and 700 C. The growth process of the quasicrystal from as-cast beta-Mn phase
was explained by Johnson-Mehl-Avrami equation. In order to evaluate structural
quality of the quasicrystal, distortion in the diffraction pattern observed
along the ... | 1702.02266v1 |
2017-02-08 | Temperature-dependent phonon spectra of magnetic random solid solutions | A first-principles-based method for computing phonons of magnetic random
solid solutions including thermal magnetic fluctuations is developed. The
method takes fluctuations of force constants (FCs) due to magnetic excitations
as well as due to chemical disorder into account. The developed approach
correctly predicts th... | 1702.02389v1 |
2017-06-27 | Seebeck Effect in Nanomagnets | We present a theory of the Seebeck effect in nanomagnets with dimensions
smaller than the spin diffusion length, showing that the spin accumulation
generated by a temperature gradient strongly affects the thermopower. We also
identify a correction arising from the transverse temperature gradient induced
by the anomalou... | 1706.08753v2 |
2017-10-03 | Liquid metals: early contributions and some recent developments | We illustrate in this contribution the progress in the theoretical study of
liquid metals made in the last decades, starting from the example of liquid
gallium and the early work in Jean-Pierre Badiali's group. This was based on
the combination of the perturbation theory with pseudo-potentials for the
electrons and the... | 1710.01092v1 |
2017-10-25 | Ordered C vacancies in titanium carbides: a correlation between crystal structure and the effects on oxidation behavior at elevated temperature | It has been widely accepted that the introduction of titanium carbides into
titanium-based alloys can significantly enhance the oxidation resistance due to
their superior physicochemical stability at elevated temperatures. The present
study reported for the first time that the ordered C vacancies within titanium
carbid... | 1710.09311v1 |
2018-04-10 | Amorphous complexions enable a new region of high temperature stability in nanocrystalline Ni-W | Solute segregation is used to limit grain growth in nanocrystalline metals,
but this stabilization often breaks down at high temperatures. Amorphous
intergranular films can form in certain alloys at sufficiently high
temperatures, providing a possible alternative route to lower grain boundary
energy and therefore limit... | 1804.03291v2 |
2018-04-12 | Dislocation-assisted linear complexion formation driven by segregation | Atomistic simulations are used to study linear complexion formation at
dislocations in a body-centered cubic Fe-Ni alloy. Driven by Ni segregation,
precipitation of the metastable B2-FeNi and stable L10-FeNi phases occurs along
the compression side of edge dislocations. If the Ni segregation is not intense
enough to en... | 1804.04302v2 |
2018-04-17 | Composition dependence of radiation induced patterns in non miscible alloys | We present a theoretical approach exhaustively predicting the variety of
steady-state shapes emerging under irradiation in thermodynamically unstable
binary mixtures. We show that stripes or honeycomb structures are controlled
not only by the two classical irradiation parameters: the irradiation flux and
the temperatur... | 1804.06222v1 |
2019-03-08 | Ti surface modification for biomedical applications | Micro Arc Oxidation (MAO) is an electrochemical approach for the surface
treatment usually applied on so called valve metals such as Al, Mg and Ti. MAO
is usually carried out an aqueous electrolyte, which involves a bath cooling
and leads to the creation of surface contained components originated in the
electrolyte. In... | 1903.03507v1 |
2019-03-12 | Vacuum balloon -- a 350-year-old dream | The centuries-old idea of a lighter-than-air vacuum balloon has not
materialized yet as such structure needs to be both light enough to float in
the air and strong enough to withstand atmospheric pressure. We propose a
design of a rigid spherical sandwich shell and demonstrate that it can satisfy
these stringent condit... | 1903.05171v3 |
2019-05-06 | Computation of topological phase diagram of disordered Pb$_{1-x}$Sn$_{x}$Te using the kernel polynomial method | We present an algorithm to determine topological invariants of inhomogeneous
systems, such as alloys, disordered crystals, or amorphous systems. Based on
the kernel polynomial method, our algorithm allows us to study samples with
more than $10^7$ degrees of freedom. Our method enables the study of large
complex compoun... | 1905.02215v2 |
2019-09-24 | 3D aspects of materials design for metals and alloys | Nowadays, most structural integrity concepts rely on simplified isotropic
ma-terial data that are used within continuum mechanics modeling approaches. In
contrast, modern casting and forming processes yield complex microstruc-tures
coming along with pronounced gradients in the material's properties in various
length sc... | 1909.13797v1 |
2019-12-05 | Micromagnetic Modeling of the Magnetization Behavior of NiMnGa FMSMAs | The model calculations of the magnetization curves for the internally twinned
NiMnGa ferromagnetic shape memory alloy are performed at the different volume
fractions of twin variants. The method is based on the direct minimization of
our new micromagnetic free energy model of FMSMAs taking into account both the
magneti... | 1912.02495v1 |
2020-02-08 | Atomic diffusion in alpha-iron across the Curie point: an effcient and transferable ab-initio-based modelling approach | An accurate prediction of atomic diffusion in Fe alloys is challenging due to
thermal magnetic excitations and magnetic transitions. We propose an effcient
approach to address these properties via Monte Carlo simulation, using
ab-initio based effective interaction models. The temperature evolution of
self- and Cu diffu... | 2002.03126v2 |
2020-03-09 | Energy scaling laws for geometrically linear elasticity models for microstructures in shape memory alloys | We consider a singularly-perturbed two-well problem in the context of planar
geometrically linear elasticity to model a rectangular martensitic nucleus in
an austenitic matrix. We derive the scaling regimes for the minimal energy in
terms of the problem parameters, which represent the {shape} of the nucleus,
the quotie... | 2003.04095v1 |
2020-06-20 | Can an amorphous crystallize into a high entropy alloy? | On the premise that amorphous-HEA composites could demonstrate high toughness
and resistance to embrittlement akin to the phase separating glassy-solid
solution composites, we develop a thermodynamics based approach to identify
chemical compositions capable of undergoing the amorphous to HEA
transformation. We introduc... | 2006.11579v1 |
2020-05-15 | Hybrid acousto-electromagnetic metamaterial superconductors | Recent theoretical and experimental studies demonstrated that an
electromagnetic metamaterial approach is capable of drastically increasing the
critical temperature Tc of composite metamaterial superconductors. This
progress was achieved by engineering the frequency-dependent dielectric
response function of the metamat... | 2006.13671v1 |
2020-07-06 | Interface evolution in phase transformation ruled by nucleation and growth | An analytical model for the evolution of the boundary of the new phase in
transformations ruled by nucleation and growth is presented. Both homogeneous
and heterogeneous nucleation have been considered: The former includes
transformations in 2D and 3D space and the latter nucleation and growth on flat
solid substrate. ... | 2007.02700v1 |
2020-07-22 | First principles investigation on anomalous lattice shrinkage of W alloyed rock salt GeTe | According to Vegard's law, larger radius atoms substitute for smaller atoms
in a solid solution would enlarge the lattice parameters. However, by
first-principles calculations, we have observed unusual lattice shrinkage when
W replaces Ge in rock salt GeTe. We attribute this anomalous contract to the
larger electronega... | 2007.11251v1 |
2020-10-21 | Evidence for direct and indirect gap in FeSi from electron tunneling spectroscopy | We report electron tunneling spectroscopy studies on single crystalline FeSi
sample performed for the case of homogeneous tunnel junction contacts and for
the case of counter electrodes made from Pt-Rh alloy. Our results reveal that
while the tunneling spectroscopy in the configuration with Pt-Rh tip is
preferably sens... | 2010.10838v1 |
2020-11-27 | Low-temperature phase transitions in some quaternary solid solutions of IV-VI semiconductors | Samples of PbS$_x$Se$_y$Te$_{1-x-y}$, Pb$_{1-x}$Sn$_x$Te$_{1-y}$Se$_y$, and
Pb$_{1-x}$Sn$_x$Te$_{1-y}$S$_y$ quaternary solid solutions were investigated in
the 4--200~K temperature range using electrical and X-ray methods. The regions
where low-temperature phase transitions occur were established. It was shown
that pha... | 2011.13992v1 |
2020-12-01 | Study of involution domain based interfaces in Ni-Ti-Cu Shape Memory Alloy | An algorithm was made to study the lattice correspondence involved in phase
transformation from cubic B2 to monoclinic B19'. The method is based on
studying the orientation matrices generated from EBSD data. Starting from the
very fundamental, coordinate transformation matrices as well as the vector
transformation matr... | 2012.00373v2 |
2020-12-07 | On the characterization of butterfly and multi-loop hysteresis behavior | While it is widely used to represent hysteresis phenomena with
unidirectional-oriented loops, we study in this paper the use of Preisach
operator for describing hysteresis behavior with multidirectional-oriented
loops. This complex hysteresis behavior is commonly found in advanced
materials, such as, shape-memory alloy... | 2012.03605v1 |
2020-12-31 | Friedel oscillations and helium bubble ordering in molybdenum | Helium ions implanted into metals can evolve into ordered bubbles isomorphic
to the host lattice. Long-range elastic interaction is generally believed to
drive the formation of bubble superlattice, but little is known about the
thermodynamics at the very initial stage. Our first-principles calculations
demonstrate that... | 2012.15402v1 |
2021-01-25 | A solution to the permalloy problem | We propose a solution to the longstanding permalloy problem$-$why the
particular composition of permalloy, Fe$_{21.5}$Ni$_{78.5}$, achieves a
dramatic drop in hysteresis, while its material constants show no obvious
signal of this behavior. We use our recently developed coercivity tool to show
that a delicate balance b... | 2101.09857v1 |
2021-02-22 | A review of modelling in ferrimagnetic spintronics | In this review we introduce computer modelling and simulation techniques
which are used for ferrimagnetic materials. We focus on models where thermal
effects are accounted for, atomistic spin dynamics and finite temperature
macrospin approaches. We survey the literature of two of the most commonly
modelled ferrimagnets... | 2102.11004v1 |
2021-03-24 | An Overview of Planar Flow Casting of Thin Metallic Glasses and its Relation to Slot Coating of Liquid Films | Planar flow casting (PFC) is a method that can be used to make thin, long,
and wide metallic alloy foils by extruding molten liquid through a thin and
wide nozzle and immediately quenching on a moving roller. The quenching rates
are high enough that amorphous metallic glasses may be formed which have many
desirable pro... | 2104.09251v1 |
2021-05-10 | High-pressure synthesis of boron-rich chalcogenides B12S and B12Se | Two boron-rich chalcogenides B12S and B12Se isostructural to
{\alpha}-rhombohedral boron were synthesized by chemical reaction of the
elements at high-pressure - high-temperature conditions. The crystal structures
and stoichiometries of both compounds were confirmed by Rietveld refinement and
elemental analysis. The ex... | 2105.04450v1 |
2021-05-23 | Ab initio investigation of impurity ferromagnetism in the Pd1-xFex alloys: concentration and position dependence | We present the ab initio results of the structural and magnetic properties of
the Pd host matrix implanted with Fe solute atoms at various concentrations. By
means of density functional theory we confirm that iron impurities are able to
initialize significant magnetization of the Pd atoms, when the impurity
consentatio... | 2105.10918v1 |
2021-05-25 | Investigation by STEM-EELS of helium density in nanobubbles formed in aged palladium tritides | 3He nanobubbles created by radioactive decay of tritium in palladium tritide
are investigated after several years of aging. Scanning Transmission Electron
Microscopy Electron Energy-Loss Spectroscopy (STEM-EELS) has been used to
measure helium density from the helium K-edge around 23 eV. Helium densities
were found bet... | 2105.11893v1 |
2021-06-17 | Plasticity of an extra-strong nanocrystalline stainless steel controlled by the "dislocation-segregation'' interaction | We study three structurally different states of nanocrystalline 316 steel and
show that the state, where boundaries containing excess concentration of
alloying elements are combined with mobile dislocations in grain interiors,
allows maintaining extraordinarily high strength and remarkably enhanced
plasticity. Underlyi... | 2106.09321v1 |
2021-08-16 | Micro-structural characteristics and indentation behavior of Ce-Al-Ga alloys | The first report of phase separation in metallic glass has attracted
significant attention due to their unique micro-structural variations of
amorphous phases at different domain size. In the continuation of this the view
is to understanding the genesis of phase separation in Ce based metallic glass.
In this paper, we ... | 2108.06906v1 |
2021-09-08 | A hard open X-band RF accelerating structure made by two halves | High-gradient linacs of next generation require novel accelerating structures
which are compact, robust and cost-effective. Dedicated research and
development have been launched in the linear-collider community. This paper
focuses on the technological developments directed to show the viability of
novel welding techniq... | 2109.03954v1 |
2021-09-28 | Machine learning predictions of superalloy microstructure | Gaussian process regression machine learning with a physically-informed
kernel is used to model the phase compositions of nickel-base superalloys. The
model delivers good predictions for laboratory and commercial superalloys, with
$R^2>0.8$ for all but two components of each of the $\gamma$ and $\gamma'$
phases, and $R... | 2109.13762v1 |
2021-09-28 | A robust and efficient line search for self-consistent field iterations | We propose a novel adaptive damping algorithm for the self-consistent field
(SCF) iterations of Kohn-Sham density-functional theory, using a backtracking
line search to automatically adjust the damping in each SCF step. This line
search is based on a theoretically sound, accurate and inexpensive model for
the energy as... | 2109.14018v3 |
2021-11-12 | Micromagnetic modeling of magnetization distribution caused by internal twin microstructure of NiMnGa ferromagnetic shape memory alloys | In our present publication we will continue studying the effects of the
magnetostatic energy on the magnetization behavior of FMSMAs recently started
in some our publications. Our method is based on the direct minimization of our
new micromagnetic free energy model of FMSMAs taking into account both the
magnetic anisot... | 2111.06605v1 |
2021-12-03 | Mass transport computations via correlation splitting and a law of total diffusion | Directly computing mass transport coefficients in stochastic models requires
integrating over time the equilibrium correlations between atomic
displacements. Here, we show how to accelerate the computations via
\green{correlation splitting and conditioning, which statistically amounts to
estimating the mass transport c... | 2112.01978v1 |
2021-12-19 | Relaxation shortcuts through boundary coupling | When a hot system cools down faster than an equivalent cold one, it exhibits
the Mpemba Effect. This counterintuitive phenomenon was observed in several
systems including water, magnetic alloys and polymers. In most experiments the
system is coupled to the bath through its boundaries, but all theories so far
assumed bu... | 2112.10187v1 |
2022-01-17 | Perpendicularly Polarized Spin Hall Effects Induced by Spin-Dependent Scattering in Ferromagnetic Metals | Spin currents in ferromagnets afford diverse functionalities. We evaluate the
extrinsic spin Hall effects of magnetic impurity scattering in ferromagnetic
metals. We show that spin-dependent scattering can provide a high spin current
polarized perpendicularly to the magnetization direction and is a dominant
mechanism i... | 2201.06222v2 |
2022-01-18 | Uniaxial polarization analysis of bulk ferromagnets: Theory and first experimental Results | Based on Brown's static equations of micromagnetics, we compute the uniaxial
polarization of the scattered neutron beam of a bulk magnetic material. The
theoretical expressions are compared to experimental data on a soft magnetic
nanocrystalline alloy. The micromagnetic SANS theory provides a general
framework for pola... | 2201.06802v1 |
2022-04-14 | Cohesive zone modelling of hydrogen assisted fatigue crack growth: the role of trapping | We investigate the influence of microstructural traps in hydrogen-assisted
fatigue crack growth. To this end, a new formulation combining multi-trap
stress-assisted diffusion, mechanism-based strain gradient plasticity and a
hydrogen- and fatigue-dependent cohesive zone model is presented and
numerically implemented. T... | 2204.07079v1 |
2022-07-12 | Measurement of High Density Electrons Above a Helium Film on an Amorphous Metal Substrate | We have measured two-dimensional electron systems bound to a thin helium film
supported by a metallic substrate. We report on our measurement of electron
density obtained via a Kelvin probe technique. The underlying metallic
substrate is an amorphous metallic alloy (TaWSi), which can support large
uniform densities due... | 2207.05864v1 |
2022-07-25 | Experimental evaluation of a silicone oil as an oxidation inhibitor for magnesium alloy under contact sliding at elevated temperatures | This paper experimentally investigated the effects of silicone oil on the
tribological behaviour of AZ31B/86CrMoV7 contact pair under a pin-on-disk
configuration. A commercial silicone oil was used as an oxidation inhibiter for
the AZ31B at elevated temperatures to 300 oC. The wear mechanism of the contact
pair was exp... | 2207.11908v1 |
2022-12-13 | Machine learning superalloy microchemistry and creep strength from physical descriptors | We propose an element-agnostic set of descriptors to model superalloy
properties with Gaussian process regression. Furthermore, we develop a
correction method to deliver the best and most physical predictions for
microchemistry in multi-phase alloys. The models' performance in predictions is
confirmed for superalloy mi... | 2212.06755v1 |
2023-03-09 | Modeling metallic fatigue data using the Birnbaum--Saunders distribution | This work employs the Birnbaum--Saunders distribution to model the fatigue
life of metallic materials under cyclic loading and compares it with the normal
distribution. Fatigue-limit models are fitted to three datasets of unnotched
specimens of 75S-T6 aluminum alloys and carbon laminate with different loading
types. A ... | 2303.05040v3 |
2023-03-10 | Density of states for the Anderson model on nested fractals | We prove the existence and establish the Lifschitz singularity of the
integrated density of states for certain random Hamiltonians
$H^\omega=H_0+V^\omega$ on fractal spaces of infinite diameter. The kinetic
term $H_0$ is given by $\phi(-\mathcal L),$ where $\mathcal L$ is the Laplacian
on the fractal and $\phi$ is a co... | 2303.05980v1 |
2023-05-31 | Accelerating Optimal Elemental Configuration Search in Crystal using Ising Machine | This research demonstrates that Ising machines can effectively solve optimal
elemental configuration searches in crystals, with Au-Cu alloys serving as an
example. The energy function is derived using the cluster expansion method in
the form of a QUBO function, enabling efficient problem-solving via Ising
machines. We ... | 2305.19625v1 |
2023-08-16 | Solute Segregation in a Moving Grain Boundary: A Novel Phase-Field Approach | We present a novel phase-field approach for investigating solute segregation
in a moving grain boundary. In our model, the correct choice of various
parameters can control the solute-grain boundary interaction potential,
resulting in various segregation profiles that agree with Cahn solute drag
theory. Furthermore, we ... | 2308.08262v1 |
2023-09-07 | A Fully Coupled Multi-Physics Model to Simulate Phase Change Memory Operations in Ge-rich Ge$_2$Sb$_2$Te$_5$ Alloys | A self-consistent model for the simulation of Ge-rich Ge$_2$Sb$_2$Te$_5$
phase change memories is presented. Combining the multi-phase field model and a
phase-aware electro-thermal solver, it reproduces the multi-physics behavior of
the material. Simulations of memory operations are performed to demonstrate its
ability... | 2309.03768v1 |
2023-11-20 | First principles residual resistivity using locally self-consistent multiple scattering method | The locally self-consistent multiple scattering (LSMS) method can perform
efficient first-principles calculations of systems with large number of atoms.
In this work, we combine the Kubo-Greenwood equation with LSMS, enabling us to
calculate first-principles residual resistivity of large systems. This has been
implemen... | 2311.12134v1 |
2023-11-30 | Electronic and spectral properties of Ge1-xSnx quantum dots: an atomistic study | In this paper, we study theoretically the electron and spectral properties of
Ge1-xSnx systems, including alloys, cubic- and spherical quantum dots. The
single-particle electron and hole states are calculated within the sp3d5s*
tight-binding approach and used in further modeling of the optical properties.
We systematic... | 2311.18682v1 |
2024-01-11 | Quantifying the contributions to diffusion in complex materials | Using machine learning with a variational formula for diffusivity, we recast
diffusion as a sum of individual contributions to diffusion--called
"kinosons"--and compute their statistical distribution to model a complex
multicomponent alloy. Calculating kinosons is orders of magnitude more
efficient than computing whole... | 2401.06046v2 |
2024-01-30 | A comprehensive diagram to grow InAlN alloys by plasma-assisted molecular beam epitaxy | Indium incorporation and surface morphology of InAlN layers grown on
(0001)GaN by plasma-assisted molecular beam epitaxy were investigated as a
function of the impinging In flux and the substrate temperature in the
450-610$^{\circ}$C range. In incorporation was found to decrease with substrate
temperature due to therma... | 2401.17340v1 |
2024-02-05 | First principles evaluation of phase stability in the In-Sn binary system | The In-Sn binary alloy system exhibits several unusual features that
challenge crystallographic and thermodynamic expectations. We combine first
principles total energy calculation with simple thermodynamic modeling to
address two key points. First, we evaluate energies along the Bain path to
interpret the discontinuou... | 2402.03506v1 |
2004-10-01 | Mercury's Protoplanetary Mass | Major element fractionation among chondrites has been discussed for decades
as ratios relative to Si or Mg. Recently, by expressing ratios relative to Fe,
I discovered a new relationship admitting the possibility that ordinary
chondrite meteorites are derived from two components, a relatively oxidized and
undifferentia... | 0410009v1 |
1996-10-22 | Invertible and Non-invertible Alloy Ising Models | Physical properties of alloys are compared as computed from ``direct'' and
``inverse'' procedures. The direct procedure involves Monte Carlo simulations
of a set of local density approximation (LDA)-derived pair and multibody
interactions {\nu_f}, generating short-range order (SRO), ground states, order-
disorder trans... | 9610154v1 |
1997-12-30 | Onset of magnetism in B2 transition metals aluminides | Ab initio calculation results for the electronic structure of disordered bcc
Fe(x)Al(1-x) (0.4<x<0.75), Co(x)Al(1-x) and Ni(x)Al(1-x) (x=0.4; 0.5; 0.6)
alloys near the 1:1 stoichiometry, as well as of the ordered B2 (FeAl, CoAl,
NiAl) phases with point defects are presented. The calculations were performed
using the co... | 9712321v2 |
1998-01-19 | Short range order in a steady state of irradiated Cu-Pd alloys: Comparison with fluctuations at thermal equilibrium | The equilibrium short-range order (SRO) in Cu-Pd alloys is studied
theoretically. The evolution of the Fermi surface-related splitting of the
(110) diffuse intensity peak with changing temperature is examined. The results
are compared with experimental observations for electron-irradiated samples in
a steady state, for... | 9801184v1 |
1998-07-08 | Local order and magnetic field effects on the electronic properties of disordered binary alloys in the Quantum Site Percolation limit | Electronic properties of disordered binary alloys are studied via the
calculation of the average Density of States (DOS) in two and three dimensions.
We propose a new approximate scheme that allows for the inclusion of local
order effects in finite geometries and extrapolates the behavior of infinite
systems following ... | 9807125v1 |
1998-12-09 | Ferromagnetism and the temperature-dependent electronic structure in thin Hubbard films | The magnetic behavior of thin ferromagnetic itinerant-electron films is
investigated within the strongly correlated single-band Hubbard model. For its
approximate solution we apply a generalization of the modified alloy analogy
(MAA) to deal with the modifications due to the reduced translational symmetry.
The theory i... | 9812151v1 |
2000-02-10 | Surface induced disorder in body-centered cubic alloys | We present Monte Carlo simulations of surface induced disordering in a model
of a binary alloy on a bcc lattice which undergoes a first order bulk
transition from the ordered DO3 phase to the disordered A2 phase. The data are
analyzed in terms of an effective interface Hamiltonian for a system with
several order parame... | 0002161v1 |
2000-03-06 | Non-Fermi Liquid Behavior in U and Ce Alloys: Criticality, Disorder, Dissipation, and Griffiths-McCoy singularities | In this paper we provide the theoretical basis for the problem of
Griffiths-McCoy singularities close to the quantum critical point for magnetic
ordering in U and Ce intermetallics. We show that the competition between Kondo
effect and RKKY interaction can be expressed in Hamiltonian form and the
dilution effect due to... | 0003085v1 |
2000-04-19 | Modified BCS mechanism of Cooper pair formation in narrow energy bands of special symmetry II. Matthias rule reconsidered | In part I of this paper a modified BCS mechanism of Cooper pair formation of
electrons was proposed. This mechanism is connected with the existence of a
narrow, roughly half-filled "superconducting energy band" of given symmetry.
The special symmetry of the superconducting band was interpreted within a
nonadiabatic ext... | 0004324v1 |
2000-12-01 | Hydrogen induced nonmonotonic relaxation in binary mixtures similar to Pd-Er alloys as a transition process in nonequilibrium heterogeneous systems with spinodal decomposition | We have proposed a qualitative model for the structure of binary systems
similar to Pd-Er alloys, which explains their nonmonotonic relaxation after the
hydrogen saturation. It is based on the assumption that such a solid solution
involves two kind heterogeneities. The former are caused by spinodal
decomposition of the... | 0012012v1 |
2001-06-07 | A Novel 2D Folding Technique for Enhancing Fermi Surface Signatures in the Momentum Density: Application to Compton Scattering Data from an Al-3at%Li Disordered Alloy | We present a novel technique for enhancing Fermi surface (FS) signatures in
the 2D distribution obtained after the 3D momentum density in a crystal is
projected along a specific direction in momentum space. These results are
useful for investigating fermiology via high resolution Compton scattering and
positron annihil... | 0106139v1 |
2001-12-11 | Eutectic colony formation: A phase field study | Eutectic two-phase cells, also known as eutectic colonies, are commonly
observed during the solidification of ternary alloys when the composition is
close to a binary eutectic valley. In analogy with the solidification cells
formed in dilute binary alloys, colony formation is triggered by a
morphological instability of... | 0112194v1 |
2002-11-05 | Effect of biaxial strain and composition on vacancy mediated diffusion in random binary alloys: A first principles study of the SiGe system | We present the results of a systematic study using the density functional
theory (within the local density approximation) of the effects of biaxial
strain and composition on the self-diffusion of Si and Ge in SiGe alloys
diffusing by a vacancy mechanism. The biaxial strain dependence of the vacancy
formation energy was... | 0211072v1 |
2003-02-13 | First-principles study of (BiScO3){1-x}-(PbTiO3){x} piezoelectric alloys | We report a first-principles study of a class of (BiScO3)_{1-x}-(PbTiO3)_x
(BS-PT) alloys recently proposed by Eitel et al. as promising materials for
piezoelectric actuator applications. We show that (i) BS-PT displays very large
structural distortions and polarizations at the morphotropic phase boundary
(MPB) (we obt... | 0302277v2 |
2003-09-29 | Simulation of Cu-Mg metallic glass: Thermodynamics and Structure | We have obtained effective medium theory (EMT) interatomic potential
parameters suitable for studying Cu-Mg metallic glasses. We present
thermodynamic and structural results from simulations of such glasses over a
range of compositions. We have produced low-temperature configurations by
cooling from the melt at as slow... | 0309676v1 |
2004-02-04 | Nucleation of Al3Zr and Al3Sc in aluminum alloys: from kinetic Monte Carlo simulations to classical theory | Zr and Sc precipitate in aluminum alloys to form the compounds Al3Zr and
Al3Sc which for low supersaturations of the solid solution have the L12
structure. The aim of the present study is to model at an atomic scale this
kinetics of precipitation and to build a mesoscopic model based on classical
nucleation theory so a... | 0402137v1 |
2004-02-23 | A Biased Resistor Network Model for Electromigration Failure and Related Phenomena in Metallic Lines | Electromigration phenomena in metallic lines are studied by using a biased
resistor network model. The void formation induced by the electron wind is
simulated by a stochastic process of resistor breaking, while the growth of
mechanical stress inside the line is described by an antagonist process of
recovery of the bro... | 0402557v2 |
2004-03-26 | Exchange coupling and enhancement of Curie temperature of the intergranular amorphous region in nano-crystalline duplex-phase alloys system | We explored the magnetic behavior of a common two-phase nanomagnetic system
by Monte Carlo computer simulation of a modified Heisenberg model on a 3D
complex lattice with single- and cluster-spins. The effect of exchange coupling
between two component magnetic phases was studied on the enhancement in Curie
temperature ... | 0403659v2 |
2004-04-20 | Spin Susceptibility of Ga-Stabilized delta-Pu Probed by {69}^Ga NMR | Spin susceptibility of stabilized \delta phase in the Pu-Ga alloy is studied
by measuring {69,71}^Ga NMR spectra and nuclear spin-lattice relaxation rate
{69}T_{1}^{-1} in the temperature range 5 - 350 K. The shift ({69}^K) of the
{69,71}^Ga NMR line and {69}^T_{1}^{-1} are controlled correspondingly by the
static and ... | 0404460v1 |
2004-04-27 | Orbital and spin correlations in Ca$_{2-x}$Sr$_x$RuO$_4$: A mean field study | The alloy Ca$_{2-x}$Sr$_x$RuO$_4$ exhibits a complex phase diagram with
peculiar magnetic metallic phases. In this paper some aspects of this alloy are
discussed based on a mean field theory for an effective Kugel-Khomskii model of
localized orbital and spin degrees of freedom. This model results from an
orbital select... | 0404661v1 |
2004-12-27 | Vacancy-Mediated Disordering Process in Binary Alloys at Finite Temperatures: Monte Carlo Simulations | We have investigated the time evolution of the vacancy-mediated disordering
process in binary alloys at finite temperatures. Qualitatively, we monitor the
changes in the configurations by taking sequences of snapshots for various
temperatures and comparing their morphologies. Quantitatively, we carry out
Monte Carlo si... | 0412699v1 |
2005-05-19 | Competition between Superconductivity and Charge Density Wave Ordering in the Lu$_5$Ir$_4$(Si$_{1-x}$Ge$_x$)$_{10}$ Alloy System | We have performed bulk measurements such as dc magnetic susceptibility,
electrical resistivity and heat capacity on the pseudo-ternary alloys
Lu$_5$Ir$_4$(Si$_{1-x}$Ge$_x$)$_{10}$ to study the interplay and competition
between superconductivity and the charge density wave (CDW) ordering
transition. We track the evoluti... | 0505463v1 |
2005-08-30 | Susceptibility inhomogeneity and non-Fermi liquid behavior in UCu_{5-x}Pt_x | Transverse-field muSR shifts and relaxation rates have been measured in the
non-Fermi liquid (NFL) alloy system UCu_{5-x}Pt_x, x = 1.0, 1.5, and 2.5. At
low temperatures the fractional spread in Knight shifts delta K/K approx
deltachi/chi is gtrsim 2 for x = 1, but is only half this value for x = 1.5 and
2.5. In a diso... | 0508743v1 |
2005-09-14 | Boron Spectral Density and Disorder Broadening in B-doped Diamond | Comparison of periodic B dopants with a random alloy of substitional boron in
diamond is carried out using several supercells and the coherent potential
approximation (CPA) for the random alloy case. The main peak in the B local
density of states is shifted to lower binding energy compared to the
corresponding C peak i... | 0509359v2 |
2005-10-12 | Electronic states and cyclotron resonance in p-type InMnAs and InMnAs/(Al,Ga)Sb at ultrahigh magnetic fields | We present a theoretical and experimental study on electronic and
magneto-optical properties of p-type paramagnetic InMnAs dilute magnetic
semiconductor alloys and ferromagnetic p-type InMnAs/(Al,Ga)Sb thin films in
ultrahigh (> 100 T) external magnetic fields \textbf{B}. We use an 8 band
Pidgeon-Brown model generalize... | 0510323v1 |
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