publicationDate stringlengths 1 2.79k | title stringlengths 1 36.5k ⌀ | abstract stringlengths 1 37.3k ⌀ | id stringlengths 9 47 |
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2016-12-22 | Microstructure Representation and Reconstruction of Heterogeneous Materials via Deep Belief Network for Computational Material Design | Integrated Computational Materials Engineering (ICME) aims to accelerate
optimal design of complex material systems by integrating material science and
design automation. For tractable ICME, it is required that (1) a structural
feature space be identified to allow reconstruction of new designs, and (2) the
reconstructi... | 1612.07401v3 |
2017-02-05 | Spin-Diffusions and Diffusive Molecular Dynamics | Metastable condensed matter typically fluctuates about local energy minima at
the femtosecond time scale before transitioning between local minima after
nanoseconds or microseconds. This vast scale separation limits the
applicability of classical molecular dynamics methods and has spurned the
development of a host of a... | 1702.01469v4 |
2017-02-10 | Reliable thermodynamic estimators for screening multicaloric materials | Reversible, diffusionless, first-order solid-solid phase transitions
accompanied by caloric effects are critical for applications in the solid-state
cooling and heat-pumping devices. Accelerated discovery of caloric materials
requires reliable but faster estimators for predictions and high-throughput
screening of syste... | 1702.03042v6 |
2017-02-16 | Multiscale modelling of the morphology and spatial distribution of θ' precipitates in Al-Cu alloys | A multiscale approach based on the phase-field model is developed to simulate
homogeneous and heterogeneous formation of {\theta}' precipitates during high
temperature ageing in Al-Cu alloys. The model parameters that determine the
different energy contributions (chemical free energy, interfacial energy,
lattice parame... | 1702.05020v2 |
2017-06-14 | The impact of the halide cage on the electronic properties of fully inorganic caesium lead halide perovskites | Perovskite solar cells with record power conversion efficiency are fabricated
by alloying both hybrid and fully inorganic compounds. While the basic
electronic properties of the hybrid perovskites are now well understood, key
electronic parameters for solar cell performance, such as the exciton binding
energy of fully ... | 1706.04489v1 |
2017-10-09 | Possible nucleus of the Bergman cluster in the Zn-Mg-Y alloy system | To understand the formation of the Bergman cluster in the F-type icosahedral
quasicrystal, crystallographic relations between the quasicrystal and the
intermetallic-compound H and Zn$_{23}$Y$_6$ phases in the Zn-Mg-Y alloy system
were investigated mainly by transmission electron microscopy. It was found
that, although ... | 1710.02941v1 |
2017-10-10 | Multiple scattering theory for polycrystalline materials with strong grain anisotropy: theoretical fundamentals and applications | This work is a natural extension of the authors previous work, Multiple
scattering theory for heterogeneous elastic continua with strong property
fluctuation, theoretical fundamentals and applications, which established the
foundation for developing multiple scattering model for strongly scattering
heterogeneous elasti... | 1710.03828v1 |
2017-10-20 | Amorphous, ultra-nano- and nano-crystalline tungsten-based coatings grown by Pulsed Laser Deposition: mechanical characterization by Surface Brillouin Spectroscopy | Pulsed Laser Deposition allows to obtain W and W-Ta alloy coatings with
different nanostructures, monitored by X-ray diffraction. The correlation
between such structures and the elastic properties is investigated for
amorphous-like, ultra-nano- and nano-crystalline coatings obtained by tuning
the gas pressure during de... | 1710.07581v2 |
2018-04-15 | On the origin of incoherent magnetic exchange coupling in MnBi/Fe$_x$Co$_{1-x}$ bilayer system | In this study we investigate the exchange coupling between the hard magnetic
compound MnBi and the soft magnetic alloy FeCo including the interface
structure between the two phases. Exchange spring MnBi-Fe$_x$Co$_{1-x}$ (x =
0.65 and 0.35) bilayers with various thicknesses of the soft magnetic layer
were deposited onto... | 1804.05383v2 |
2018-04-23 | Homogenization of Halide Distribution and Carrier Dynamics in Alloyed Organic-Inorganic Perovskites | Perovskite solar cells have shown remarkable efficiencies beyond 22%, through
organic and inorganic cation alloying. However, the role of alkali-metal
cations is not well-understood. By using synchrotron-based nano-X-ray
fluorescence and complementary measurements, we show that when adding RbI
and/or CsI the halide dis... | 1804.08722v2 |
2019-03-06 | A three-dimensional constitutive model for the martensitic transformation in polycrystalline shape memory alloys under large deformation | This work presents a three-dimensional constitutive model for the martensitic
transformation in polycrystalline Shape Memory Alloys (SMAs) under large
deformation. By utilizing the logarithmic strain and rate, the model is able to
account for large strains and rotations that SMA-based components may
undertake, but also... | 1903.02187v1 |
2019-05-10 | Towards Obtaining 2D and 3D and 1D PtPN with Pentagonal Pattern | We apply an alloying strategy to single-layer PtN$_2$ and PtP$_2$, aiming to
obtain a single-layer Pt-P-N alloy with a relatively low formation energy with
reference to its bulk structure. We perform structure search based on a
cluster-expansion method and predict single-layer and bulk PtPN consisting of
pentagonal net... | 1905.03973v1 |
2019-05-20 | Segregation--Assisted Spinodal and Transient Spinodal Phase Separation at Grain Boundaries | Segregation to grain boundaries affects their cohesion, corrosion and
embrittlement and plays a critical role in heterogeneous nucleation. In order
to quantitatively study segregation and phase separation at grain boundaries,
we derive a density-based phase-field model. In this model, we describe the
grain boundary fre... | 1905.07970v2 |
2019-05-24 | Analytical study on phase transition of shape memory alloy wire under uniaxial tension | This paper considers the stress-induced phase transitions of shape memory
alloy slender cylinder, and analytically studies the phase transition process
and the associated instability. A three-dimensional (3D) phenomenological model
with an internal variable is adopted, which is simplified to a 1D system of two
strains ... | 1905.10454v2 |
2019-05-30 | Sr-induced dipole scatter in BST: Insights from MD simulations using a transferable bond valence-based interatomic potential | In order to design next-generation ferroelectrics, a microscopic
understanding of their macroscopic properties is critical. One means to
achieving an atomistic description of ferroelectric and dielectric phenomena is
classical molecular dynamics simulations. Previously, we have shown that
interatomic potentials based o... | 1905.13201v1 |
2019-08-09 | Spontaneous formation of thermodynamically stable Al--Cu--Fe icosahedral quasicrystal from realistic atomistic simulations | Icosahedral quasicrystals spontaneously form from the melt in simulations of
Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair
potentials tuned to the specific alloy system based on a database of density
functional theory (DFT)-derived energies and forces. Favored interatomic
separations a... | 1908.03417v1 |
2019-09-19 | Entropic Geometrodynamics of Quantum Particles | Quantum Mechanics will be derived here in a different way. It will be derived
from a new conformal gravity theory that is postulated to apply at Planck scale
and uses Wheeler's notion of a quantum foam in the description of spacetime at
Planck scale. The new gravity theory will also be used as the basis of a new
geomet... | 1909.09133v16 |
2019-09-26 | Influence of simple metals on the stability of $\langle a\rangle$ basal screw dislocations in hexagonal titanium alloys | Basal slip acts as a secondary deformation mode in hexagonal close-packed
titanium and becomes one of the primary mechanisms in titanium alloyed with
simple metals. As these solute elements also lead to a pronounced reduction of
the energy of the basal stacking fault, one can hypothesize that they promote
basal dissoci... | 1909.12010v1 |
2019-12-19 | Grain boundary diffusion and grain boundary structures of a Ni-Cr-Fe-alloy: Evidences for grain boundary phase transformations | Grain boundary tracer diffusion of Ni, Fe and Cr was studied in a Ni-base
602CA coarse-grained alloy. A co-existence of several short-circuit
contributions was distinguished at higher temperatures in Harrison's B-type
regime (773-873 K), which were related to different families of high-angle
grain boundaries with disti... | 1912.09184v1 |
2020-02-06 | High Entropy Alloy Nanoparticles Decorated, p-type 2D-Molybdenum Disulphide (MoS2) and Gold Schottky Junction Enhanced Hydrogen Sensing | Molybdenum Disulphide (MoS2) is an interesting material which exists in
atomically thin multilayers and can be exfoliated into monolayer or a few
layers for multiple applications. It has emerged as a promising material for
development of such efficient sensors. Here, we have exfoliated and decorated
MoS2 flakes with no... | 2002.02366v1 |
2020-03-03 | Dislocation pipe diffusion and solute segregation during the growth of metastable GeSn | Controlling the growth kinetics from the vapor phase has been a powerful
paradigm enabling a variety of metastable epitaxial semiconductors such as
Sn-containing group IV semiconductors (Si)GeSn. In addition to its importance
for emerging photonic and optoelectronic applications, this class of materials
is also a rich ... | 2003.01308v1 |
2020-02-27 | MLography: An Automated Quantitative Metallography Model for Impurities Anomaly Detection using Novel Data Mining and Deep Learning Approach | The micro-structure of most of the engineering alloys contains some
inclusions and precipitates, which may affect their properties, therefore it is
crucial to characterize them. In this work we focus on the development of a
state-of-the-art artificial intelligence model for Anomaly Detection named
MLography to automati... | 2003.04226v1 |
2020-03-17 | Anomalous critical point behavior in dilute magnetic semiconductor (Ca,Na)(Zn,Mn)2Sb2 | In this paper we report successful synthesis and magnetic properties of
(Ca,Na)(Zn,Mn)2Sb2 as a new ferromagnetic dilute magnetic semiconductor (DMS).
In this DMS material the concentration of magnetic moments can be controlled
independently from the concentration of electric charge carriers that are
required for media... | 2003.07617v3 |
2020-03-19 | Native point defects and low $p$-doping efficiency in $Mg_2 (Si,Sn)$ solid solutions: A hybrid-density functional study | We perform hybrid-density functional calculations to investigate the charged
defect formation energy of native point defects in $Mg_2 Si$, $Mg_2 Sn$, and
their solid solutions. The band gap correction by hybrid-density functional is
found to be critical to determine the charged defect density in these
materials. For $M... | 2003.08886v2 |
2020-03-21 | Solidification Characteristics of Laser-Powder Bed Fused AlSi10Mg: Role of Building Direction | In this work, the effect of building direction on the microstructure
evolution of laser-powder bed fusion (LPBF) processed AlSi10Mg alloy was
investigated. The building direction, as shown in experimentally fabricated
parts, can influence the solidification behavior and promote morphological
transitions in cellular den... | 2003.09757v1 |
2020-03-23 | Grain boundary diffusion in CoCrFeMnNi high entropy alloy: kinetic hints towards a phase decomposition | Grain boundary self-diffusion of $^{57}$Co, $^{51}$Cr, $^{59}$Fe and
$^{54}$Mn in a coarse-grained, single-phase fcc CoCrFeMnNi high entropy alloy
is measured in a wide temperature range of 643 to 1273~K in both C- and B-type
kinetic regimes after Harrison's classification. The results suggest that the
product of the p... | 2003.10157v2 |
2020-03-31 | Multiple- to single-gap superconductivity crossover in Nb$_5$Ir$_{3-x}$Pt$_x$O alloys | By using mostly the muon-spin rotation/relaxation ($\mu$SR) technique, we
investigate the superconductivity (SC) of Nb$_5$Ir$_{3-x}$Pt$_x$O ($x = 0$ and
1.6) alloys, with $T_c = 10.5$ K and 9.1 K, respectively. At a macroscopic
level, their superconductivity was studied by electrical resistivity,
magnetization, and spe... | 2003.14033v1 |
2020-06-01 | Surface structures of the magnetostrictive D03-Fe3Ga(001) | First-principles total energy calculations and experimental measurements were
performed to study the surface reconstructions of the magnetostrictive Fe3Ga
alloy. The magnetostrictive behavior was evaluated in the bulk by compressing
and stretching its lattice parameter. Results demonstrate two thermodynamically
stable ... | 2006.00647v1 |
2020-06-02 | Ti alloyed $α$-Ga$_2$O$_3$: route towards wide band gap engineering | The suitability of Ti as a band gap modifier for $\alpha$-Ga$_2$O$_3$ was
investigated, taking advantage of the isostructural {\alpha}-phases and high
band gap difference between Ti$_2$O$_3$ and Ga$_2$O$_3$. Films of
Ti:Ga$_2$O$_3$, with a range of Ti concentrations, synthesized by atomic layer
deposition on sapphire s... | 2006.01422v1 |
2020-06-13 | Cyclic Re-austenitization of Copper-bearing High-Strength Low-Alloy Steels Fabricated by Laser Powder Bed Fusion | For the first time, cyclic re-austenitization is carried out for additively
manufactured high-strength low-alloy (HSLA) steels in order to refine the
microstructure by reducing the prior austenite grain (PAG) size. In this work,
HSLA-100 steels processed using laser powder bed fusion (LPBF) technique are
subjected to s... | 2006.07552v1 |
2020-06-19 | Characterising Ion-Irradiated FeCr: Hardness, Thermal Diffusivity and Lattice Strain | Ion-irradiated FeCr alloys are useful for understanding and predicting
neutron-damage in the structural steels of future nuclear reactors. Previous
studies have largely focused on the structure of irradiation-induced defects,
probed by transmission electron microscopy (TEM), as well as changes in
mechanical properties.... | 2006.11073v2 |
2020-06-22 | Tunable band-gap and isotropic light absorption from bismuth-containing GaAs core$-$shell and multi$-$shell nanowires | Semiconductor core$-$shell nanowires based on the GaAs substrate are building
blocks of many photonic, photovoltaic and electronic devices, thanks to the
associated direct band-gap and the highly tunable optoelectronic properties.
The selection of a suitable material system is crucial for custom designed
nanowires tail... | 2006.12108v1 |
2020-06-28 | Mechanical Evaluation Of Selective Laser Melted Ni-Rich Niti: Compression, Tension, And Torsion | Two unique behaviors of superelasticity and shape memory effect have made
shape memory alloy such as NiTi, an interesting alloy for different
applications. Recently, additive manufacturing (AM) as a powerful tool for
fabricating NiTi has become of interest to make complex geometries. Selective
laser melting (SLM) is an... | 2006.15659v1 |
2020-06-27 | Tusas: A fully implicit parallel approach for coupled phase-field equations | We develop a fully-coupled, fully-implicit approach for phase-field modeling
of solidification in metals and alloys. Predictive simulation of solidification
in pure metals and metal alloys remains a significant challenge in the field of
materials science, as microstructure formation during the solidification
process pl... | 2006.16764v2 |
2020-06-30 | Growth kinetics and atomistic mechanisms of native oxidation of ZrS$_x$Se$_{2-x}$ and MoS$_2$ crystals | A thorough understanding of native oxides is essential for designing
semiconductor devices. Here we report a study of the rate and mechanisms of
spontaneous oxidation of bulk single crystals of ZrS$_x$Se$_{2-x}$ alloys and
MoS$_2$. ZrS$_x$Se$_{2-x}$ alloys oxidize rapidly, and the oxidation rate
increases with Se conte... | 2007.00117v3 |
2020-08-31 | Intermediate energy proton irradiation: rapid, high-fidelity materials testing for fusion and fission energy systems | Fusion and advanced fission power plants require advanced nuclear materials
to function under new, extreme environments. Understanding the evolution of
mechanical and functional properties during radiation damage is essential to
the design and commercial deployment of these systems. The shortcomings of
existing methods... | 2009.00048v2 |
2020-09-03 | First principles analysis of precipitation in Mg-Zn alloys | Precipitation in Mg-Zn alloys was analyzed by means of first principles
calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x
< 1) configurations were determined and potential candidates for
Guinier-Preston zones coherent with the matrix were identified from the convex
hull. The most likely str... | 2009.01892v1 |
2020-09-07 | Multi-scale modeling of the effects of temperature, radiation flux and sink strength on point-defect and solute redistribution in dilute Fe-based alloys | In this work, we investigate the radiation-induced segregation (RIS)
resulting from the coupling between the atomic and point defect (PD) fluxes
towards the structural defects of the microstructure. This flux coupling
depends on the migration mechanisms of PDs and atoms, including thermal
diffusion mechanisms and force... | 2009.02971v1 |
2020-09-23 | Chemical Interaction and Electronic Structure in a Compositionally Complex Alloy: a Case Study by means of X-ray Absorption and X-ray Photoelectron Spectroscopy | Chemical interaction and changes in local electronic structure of Cr, Fe, Co,
Ni and Cu transition metals (TMs) upon formation of an
$Al_{8}Co_{17}Cr_{17}Cu_{8}Fe_{17}Ni_{33}$ compositionally complex alloy (CCA)
have been studied by X-ray absorption spectroscopy and X-ray photoelectron
spectroscopy. It was found that u... | 2009.11398v1 |
2020-09-28 | Mapping the Structure of Oxygen-Doped Wurtzite Aluminum Nitride Coatings From Ab Initio Random Structure Search and Experiments | Machine learning is changing how we design and interpret experiments in
materials science. In this work, we show how unsupervised learning, combined
with ab initio modeling, improves our understanding of structural metastability
in multicomponent alloys. We use the example case of Al-O-N alloys where the
formation of a... | 2009.13186v2 |
2020-10-01 | A Thermochemical Database from High-throughput First-Principles Calculations and Its Application to Analyzing Phase Evolution in AM-fabricated IN718 | A comprehensive thermochemical database is constructed based on
high-throughput first-principles phonon calculations of over 3000 atomic
structures in Ni, Fe, and Co alloys involving a total of 26 elements including
Al, B, C, Cr, Cu, Hf, La, Mn, Mo, N, Nb, O, P, Re, Ru, S, Si, Ta, Ti, V, W, Y,
and Zr, providing thermoc... | 2010.00660v1 |
2020-10-08 | High tunnel magnetoresistance and magnetism in metastable bcc Co$_{1-x}$Mn$_x$-based magnetic tunnel junctions | Co-rich Co$_{1-x}$Mn$_x$ alloys have hcp or fcc disordered phases and those
ferromagnetic orderings are significantly deteriorated with increasing Mn
concentration $x$ in bulk. On the other hand, those metastable bcc phases show
properties attractive to spintronics, e.g., high tunnel magnetoresistance (TMR)
ratio of mo... | 2010.03775v1 |
2020-10-08 | Microstructure, mechanical properties, corrosion resistance and cytocompatibility of WE43 Mg alloy scaffolds fabricated by laser powder bed fusion for biomedical applications | Open-porous scaffolds of WE43 Mg alloy with a body-center cubic cell pattern
were manufactured by laser powder bed fusion with different strut diameters.
The geometry of the unit cells was adequately reproduced during additive
manufacturing and the porosity within the struts was minimized. The
microstructure of the sca... | 2010.03812v1 |
2020-10-08 | Excited-state dynamics of structurally characterized crystal of SnxSb1-x | The topological behavior of heavy metal alloys opens a vast area for
incredible research and future technology. Here, we extend our previous report
about the superconducting properties of Sn0.4Sb0.6 along with the compositional
variation of Sn and Sb in SnxSb1-x (with (X=0.5 and 0.6)) to study the detailed
optical prop... | 2010.03942v1 |
2020-10-09 | Phase field modelling of fracture and fatigue in Shape Memory Alloys | We present a new phase field framework for modelling fracture and fatigue in
Shape Memory Alloys (SMAs). The constitutive model captures the superelastic
behaviour of SMAs and damage is driven by the elastic and transformation strain
energy densities. We consider both the assumption of a constant fracture energy
and th... | 2010.04390v1 |
2020-10-09 | Metal (boro-) hydrides for high energy density storage and relevant emerging technologies | The current energy transition imposes a rapid implementation of energy
storage systems with high energy density and eminent regeneration and cycling
efficiency. Metal hydrides are potential candidates for generalized energy
storage, when coupled with fuel cell units and/or batteries. An overview of
ongoing research is ... | 2010.04432v1 |
2020-10-26 | Mechanisms of Ti3Al precipitation in hcp alpha-Ti | Nucleation and growth of Ti$_3$Al \textalpha{}$_2$ ordered domains in
\textalpha{}-Ti--Al--X alloys were characterised using a combination of
transmission electron microscopy, atom probe tomography and small angle X-ray
scattering. Model alloys based on Ti--7Al~(wt.\%) and containing O, V and Mo
were aged at \SI{550}{\... | 2010.13894v3 |
2020-10-29 | Domain wall dynamics in antiferromagnetically-coupled double-lattice systems | In ferromagnetic materials, the rich dynamics of magnetic domain walls (DWs)
under magnetic field or current have been successfully described using the
well-known q-{\phi} analytical model. We demonstrate here that this simple
unidimensional model holds for multiple-sublattice materials such as
ferrimagnetic alloys or ... | 2010.15443v1 |
2020-11-02 | Monte Carlo simulation of order-disorder transition in refractory high entropy alloys: a data-driven approach | High entropy alloys (HEAs) are a series of novel materials that demonstrate
many exceptional mechanical properties. To understand the origin of these
attractive properties, it is important to investigate the thermodynamics and
elucidate the evolution of various chemical phases. In this work, we introduce
a data-driven ... | 2011.00698v1 |
2020-11-24 | High-Capacity High-Power Thermal Energy Storage Using Solid-Solid Martensitic Transformations | Adding thermal conductivity enhancements to increase thermal power in
solid-liquid phase-change thermal energy storage modules compromises volumetric
energy density and often times reduces the mass and volume of active phase
change material (PCM) by well over half. In this study, a new concept of
building thermal energ... | 2011.12339v1 |
2020-12-07 | All-optical helicity-independent switching state diagram in GdFeCo alloys | Ultra-fast magnetization switching induced by a single femtosecond laser
pulse, under no applied magnetic field has attracted a lot of attention during
the last 10 years because of its high potential for low energy and ultra-fast
memory applications. Single-pulse helicity-independent switching has mostly
been demonstra... | 2012.03504v2 |
2020-12-16 | Ultrahigh Green and Red Optical Gain Cross-sections from Solutions of Colloidal Quantum Well Heterostructures | Optical gain in solution, which provides high photostability as a result of
continuous regeneration of the gain medium, is extremely attractive for
optoelectronic applications. Here, we propose and demonstrate amplified
spontaneous emission (ASE) in solution with ultralow thresholds of 30
mikroJ/cm2 in red and of 44 mi... | 2012.09236v1 |
2020-12-12 | Decoding Grain Boundary Thermodynamics in High-Entropy Alloys in a 5D Space: Coupled Segregation and Disordering | Grain boundaries (GBs) can critically influence the microstructural evolution
and various materials properties. However, a fundamental understanding of GBs
in high-entropy alloys (HEAs) is lacking because of the complex couplings of
the segregations of multiple elements and interfacial disordering, which can
generate n... | 2012.12865v4 |
2021-01-10 | Prediction of Stable Ground-State Binary Sodium-Potassium Interalkalis under High Pressures | The complex structures and electronic properties of alkali metals and their
alloys provide a natural laboratory for studying the interelectronic
interactions of metals under compression. A recent theoretical study (J. Phys.
Chem. Lett. 2019, 10, 3006) predicted an interesting pressure-induced
decomposition-recombinatio... | 2101.03459v1 |
2021-01-20 | Probing Lattice Dynamics and Electronic Resonances in Hexagonal Ge and SixGe1-x Alloys in Nanowires by Raman Spectroscopy | Recent advances in nanowire synthesis have enabled the realization of crystal
phases that in bulk are attainable only under extreme conditions, i.e. high
temperature and/or high pressure. For group IV semiconductors this means access
to hexagonal-phase SixGe1-x nanostructures (with a 2H type of symmetry), which
are pre... | 2101.08207v1 |
2021-01-04 | Understanding and formalization of the fretting-wear behavior of a cobalt-based alloy at high temperature | The purpose of this study is to investigate the mechanisms involved in the
wear of cobalt-based interfaces at high temperature. The studied contact is a
cobalt-based alloy subjected to fretting against an alumina sample. At high
temperature, a protective third body is spontaneously created at the interface
and presents... | 2101.10065v1 |
2021-02-03 | Collapse of quasiparticle multiplets and $5f$ itinerant-localized crossovers in cubic phase Pu$_{3}$Ga | The physical properties of plutonium and plutonium-based intermetallic
compounds are extremely sensitive to temperature, pressure, and chemical
alloying. A celebrated example is the high-temperature $\delta$ phase
plutonium, which can be stabilized at room temperature by doping it with a few
percent trivalent metal imp... | 2102.02034v1 |
2021-02-04 | Lattice dynamics effects on finite-temperature stability of $R_{1-x}$Fe$_{x}$ ($R$ = Y, Ce, Nd, Sm, and Dy) alloys from first principles | We report the effects of lattice dynamics on thermodynamic stability of
binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce,
Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation
based on density functional theory (DFT). We first demonstrate that the
thermodynamic stabi... | 2102.02590v1 |
2021-02-11 | Noncentrosymmetric topological Dirac semimetals in three dimensions | Topological Dirac semimetals are a class of semimetals that host
symmetry-protected Dirac points near the Fermi level, which arise due to a band
inversion of the conduction and valence bands. In this work, we study the less
explored class of \emph{noncentrosymmetric} topological Dirac semimetals in
three dimensions. We... | 2102.05828v2 |
2021-02-17 | Mechanical behavior of high-entropy alloys: A review | High-entropy alloys (HEAs) are materials that consist of equimolar or
near-equimolar multiple principal components but tend to form single phases,
which is a new research topic in the field of metallurgy, have attracted
extensive attention in the past decade. The HEAs families contain the
face-centered-cubic (fcc), bod... | 2102.09055v1 |
2021-02-22 | Efficient and quantitative phase field simulations of polycrystalline solidification using a vector order parameter | A vector order parameter phase field model derived from a grand potential
functional is presented as a new approach for modeling polycrystalline
solidification of alloys. In this approach, the grand potential density is
designed to contain a discrete set of finite wells, a feature that naturally
allows for the growth a... | 2102.11015v1 |
2021-02-16 | Convolutional neural network-assisted recognition of nanoscale L12 ordered structures in face-centred cubic alloys | Nanoscale L12-type ordered structures are widely used in face-centred cubic
(FCC) alloys to exploit their hardening capacity and thereby improve mechanical
properties. These fine-scale particles are typically fully coherent with matrix
with the same atomic configuration disregarding chemical species, which makes
them c... | 2102.11024v1 |
2021-02-24 | Bragg Coherent Imaging of nanoprecipitates: role of superstructure reflections | Coherent precipitation of ordered phases is responsible for providing
exceptional high temperature mechanical properties in a wide range of
compositionally complex alloys (CCAs). Ordered phases are also essential to
enhance the magnetic or catalytic properties of alloyed nanoparticles. The
present work aims at demonstr... | 2102.12269v1 |
2021-04-21 | Effective structural unit analysis in hexagonal close packed alloys -- reconstruction of parent beta microstructures & crystal orientation post processing analysis | Materials with an allotropic phase transformation can result in the formation
of microstructures where grains have orientation relationships (ORs) determined
by the transformation history. These microstructures influence the final
material properties. In zirconium alloys, there is a solid-state body centred
cubic (BCC)... | 2104.10648v2 |
2021-04-29 | The dominance of non-electron-phonon charge carrier interaction in highly-compressed superhydrides | The primary mechanism governing the emergence of near-room-temperature
superconductivity in superhydrides is widely accepted to be the electron-phonon
interaction. If so, the temperature dependent resistance, R(T), in these
materials should obey the Bloch-Gr\"uneisen equation, where the power-law
exponent, p, should be... | 2104.14145v3 |
2021-04-29 | The dynamic evolution of swelling in nickel concentrated solid solution alloys through in situ property monitoring | Defects and microstructural features spanning the atomic level to the
microscale play deterministic roles in the expressed properties of materials.
Yet studies of material evolution in response to environmental stimuli most
often correlate resulting performance with one dominant microstructural feature
only. Here, the ... | 2104.14576v4 |
2021-05-11 | Gaussian graphical models with graph constraints for magnetic moment interaction in high entropy alloys | This article is motivated by studying the interaction of magnetic moments in
high entropy alloys (HEAs), which plays an important role in guiding HEA
designs in materials science. While first principles simulations can capture
magnetic moments of individual atoms, explicit models are required to analyze
their interacti... | 2105.05280v1 |
2021-05-31 | Understanding creep of a single-crystalline Co-Al-W-Ta superalloy by studying the deformation mechanism, segregation tendency and stacking fault energy | A systematic study of the compression creep properties of a
single-crystalline Co-base superalloy (Co-9Al-7.5W-2Ta) was conducted at 950
{\deg}C, 975 {\deg}C and 1000 {\deg}C to reveal the influence of temperature
and the resulting diffusion velocity of solutes like Al, W and Ta on the
deformation mechanisms. Two creep... | 2105.14725v2 |
2021-05-31 | Ab initio Molecular Dynamics Simulation of Threshold Displacement Energies and Defect Formation Energies in Y4Zr3O12 | Ab initio molecular dynamics simulations using VASP was employed to calculate
threshold displacement energies and defect formation energies of Y4Zr3O12
{\delta}-phase, which is the most commonly found phase in newly developed Zr
and Al-containing ODS steels. The Threshold displacement energy (Ed) values are
determined ... | 2105.15066v1 |
2021-06-09 | Amorphous alloys surpass E/10 strength limit at extreme strain rates | Theoretical predictions of the ideal strength of materials range from E/30 to
E/10 (E is Young's modulus). However, despite intense interest over the last
decade, the value of the ideal strength that can be attained experimentally for
metals remains a mystery (1-5). In this study, we demonstrated the
unprecedented stre... | 2106.04875v3 |
2021-06-23 | Cold dwell behaviour of Ti$_6$Al alloy: Understanding load shedding using digital image correlation and crystal plasticity simulations | Digital image correlation (DIC) and crystal plasticity simulation were
utilised to study cold dwell behaviour in a coarse grain Ti-6Al alloy at 3
different temperatures up to 230 C. Strains extracted from large volume grains
were measured during creep by DIC and were used to calibrate the crystal
plasticity model. The ... | 2106.12227v1 |
2021-06-25 | Identifying outstanding transition-metal-alloy heterogeneous catalysts for the oxygen reduction and evolution reactions via subgroup discovery | In order to estimate the reactivity of a large number of potentially complex
heterogeneous catalysts while searching for novel and more efficient materials,
physical as well as data-centric models have been developed for a faster
evaluation of adsorption energies compared to first-principles calculations.
However, glob... | 2106.13522v1 |
2021-08-04 | Phase-Field Modelling of Transformation Pathways and Microstructural Evolution in Multi-Principal Element Alloys | The recently developed refractory multi-principle element alloy (MPEA),
AlMo$_{0.5}$NbTa$_{0.5}$TiZr, shows an interesting microstructure with cuboidal
precipitates of a disordered phase (${\beta}$, bcc) coherently embedded in an
ordered phase (${\beta}'$, B2) matrix, unlike the conventional Ni-based
superalloys where ... | 2108.02071v3 |
2021-08-12 | Phase Classification of Multi-Principal Element Alloys via Interpretable Machine Learning | There is intense interest in uncovering design rules that govern the
formation of various structural phases as a function of chemical composition in
multi-principal element alloys (MPEAs). In this paper, we develop a machine
learning (ML) approach built on the foundations of ensemble learning, post hoc
model interpreta... | 2108.05933v1 |
2021-08-18 | High Entropy Alloy CrFeNiCoCu sputtered films | High entropy alloy(HEA) films of CrFeCoNiCu were prepared by sputtering,
their structure was characterized, and their electric properties measured by
temperature dependent Hall and Seebeck measurement. The HEA films show a solid
solution with fcc structure, and a 111 texture with columnar grains of widths
15-30 nm exte... | 2108.08373v2 |
2021-08-26 | Infrared dielectric functions and Brillouin zone center phonons of $α$-Ga$_2$O$_3$ compared to $α$-Al$_2$O$_3$ | We determine the anisotropic dielectric functions of rhombohedral
$\alpha$-Ga$_2$O$_3$ by far-infrared and infrared generalized spectroscopic
ellipsometry and derive all transverse optical and longitudinal optical phonon
mode frequencies and broadening parameters. We also determine the high
frequency and static dielect... | 2108.12058v1 |
2021-09-08 | Coherent spin rotation-induced zero thermal expansion in MnCoSi-based spiral magnets | Materials exhibiting zero thermal expansion (ZTE), namely, volume invariance
during temperature change, can resist thermal shock and are highly desired in
modern industries as high-precision components. However, pure ZTE materials are
rare, especially those that are metallic. Here, we report the discovery of a
pure met... | 2109.03557v1 |
2021-09-22 | Data-Driven Design of Novel Halide Perovskite Alloys | The great tunability of the properties of halide perovskites presents new
opportunities for optoelectronic applications as well as significant challenges
associated with exploring combinatorial chemical spaces. In this work, we
develop a framework powered by high-throughput computations and machine
learning for the des... | 2109.10798v1 |
2021-10-04 | Molten pool characteristics of a nickel-titanium shape memory alloy for directed energy deposition | Fabrication of nickel-titanium shape memory alloy through additive
manufacturing has attracted increasing interest due to its advantages of
flexible manufacturing capability, low-cost customization, and minimal defects.
The process parameters in directed energy deposition (DED) have a crucial
impact on its molten pool ... | 2110.01145v1 |
2021-10-08 | Design and Characterization of Self Lubricating Refractory High Entropy Alloy Based Multilayered Films | Refractory high entropy alloys (RHEA) have been proven to have excellent
mechanical properties with a potential use as protective thin films. However,
the combination of high hardness with low friction and wear is a major
challenge in the design of self lubricating RHEA films. In this study, we show
that designing of N... | 2110.04199v2 |
2021-10-14 | Ab-initio study of ultrafast spin dynamics in Gdx(FeCo){1-x} alloys | Using an ultrashort laser pulse we explore {\it ab-initio} the spin dynamics
of Gd$_x$(FeCo)$_{1-x}$ at femtosecond time scales. Optical excitations are
found to drive charge from Fe majority $d$-states to the unoccupied Gd
$f$-minority states, with $f$-electron character excited occupation lagging
behind that of the $... | 2110.07180v1 |
2021-10-20 | Manifestations of Spinodal Decomposition into Dilute Pd$_{1-x}$Fe$_{x}$ "Phases" in Iron-Implanted Palladium Films: FMR Study | Palladium-iron alloys produced by high-dose implantation of iron ions into
epitaxial palladium films were investigated with the ferromagnetic resonance
(FMR) and vibrating sample magnetometry (VSM) techniques. The samples reveal
distinct multiple FMR responses depending on the dose of iron ion implantation.
The post-im... | 2110.10397v1 |
2021-10-23 | Shear banding instability in \remove{high entropy} multi-component metallic glasses: Interplay of composition and short-range order} | The shear-banding instability in quasi-statically driven bulk metallic
glasses emerges from collective dynamics, mediated by shear transformation
zones and associated non-local elastic interactions. It is also
phenomenologically known that sharp structural features of shear bands are
typically correlated to the sharpne... | 2110.12152v1 |
2021-10-31 | \textit{Ab initio} Studies of Magnetism and Topology in solid Pd-rich a-PdSi Alloys | In 1965 Duwez \textit{et al.} reported having generated an amorphous, stable
phase of palladium-silicon in the region 15 to 23 atomic percent (at. \%)
silicon. These pioneering efforts have led to the development of solid
materials that are now known as Bulk Metallic Glasses (BMG). In 2019 we
discovered, computationall... | 2111.00394v1 |
2021-11-01 | Predicting properties of hard-coating alloys using ab-initio and machine learning methods | Accelerated design of novel hard coating materials requires state-of-the-art
computational tools, which include data-driven techniques, building databases,
and training machine learning models against the databases. In this work, we
present a development of a heavily automated high-throughput workflow to build
a databa... | 2111.01111v2 |
2021-11-15 | In situ Bragg coherent X-ray diffraction imaging of corrosion in a Co-Fe alloy microcrystal | Corrosion is a major concern for many industries, as corrosive environments
can induce structural and morphological changes that lead to material
dissolution and accelerate material failure. The progression of corrosion
depends on nanoscale morphology, stress, and defects present. Experimentally
monitoring this complex... | 2111.07903v5 |
2021-12-13 | Robustness of superconductivity to external pressure in high-entropy-alloy-type metal telluride AgInSnPbBiTe5 | High-entropy-alloy (HEA) superconductors are a new class of disordered
superconductors. In this study, we investigate the robustness of
superconducting states in HEA-type metal telluride (MTe; M = Ag, In, Sn, Pb,
Bi) under high pressure. PbTe exhibits a structural transition from a NaCl-type
to an orthorhombic Pnma str... | 2112.06461v1 |
2022-01-07 | First-principles study on the solute-induced low diffusion and self-trapping of helium in fcc iron | The addition of alloying elements plays an essential role in helium (He)
behaviours produced by transmutation in metal alloys. Effects of solutes (Ni,
Cr, Ti, P, Si, C) on the behaviours of He and He-He pair in face-centred cube
(fcc) iron have been investigated using first-principles calculations based on
density func... | 2201.02423v1 |
2022-01-20 | Density functional study of twisted graphene $L1_0$-FePd heterogeneous interface | Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent
years, is a heterogeneous interface with a significant lattice symmetry
mismatch between the honeycomb structure of graphene and tetragonal alloy
surface. In this work, we report on the density functional study of its
atomic-scale configurati... | 2201.07942v4 |
2022-01-20 | Stabilization of CeGe$_3$ with Ti and O featuring tetravalent Ce ions: (Ce$_{0.85}$Ti$_{0.15}$)Ge$_3$O$_{0.5}$ | Sub-oxides with the anti-perovskite structure constitute a large part of the
interstitial stabilized compounds with novel chemical and physical properties,
especially in the systems containing rare earth elements and/or early
transition metal elements. A new sub-oxide compound,
(Ce$_{0.85}$Ti$_{0.15}$)Ge$_3$O$_{0.5}$, ... | 2201.08449v1 |
2022-01-28 | The effect of B-site alloying on the electronic and opto-electronic properties of RbPbI3: A DFT study | Divalent cations mixed lead halide perovskites with enhanced performances,
high stabilities, and reduced toxicity are requisite to make persistent
progress in perovskite solar cells. However, the mixing strategy is not
reported extensively in search of a lead reduced structure. Herein, we report
the structural, electro... | 2201.11966v1 |
2022-04-07 | Identification of radiopure tungsten for low background applications | In this article we explore the availability of radiopure tungsten and its
potential as high density shield material for low background applications. For
compact shield designs, conventionally, lead is used. Metallic tungsten and
tungsten pseudo-alloys reach higher densities up to 19.3 gcm$^{-3}$ and do not
exhibit a si... | 2204.03540v1 |
2022-04-08 | Numerical simulation of the EM forced flow during Sn-Pb alloy directional horizontal solidification | This article presents a study of the influence of electromagnetically (EM)
forced convection on segregation formation. As a reference case the
solidification of Sn-5 wt pct Pb alloy from the Hebditch and Hunt experiment is
taken. Applied forcing of convective flow is determined by the dimensionless
electromagnetic forc... | 2204.03650v1 |
2022-04-13 | Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen | Pd nanoalloys show great potential as hysteresis-free, reliable hydrogen
sensors. Here, a multi-scale modeling approach is employed to determine optimal
conditions for optical hydrogen sensing using the Pd-Au-H system. Changes in
hydrogen pressure translate to changes in hydrogen content and eventually the
optical spec... | 2204.06229v2 |
2022-04-30 | Development of an electron impact ion source with high ionization efficiency for future planetary missions | Ion sources using electron impact ionization (EI) methods have been widely
accepted in mass spectrometry for planetary exploration missions because of
their simplicity. Previous space-borne mass spectrometers were primarily
designed with the EI method using rhenium tungsten alloy filaments, enabling up
to 200 uA emissi... | 2205.00246v2 |
2022-04-26 | Metastable defects decrease the fill factor of solar cells | Cu(In,Ga)Se2 based solar cells exceed power conversion efficiencies of 23 %.
Yet, the fill factor of these solar cells, with best values around 80 %, is
relatively low (Si reaches 84.9%) mostly due to diode factors greater than one.
Recently, we proposed metastable defects, a general feature of the Cu(In,Ga)Se2
alloy, ... | 2205.00826v1 |
2022-05-06 | Mechanisms of strength and hardening in austenitic stainless 310S steel: Nanoindentation experiments and multiscale modeling | Austenitic stainless steels with low carbon have exceptional mechanical
properties and are capable to reduce embrittlement, due to high chromium and
nickel alloying, thus they are very attractive for efficient energy production
in extreme environments. It is key to perform nanomechanical investigations of
the role of c... | 2205.03050v1 |
2022-06-08 | Predictions of Electromotive Force of Magnetic Shape Memory Alloy (MSMA) Using Constitutive Model and Generalized Regression Neural Network | Ferromagnetic shape memory alloys (MSMAs), such as Ni-Mn-Ga single crystals,
can exhibit the shape memory effect due to an applied magnetic field at room
temperature. Under a variable magnetic field and a constant bias stress
loading, MSMAs have been used for actuation applications. This work introduced
a new feature t... | 2206.03701v3 |
2022-06-10 | Elemental (im-)miscibility determines phase formation of multinary nanoparticles co-sputtered in ionic liquids | Non-equilibrium synthesis methods allow to alloy bulk-immiscible elements
into multinary nanoparticles, which broadens the design space for new
materials. Whereas sputtering onto solid substrates can combine immiscible
elements into thin film solid solutions, this is not clear for sputtering of
nanoparticles in ionic l... | 2206.04963v1 |
2022-06-20 | Integrating Machine Learning with Mechanistic Models for Predicting the Yield Strength of High Entropy Alloys | Accelerating the design of materials with targeted properties is one of the
key materials informatics tasks. The most common approach takes a data-driven
motivation, where the underlying knowledge is incorporated in the form of
domain-inspired input features. Machine learning (ML) models are then built to
establish the... | 2206.09944v1 |
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