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2023-09-05
Energy and morphology of martensite-twinned martensite interface in CuAlNi shape memory alloy: a phase-field study
Needle-like twins are observed experimentally within the transition layer at the martensite-twinned martensite interface. We utilize a phase-field approach to investigate this microstructure. Our goal is to simulate the morphology of the transition layer and to perform a detailed analysis to characterize its interfacia...
2309.02039v1
2023-09-15
A collinear-spin machine learned interatomic potential for Fe$_{7}$Cr$_{2}$Ni alloy
We have developed a new machine learned interatomic potential for the prototypical austenitic steel Fe$_{7}$Cr$_{2}$Ni, using the Gaussian approximation potential (GAP) framework. This new GAP can model the alloy's properties with close to density functional theory (DFT) accuracy, while at the same time allowing us to ...
2309.08689v2
2023-09-19
Impact of micro-indentation load/time and Zinc concentration on the thermo-mechanical characteristics of amorphous Se$_{78}$Te$_{20}$Sn$_2$ alloy
We have performed hardness measurement experiments under different loads and loading times by performing micro-indentation marks in the present work. Chalcogenide glasses (ChGs) comprising Se$_{78}$Te$_{20}$Sn$_2$ and Se$_{78-x}$Te$_{20}$Sn$_2$Zn$_x$ (where $x = 0, 2, 4, 6$) alloys are the subject of micro-indentation ...
2309.10915v1
2023-10-01
Diving into the Depths of Spotting Text in Multi-Domain Noisy Scenes
When used in a real-world noisy environment, the capacity to generalize to multiple domains is essential for any autonomous scene text spotting system. However, existing state-of-the-art methods employ pretraining and fine-tuning strategies on natural scene datasets, which do not exploit the feature interaction across ...
2310.00558v3
2023-10-13
An unprecedented synergy of high-temperature tensile strength and ductility in a NiCoCrAlTi high-entropy alloy
The present work reported a novel L12-strengthening NiCoCrAlTi high entropy alloy (HEA) with an outstanding synergy of tensile strength and ductility at both ambient and high temperatures. Transmission electron microscopy (TEM) characterization revealed a high density of rod-like and spheroidal L12 precipitates distrib...
2310.08850v1
2023-10-16
Creation of flexible spin-caloritronic material with giant transverse thermoelectric conversion by nanostructure engineering
Functional materials such as magnetic, thermoelectric, and battery materials have been revolutionized through nanostructure engineering. However, spin caloritronics, an advancing field based on spintronics and thermoelectrics with fundamental physics studies, has focused only on uniform materials without complex micros...
2310.10233v1
2023-10-24
Is hydrogen diffusion in amorphous metals non-Arrhenian?
Hydrogen diffusion is critical to the performance of metals for hydrogen storage as well as other important applications. As compared to its crystalline counterpart which follows the Arrhenius relation, hydrogen diffusion in amorphous metals sometimes are experimentally found to be non-Arrhenian. In this work we studie...
2310.15498v1
2023-10-24
Machine learning based nonlocal kinetic energy density functional for simple metals and alloys
Developing an accurate kinetic energy density functional (KEDF) remains a major hurdle in orbital-free density functional theory. We propose a machine learning based physical-constrained nonlocal (MPN) KEDF and implement it with the usage of the bulk-derived local pseudopotentials and plane wave basis sets in the ABACU...
2310.15591v2
2023-11-01
Effect of annealing in eutectic high-entropy alloy superconductor NbScTiZr
We investigated the impact of annealing on the structural characteristics and superconducting critical temperature ($T_\mathrm{c}$) of the eutectic high-entropy alloy (HEA) superconductor NbScTiZr. The HEA manifests an eutectic microstructure composed of body-centered cubic (bcc) and hexagonal close-packed phases. Both...
2311.00195v1
2023-11-06
Interpretation of EMF data in Ag-Au-S system
The EMF dependencies for Ag-Au-S systems were analyzed and it was found that the reactions described in reference [1] are inaccurate. Additionally, the assumption that the equilibrium state of Au remains unchanged during the measurement process was shown to be incorrect. Based on the EMF data provided in White's 1957 p...
2311.03211v2
2023-11-11
Evidence of Ordering in Cu-Ni Alloys from Experimental Electronic Entropy Measurements
Phase diagrams exhibiting extended solid-solution and lens-like melting are often reproduced using ideal solutions, where ideal mixing considers a fully random configurational entropy of mixing. In the field of irreversible thermodynamics, experimental measurements of the composition variation of high-temperature elect...
2311.06603v2
2023-10-01
Estudio de materiales para la formacion de aleaciones de alta entropia utilizables en el almacenamiento de hidrogeno
In this degree work, a theoretical computational study on high entropy alloys (HEAs) was carried out. Two specific alloys were chosen for study, AlCoCrFeNi and TiVZrNbHf. The study was based on the parameters deduced from the Hume-Rothery rules, thermodynamics and the configurational (or mixing) elastic energy. The ent...
2311.10724v3
2023-11-26
On the special oxidation mechanism of a Mg-Y-Al alloy contained LPSO phase at high temperatures
This work investigated the oxidation of Mg-11Y-1Al alloy in Ar-20%O2 at 500{\deg}through multiscale characterization. The results show that the network-like long-period stacking ordered(LPSO) phase decomposed into a needle-like LPSO phase and a polygonal Mg24Y5 phase. The needle-like LPSO phase resulted in the formatio...
2311.15182v1
2023-11-30
Highly sensitive magnetic properties and large linear magnetoresistance in antiferromagnetic CrxSe(0.875\lex\le1)single crystals
CrxSe (x\le1) is a class of quasi-layered binary compounds with potential applications in spintronics due to its intriguing antiferromagnetic properties. In this work, CrxSe single crystals with high Cr content (x=0.87, 0.91 and 0.95) were grown, and their magnetic and transport properties were investigated in detail. ...
2311.18349v1
2023-12-29
Spin-orbit torques and magnetization switching in Gd/Fe multilayers generated by current injection in NiCu alloys
Light transition metals have recently emerged as a sustainable material class for efficient spin-charge interconversion. We report measurements of current-induced spin-orbit torques generated by Ni$_{1-x}$Cu$_{x}$ alloys in perpendicularly magnetized ferrimagnetic Gd/Fe multilayers. We show that the spin-orbit torque e...
2312.17652v1
2024-01-09
Comment on Infrared dielectric function of Ga(As,P) semiconductor alloys near the reststrahlen bands (Applied Physics Letters 123, 172102, 2023)
Though extensively studied since the emergence of zincblende cubic A(B,C) semiconductor alloys (zb-SCA) in the sixties, the phonon mode behavior of Ga(As,P) remains a subject of debate to this day. Recently Zollner and co-authors reported on a thorough far-infrared (IR) ellipsometry study of the vibrational spectra of ...
2401.04529v1
2024-01-15
Growth and Characterization of Superconducting Bulk Crystal [(SnSe)$_{1+δ}$]$_m$(NbSe$_2$) Misfit Layer Compounds
[(SnSe)$_{1+\delta}$]$_m$(NbSe$_2$) ($m$ = 1-6, 8, and 12) highly orientated crystals 1-2 mm in size and well-defined c-planes were successfully grown using CsCl/KCl flux, including the first growth of crystals with $m = 12$. The stacked layers along the $c$ axis in the obtained crystals were directly observed by trans...
2401.07407v1
2024-01-22
Machine-learning structural reconstructions for accelerated point defect calculations
Defects dictate the properties of many functional materials. To understand the behaviour of defects and their impact on physical properties, it is necessary to identify the most stable defect geometries. However, global structure searching is computationally challenging for high-throughput defect studies or materials w...
2401.12127v1
2024-01-23
Pitfalls of Exchange-Correlation Functionals in Descriptions of Magnetism: Cautionary Tale of the FeRh Alloy
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past. Here, we have investigated the performance of various exchange-correlation (XC) fun...
2401.12563v1
2024-01-27
Electrochemical characterization of a Fe-based shape memory alloy in an alkaline medium and the behaviour in aggressive conditions
A Fe-17Mn-6Si-19Cr-4Ni-1(V,C) shape memory steel (SMS) was characterised electrochemically in its unstrained and pre-strained conditions. The work focused on analysing the passive films generated in alkaline conditions, and on the behaviour of those passive samples in various Cl/OH ratios. The passive films were develo...
2401.15409v1
2024-01-20
Maximizing bipolar sensitivity for anomalous Nernst thermopiles in heat flux sensing in amorphous GdCo alloys
A Heat Flux Sensor (HFS) facilitates the visualization of heat flow, unlike a temperature sensor, and is anticipated to be a key technology in managing waste heat. Commercialized HFS devices, which are based on the Seebeck effect, are notably expensive due to fabrication challenges and the need for sensitive calibratio...
2402.04259v1
2024-02-11
Impact of oxygen ordering on titanium lattice parameters
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal expansion at finite temperature. Results show that lattice parameters depend mainly on ...
2402.07147v1
2024-02-12
Superconductivity in new family of Rhenium-based binary alloys: Re$_{7}$X$_{3}$ (X = Nb, Ta, Ti, Zr, Hf)
Rhenium-based superconductors have recently attracted significant interest due to their unconventional superconducting properties. In this work, we report the synthesis and properties of new superconducting Re$_{7}$X$_{3}$ (X = Nb, Ta, Ti, Zr, Hf) binary alloys which maintain a fixed composition of rhenium while crysta...
2402.07580v1
2024-02-13
Solving Free Boundary Problems in Alloy Solidification under Universal Cooling Conditions
The kinetics of interfaces in alloy solidification pose a classic free boundary problem. This paper introduces an approach that amalgamates the distinctive characteristics of sharp and diffuse interface models. The motion of the diffuse interface is governed by the phase-field equation featuring a traveling wave functi...
2402.08465v2
2024-03-03
Grain Boundary Segregation Models for High-Entropy Alloys: Theoretical Formulation and Derived Analytical Expressions to Elucidate High-Entropy Grain Boundaries
Grain boundary (GB) segregation models are derived for multi-principal element and high-entropy alloys (MPEAs and HEAs). Differing from classical models where one component is taken as solvent and others are considered solutes, these models are referenced to the bulk composition to enable improved treatments of MPEAs a...
2403.01603v1
2024-03-07
Improved sequentially processed Cu(In,Ga)(S,Se)2 by Ag alloying
Alloying small quantities of silver into Cu(In,Ga)Se2 was shown to improve the efficiency for wide and low band gap solar cells. We study low band gap industrial Cu(In,Ga)(S,Se)2 absorbers, substituting less than 10% of the copper with silver, using absolute photoluminescence and cathodoluminescence spectroscopy. Silve...
2403.04394v1
2024-03-16
Carrier confinement and alloy disorder exacerbate Auger-Meitner recombination in AlGaN ultraviolet light-emitting diodes
The quantum efficiency of AlGaN ultraviolet light-emitting diodes (LEDs) declines (droops) at increasing operating powers due to Auger-Meitner recombination (AMR). Using first-principles density-functional theory, we show that indirect AMR mediated by electron-phonon coupling and alloy disorder can induce bulk $C$ coef...
2403.11019v1
2024-03-19
NSGAN: A Non-Dominant Sorting Optimisation-Based Generative Adversarial Design Framework for Alloy Discovery
The design and discovery of new materials is fundamental to advancing scientific and technological innovation. The recent emergence of the materials genome concept holds great promise in revolutionising materials science by enabling the systematic utilisation of data for efficient prediction and optimisation of superio...
2403.12495v1
2024-03-19
Superconducting transition temperatures of pure vanadium and vanadium-titanium alloys in the presence of dynamical electronic correlations
Ordinary superconductors are widely assumed insensitive to small concentrations of random nonmagnetic impurities, whereas strong disorder suppresses superconductivity, ultimately leading to a superconductor-insulator transition. In between these limiting cases, a most fascinating regime may emerge where disorder enhanc...
2403.13202v1
2024-03-21
Magnetization and exchange-stiffness constants of Fe-Al-Si alloys at finite-temperatures: A first-principles study
We investigated the magnetic properties of Sendust (Fe-Al-Si) alloys not only at 0 K but also at finite-temperatures by means of the first-principles calculations assuming A2, B2, and DO3 structures. We confirmed that the itinerant characteristics of 3d electrons of Fe are not negligible for A2 and B2 structures and a ...
2403.14096v1
2024-04-08
Solute strengthening and softening from screw dislocation in BCC tantalum: A first-principles study
Improving the high-temperature performance and low-temperature plasticity of tantalum (Ta) alloys is a significant scientific challenge. We employed first-principles calculations to study the interaction between screw dislocations and solute atoms in the body centered cubic (BCC) structure of Ta, with a particular focu...
2404.05175v1
2024-04-17
An Empirical Evaluation of Pre-trained Large Language Models for Repairing Declarative Formal Specifications
Automatic Program Repair (APR) has garnered significant attention as a practical research domain focused on automatically fixing bugs in programs. While existing APR techniques primarily target imperative programming languages like C and Java, there is a growing need for effective solutions applicable to declarative so...
2404.11050v1
1997-01-28
Ni-Au: A testing ground for theories of phase stability
The theory of phase stability in the Ni-Au alloy system is a popular topic due to the large size mismatch between Ni and Au, which makes the effects of atomic relaxation critical, and also the fact that Ni-Au exhibits a phase separation tendency at low temperatures, but measurements at high-temperature show an ordering...
9701203v1
2000-05-29
Phase-field modeling of microstructural pattern formation during directional solidification of peritectic alloys without morphological instability
During the directional solidification of peritectic alloys, two stable solid phases (parent and peritectic) grow competitively into a metastable liquid phase of larger impurity content than either solid phase. When the parent or both solid phases are morphologically unstable, i.e., for a small temperature gradient/grow...
0005507v2
2002-12-08
Structural study of an amorphous NiZr2 alloy by anomalous wide angle X-ray scattering and Reverse Monte Carlo simulations
The local atomic structure of an amorphous NiZr2 alloy was investigated using the anomalous wide-angle x-ray scattering (AWAXS), differential anomalous scattering (DAS) and reverse Monte Carlo (RMC) simulations techniques. The AWAXS measurements were performed at eight different incident photon energies, including some...
0212168v1
2003-10-07
Study of coupling loss on bi-columnar BSCCO/Ag tapes by a.c. susceptibility measurements
Coupling losses were studied in composite tapes containing superconducting material in the form of two separate stacks of densely packed filaments embedded in a metallic matrix of Ag or Ag alloy. This kind of sample geometry is quite favorable for studying the coupling currents and in particular the role of superconduc...
0310158v1
2004-12-13
Atomistic simulations of dislocation mobility in Al, Ni and Al/Mg alloys
Dislocation velocities and mobilities are studied by Molecular Dynamics simulations for edge and screw dislocations in pure aluminum and nickel, and edge dislocations in Al-2.5%Mg and Al-5.0%Mg random substitutional alloys using EAM potentials. In the pure materials, the velocities of all dislocations are close to line...
0412324v1
2007-08-02
Coarse Grained Density Functional Theories for Metallic Alloys: Generalized Coherent Potential Approximations and Charge Excess Functional Theory
The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA theories are based on a common ansatz for the kinetic part of the Hohenberg-Kohn f...
0708.0340v1
2009-01-28
Strong enhancement of Jc in binary and alloyed in-situ MgB2 wires by a new approach: Cold high pressure densification
Cold high pressure densification (CHPD) is presented as a new way to substantially enhance the critical current density of in situ MgB2 wires at 4.2 and 20 K at fields between 5 and 14 T. The results on two binary MgB2 wires and an alloyed wire with 10 wt.% B4C are presented The strongest enhancement was measured at 20...
0901.4546v1
2011-07-04
MEAM potentials for Al, Si, Mg, Cu, and Fe alloys
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generali...
1107.0544v6
2013-09-12
Theory of local electric polarization and its relation to internal strain: impact on the polarization potential and electronic properties of group-III nitrides
We present a theory of local electric polarization in crystalline solids and apply it to study the case of wurtzite group-III nitrides. We show that a local value of the electric polarization, evaluated at the atomic sites, can be cast in terms of a summation over nearest-neighbor distances and Born effective charges. ...
1309.3309v2
2014-01-16
Engineering the Hardware/Software Interface for Robotic Platforms - A Comparison of Applied Model Checking with Prolog and Alloy
Robotic platforms serve different use cases ranging from experiments for prototyping assistive applications up to embedded systems for realizing cyber-physical systems in various domains. We are using 1:10 scale miniature vehicles as a robotic platform to conduct research in the domain of self-driving cars and collabor...
1401.3985v1
2015-08-03
Structural and ferromagnetic properties of an orthorhombic phase of MnBi stabilized with Rh additions
The article addresses the possibility of alloy elements in MnBi which may modify the thermodynamic stability of the NiAs-type structure without significantly degrading the magnetic properties. The addition of small amounts of Rh and Mn provides an improvement in the thermal stability with some degradation of the magnet...
1508.00473v1
2015-09-15
Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses
When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate $R_c$, the crystalline state is bypassed and an amorphous glassy state forms instead. $R_c$ (or the corresponding critical casting thickness $d_c$) characterizes the glass-forming ability (GFA) of each material. ...
1509.04731v1
2015-09-23
Structural, electronic, and optical properties of $m$-plane InGaN/GaN quantum wells: Insights from experiment and atomistic theory
In this paper we present a detailed analysis of the structural, electronic, and optical properties of an $m$-plane (In,Ga)N/GaN quantum well structure grown by metal organic vapor phase epitaxy. The sample has been structurally characterized by x-ray diffraction, scanning transmission electron microscopy, and 3D atom p...
1509.07099v2
2015-11-17
Spin Dynamics of Complex Oxides, Bismuth-Antimony Alloys, and Bismuth Chalcogenides
This thesis predicts that two types of material families could be a solution to the challenges in spintronics: complex oxides and bismuth based materials. We derive a general approach for constructing an effective spin-orbit Hamiltonian, which applies to all nonmagnetic materials. We also verify this formalism through ...
1511.05276v1
2016-02-12
Spin-dependent recombination in GaAs(1-x)N(x) alloys at oblique magnetic field
We have studied experimentally and theoretically the optical orientation and spin-dependent Shockley-Read-Hall recombination in a semiconductor in a magnetic field at an arbitrary angle between the field and circularly polarized exciting beam. The experiments are performed at room temperature in GaAsN alloys where deep...
1602.04162v2
2016-07-19
Effect of 0.25 and 2.0 MeV He-ion irradiation on short-range ordering in model (EFDA) Fe-Cr alloys
The effect of He+ ion irradiation on a distribution of Cr atoms in model (EFDA) Fe(100-x)Cr(x) (x=5.8, 10.75, 15.15) was studied by means of conversion electrons Mossbauer spectroscopy. The alloys were irradiated to the dose of 1.2E16 ions per cm2 (7.5 dpa) with He+ of 0.25 and 2.0 MeV. The distribution of Cr atoms wit...
1607.05456v2
2018-03-01
Conductance relaxation in GeBiTe - slow thermalization in an open quantum system
This work describes the microstructure and transport properties of GeBiTe films with emphasis on their out-of-equilibrium behavior. Persistent-photoconductivity (PPC), previously studied in the phase-change compound GeSbTe is also quite prominent in this system. Much weaker PPC response is observed in the pure GeTe com...
1803.00564v1
2018-05-24
The Kinetics of Primary Alpha Plate Growth in Titanium Alloys
The kinetics of primary alpha-Ti colony/Widmanstatten plate growth from the beta are examined, comparing model to experiment. The plate growth velocity depends sensitively both on the diffusivity D(T) of the rate-limiting species and on the supersaturation around the growing plate. These result in a maxima in growth ve...
1805.09885v2
2018-07-09
SiAl Alloy Feedhorn Arrays: Material Properties, Feedhorn Design, and Astrophysical Applications
We present here a study of the use of the SiAl alloy CE7 for the packaging of silicon devices at cryogenic temperatures. We report on the development of baseplates and feedhorn arrays for millimeter wave bolometric detectors for astrophysics. Existing interfaces to such detectors are typically made either of metals, wh...
1807.03398v1
2018-07-11
Segregation assisted grain boundary precipitation in a model Al-Zn-Mg-Cu alloy
Understanding the composition evolution of grain boundaries and grain boundary precipitation at near-atomic scale in aluminum alloys is crucial to tailor mechanical properties and to increase resistance to corrosion and stress corrosion cracking. Here, we elucidate the sequence of precipitation on grain boundaries in c...
1807.03996v1
2012-09-18
Nuclear quadrupole interactions of 111In/Cd solute atoms in a series of rare-earth palladium alloys
Nuclear quadrupole interactions were measured at 111In/Cd probe atoms in rare-earth palladium phases RPd3 having the L12 structure using the technique of perturbed angular correlation of gamma rays (PAC). Measurements were made for pairs of samples having compositions of the Pd-poorer and Pd-rich boundaries of the RPd3...
1209.3822v3
2018-08-08
A Correlative Four-Dimensional Study of Phase Separation at the Subnanoscale to Nanoscale of a Ni-Al Alloy
The temporal evolution of ordered gamma prime (L12)-precipitates precipitating in a disordered gamma(f.c.c.) matrix is studied in extensive detail for a Ni-12.5 Al at.% alloy aged at 823 K (550 oC), for times ranging from 0.08 to 4096 h. Three-dimensional atom-probe tomography (3-D APT) results are compared to monovaca...
1808.02629v2
2022-02-04
Microstructural pattern formation during liquid metal dealloying: Phase-field simulations and theoretical analyses
In recent years, liquid metal dealloying (LMD) has emerged as a promising material processing method to generate micro and nano-scale bicontinuous or porous structures. Most previous studies focused on the experimental characterization of the dealloying process and on the properties of the dealloyed materials, leaving ...
2202.01984v2
2022-03-28
The effect of $f$-$c$ hybridization on the $γ\rightarrowα$ phase transition of cerium studied by lanthanum doping
The hybridization between the localized 4$f$ level ($f$) with conduction ($c$) states in $\gamma$-Ce upon cooling has been previously revealed in single crystalline thin films experimentally and theoretically, whereas its influence on the $\gamma\rightarrow\alpha$ phase transition was not explicitly verified, due to th...
2203.14490v1
2017-02-07
Annealing of Au, Ag and Au-Ag alloy nanoparticle arrays on GaAs (100) and (111)B
Part of developing new strategies for fabrications of nanowire structures involves in many cases the aid of metal nanoparticles (NPs). It is highly beneficial if one can define both diameter and position of the initial NPs and make well-defined nanowire arrays. This sets additional requirement on the NPs with respect t...
1702.01990v1
2017-10-25
High-temperature cyclic oxidation kinetics and microstructural transition mechanisms of Ti-6Al-4V composites reinforced with hybrid (TiC+TiB) networks
The microstructural features and high-temperature oxidation resistance of hybrid (TiC+TiB) networks reinforced Ti-6Al-4V composites were investigated after fabricated with reaction hot pressing technique. The inhomogeneous distribution of hybrid reinforcers resulted in a sort of stress-induced grain refinement for {\al...
1710.09315v1
2019-08-21
Fatigue-resistant high-performance elastocaloric materials via additive manufacturing
Elastocaloric cooling, which exploits the latent heat released and absorbed as stress-induced phase transformations are reversibly cycled in shape memory alloys, has recently emerged as a frontrunner in non-vapor-compression cooling technologies. The intrinsically high thermodynamic efficiency of elastocaloric material...
1908.07900v1
2019-08-27
A combinatorial guide to phase formation and surface passivation of tungsten titanium oxide prepared by thermal oxidation
TiO$_2$ and WO$_3$ are two of the most important earth-abundant electronic materials with applications in countless industries. Recently alloys of WO$_3$ and TiO$_2$ have been investigated leading to improvements of key performance indicators for a variety of applications ranging from photo-electrochemical water splitt...
1908.10067v1
2020-09-05
Corrosion Resistance of Sulfur-Selenium Alloy Coatings
Despite decades of research, metallic corrosion remains a long-standing challenge in many engineering applications. Specifically, designing a material that can resist corrosion both in abiotic as well as biotic environments remains elusive. Here we design a lightweight sulfur-selenium (S-Se) alloy with high stiffness a...
2009.02451v1
2020-09-15
Atomistic Modelling of Functionally Graded Cu-Ni Alloy and its Implication on the Mechanical Properties of Nanowires
Functionally graded materials (FGM) eliminate the stress singularity in the interface between two different materials and therefore have a wide range of applications in high temperature environments such as engines, nuclear reactors, spacecrafts etc. Therefore, it is essential to study the mechanical properties of diff...
2009.06873v1
2020-10-09
Understanding Cu Incorporation in the $\mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ Structure using Resonant X-ray Diffraction
The ability to control carrier concentration based on the extent of Cu solubility in the $\mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ alloy compound (where 0 $\leq$ x $\leq$ 1) makes $\mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ an interesting case study in the field of thermoelectrics. While Cu clearly plays a role in this process, it is unkn...
2010.04784v1
2020-12-11
Improving fretting corrosion resistance of CoCrMo alloy with TiSiN and ZrN coatings for orthopedic applications
Total hip replacement is the most effective treatment for late stage osteoarthritis. However, adverse local tissue reactions (ALTRs) associated with fretting corrosion have been observed in patients with modular total hip implants. The purpose of this study is to increase the fretting corrosion resistance of the CoCrMo...
2012.06614v1
2020-12-05
Machine Learning and Data Analytics for Design and Manufacturing of High-Entropy Materials Exhibiting Mechanical or Fatigue Properties of Interest
This chapter presents an innovative framework for the application of machine learning and data analytics for the identification of alloys or composites exhibiting certain desired properties of interest. The main focus is on alloys and composites with large composition spaces for structural materials. Such alloys or com...
2012.07583v1
2021-02-02
First principles model for voids decorated by transmutation solutes: Short-range order effects and application to neutron irradiated tungsten
Understanding how properties of materials change due to nuclear transmutations is a major challenge for the design of structural components for a fusion power plant. In this study, by combining a first-principles matrix Hamiltonian approach with thermodynamic integration we investigate quasi-steady state configurations...
2102.01614v1
2021-02-13
Atomic-scale investigation of the irradiation-resistant effect of symmetric tilt grain boundaries of Fe-Ni-Cr alloy
In this paper, the Fe-20Ni-25Cr alloy that is used for fuel cladding or pressure vessels with various grain boundaries (GBs) was investigated by employing molecular dynamics simulations. The bi-crystals comprised of {\Sigma}3(111), {\Sigma}3(112), {\Sigma}9(114), {\Sigma}11(113), {\Sigma}19(116), and {\Sigma}17(223) ty...
2102.06907v1
2021-02-19
Thermal and Oxidation Stability of Ti$_x$W$_{1-x}$ Diffusion Barriers Investigated by Soft and Hard X-ray Photoelectron Spectroscopy
The binary alloy of titanium-tungsten (TiW) is an established diffusion barrier in high-power semiconductor devices, owing to its ability to suppress the diffusion of copper from the metallisation scheme into the surrounding silicon substructure. However, little is known about the response of TiW to high temperature ev...
2102.09845v1
2021-04-22
An End-to-End Computer Vision Methodology for Quantitative Metallography
Metallography is crucial for a proper assessment of material's properties. It involves mainly the investigation of spatial distribution of grains and the occurrence and characteristics of inclusions or precipitates. This work presents an holistic artificial intelligence model for Anomaly Detection that automatically qu...
2104.11159v3
2021-08-31
Toward 100% Spin-Orbit Torque Efficiency with High Spin-Orbital Hall Conductivity Pt-Cr Alloys
5d transition metal Pt is the canonical spin Hall material for efficient generation of spin-orbit torques (SOTs) in Pt/ferromagnetic layer (FM) heterostructures. However, for a long while with tremendous engineering endeavors, the damping-like SOT efficiencies (${\xi}_{DL}$) of Pt and Pt alloys have still been limited ...
2108.13857v3
2021-10-10
Precipitation in lean Mg-Zn-Ca alloys
While lean Mg-Zn-Ca alloys are promising materials for temporary implants, questions remain on the impact of Zn and Ca. In this context, the precipitation in Mg-1.5Zn-0.25Ca (ZX20, in wt.%) was investigated upon linear heating from about room temperature to 400 C, with a particular focus on the debated ternary precipit...
2110.04895v1
2021-10-23
Robust evidence for the stabilization of the premartensite phase in Ni-Mn-In magnetic shape memory alloys by chemical pressure
The thermodynamic stability of the premartensite (PM) phase has been a topic of extensive investigation in shape memory alloys as it affects the main martensite phase transition and the related physical properties. In general, the PM phase is stable over a rather narrow temperature-composition range. We present here ev...
2110.12154v2
2021-11-01
A New Class of Alumina-Forming Superalloy for 3D Printing
A new class of crack-resistant nickel-based superalloy containing high $\gamma^\prime$ fraction is studied for the laser-powder bed fusion (L-PBF) process. The effects of the (Nb+Ta)/Al ratio is emphasised, a strategy that is shown to confer excellent low-temperature strength whilst maintaining oxidation resistance at ...
2111.01049v1
2021-11-04
Phase-transition-induced giant Thomson effect for thermoelectric cooling
The Seebeck and Peltier effects have been widely studied and used in various thermoelectric technologies, including thermal energy harvesting and solid-state heat pumps. However, basic and applied studies on the Thomson effect, another fundamental thermoelectric effect in conductors, are limited despite the fact that t...
2111.02707v2
2022-01-10
Alloyed B-(AlxGa1-x)2O3 bulk Czochralski single B-(Al0.1Ga0.9)2O3 and polycrystals B-(Al0.33Ga0.66)2O3, B-(Al0.5Ga0.5)2O3), and property trends
In this work, bulk Czochralski-grown single crystals of 10 mol. % Al2O3 alloyed B-Ga2O3 - monoclinic 10% AGO or B-(Al0.1Ga0.9)2O3 - are obtained, which show +0.20 eV increase in the bandgap compared with unintentionally doped B-Ga2O3. Further, growths of 33% AGO - B-(Al0.33Ga0.67)2O3 - and 50% AGO - B-(Al0.5Ga0.5)2O3 o...
2201.03673v2
2022-05-06
Co-evolution of point defects and Cr-rich nano-phase in binary Fe-20 at.% Cr alloy: A comprehensive investigation using positron annihilation spectroscopy and atom probe tomography
The role of point defects in temporal evolution of Cr-rich alpha-prime phase separation in binary Fe-20 at.% Cr alloy is elucidated by intercepting the long term (upto 1000 h at 773 K) aging at regular intervals and probing by a combination of atom probe tomography (APT) and positron annihilation spectroscopy (PAS). Si...
2205.03434v1
2022-06-08
Combined modeling and experimental characterization of Mn segregation and spinodal decomposition along dislocation lines in Fe-Mn alloys
Mn enrichment at dislocations in Fe-Mn alloys due to segregation and spinodal decomposition along the dislocation line is studied via modeling and experimental characterization. To model these phenomena, both finite-deformation microscopic phase-field chemomechanics (MPFCM) and Monte Carlo molecular dynamics (MCMD) are...
2206.03767v1
2022-07-07
Investigations on the multi-sector hard X-Band Structures
The development of high gradient accelerating structures is one of the leading activities of the accelerator community. In the technological research of new construction methods for these devices, high-power testing is a critical step for the verification of their viability. Recent experiments showed that accelerating ...
2207.03601v1
2022-10-22
Dislocation plasticity in equiatomic NiCoCr alloys: The effect of short-range order
Equiatomic NiCoCr solid solutions have been recently shown to display exceptional mechanical properties, that have been suggested to be linked to nanostructural short-range order (SRO) features that may arise from thermal treatments, such as annealing or/and aging. Here, we use hybrid Monte Carlo-Molecular Dynamics sim...
2210.12512v1
2022-11-10
Phase formation in CrFeCoNi nitride thin films
As a single-phase alloy, CrFeCoNi is a face centered cubic (fcc) material related to the archetypical high-entropy Cantor alloy CrFeCoNiMn. For thin films, CrFeCoNi of approximately equimolar composition tends to assume an fcc structure when grown at room temperature by magnetron sputtering. However, the single-phase s...
2211.05471v1
2023-01-04
An efficient and quantitative phase-field model for elastically heterogeneous two-phase solids based on a partial rank-one homogenization scheme
This paper presents an efficient and quantitative phase-field model for elastically heterogeneous alloys that ensures the two mechanical compatibilities$\unicode{x2014}$static and kinematic, in conjunction with chemical equilibrium within the interfacial region. Our model contrasts with existing phase-field models that...
2301.01746v1
2023-03-03
Vibrational and mechanical properties of the highly mismatched (Cd,Be)Te semiconductor alloy : Experiment and ab initio calculations
The (Cd, Be)Te semiconductor alloy that exhibits a dramatic mismatch in bond covalency and stiffness clarifying its vibrational and mechanical properties is used as a benchmark to test the limits of the percolation model (PM) worked out to explain the complex Raman spectra of the related but less contrasted (Zn, Be) ch...
2303.01780v1
2023-09-25
Rapid Quantification of Dynamic and Spall Strength of Metals Across Strain Rates
The response of metals and their microstructures under extreme dynamic conditions can be markedly different from that under quasistatic conditions. Traditionally, high strain rates and shock stresses are measured using cumbersome and expensive methods such as the Kolsky bar or large spall experiments. These methods are...
2309.14296v1
2023-09-30
The Impact of Cooling Rate on the Tensile and Cyclic Stress-Strain Characteristics of Different Solder Alloys at Nanoscale
In recent years, lead-free solder alloys based on tin, silver, or copper have gained popularity over lead-based solder alloys due to their improved mechanical and electrical properties and their non-toxic nature. In our previous studies, we examined the stress-strain behavior of SAC305 under varying cooling rates. This...
2310.00440v2
2023-10-19
Limits of dispersoid size and number density in oxide dispersion strengthened alloys fabricated with powder bed fusion-laser beam
Previous work on additively-manufactured oxide dispersion strengthened alloys focused on experimental approaches, resulting in larger dispersoid sizes and lower number densities than can be achieved with conventional powder metallurgy. To improve the as-fabricated microstructure, this work integrates experiments with a...
2310.12416v3
2023-10-23
Mass uptake during oxidation of metallic alloys: literature data collection, analysis, and FAIR sharing
The area-normalized change of mass ($\Delta$m/A) with time during the oxidation of metallic alloys is commonly used to assess oxidation resistance. Analyses of such data can also aid in evaluating underlying oxidation mechanisms. We performed an exhaustive literature search and digitized normalized mass change vs. time...
2310.15083v1
2024-01-12
Rapid screening of molecular beam epitaxy conditions for monoclinic (InxGa1-x)2O3 alloys
Molecular beam epitaxy is one of the highest quality growth methods, capable of achieving theoretical material property limits and unprecedented device performance. However, such ultimate quality usually comes at the cost of painstaking optimization of synthesis conditions and slow experimental iteration rates. Here we...
2401.06606v1
2006-06-20
Experimental evidence for magnetorotational instability in a helical magnetic field
A recent paper [R. Hollerbach and G. Rudiger, Phys. Rev. Lett. 95, 124501 (2005)] has shown that the threshold for the onset of the magnetorotational instability (MRI) in a Taylor-Couette flow is dramatically reduced if both axial and azimuthal magnetic fields are imposed. In agreement with this prediction, we present ...
0606473v1
2007-01-02
Experiments on the magnetorotational instability in helical magnetic fields
The magnetorotational instability (MRI) plays a key role in the formation of stars and black holes, by enabling outward angular momentum transport in accretion disks. The use of combined axial and azimuthal magnetic fields allows the investigation of this effect in liquid metal flows at moderate Reynolds and Hartmann n...
0701030v1
1993-10-21
An Aggregation Model for Electrochemical Depostition and its Application to Cop Dendritic Growth
We introduce an aggregation model for general electrochemical deposition experiments. Its most relevant feature is that it includes the overall effect of strong applied electric fields and therefore applies to non-equilibrium situations. We compare our model to experiments on CoP dendritic growth with very good agreeme...
9310051v1
1994-05-12
Flow equations for the Anderson Hamiltonian
Using a continuous unitary transformation recently proposed by Wegner \cite{Wegner} together with an approximation that neglects irrelevant contributions, we obtain flow equations for Hamiltonians. These flow equations yield a diagonal or almost diagonal Hamiltonian. As an example we investigate the Anderson Hamiltonia...
9405034v2
1994-06-02
Magetic softening of Young's modulus of amorphous Fe90Zr10
The Young's modulus and the internal friction of amorphous Fe$_{90}$Zr$_{10}$ alloy were measured near the Curie temperature using the vibrating reed technique. The modulus shows softening around $T_c\approx 227K$ and the internal friction undergoes drastic increase at $T_c$. It is found that both the Young's modulus a...
9406008v1
1994-07-25
Magnetic phase diagram of the Hubbard model
The competition between commensurate and incommensurate spin-density-wave phases in the infinite-dimensional single-band Hubbard model is examined with quantum Monte Carlo simulation and strong and weak coupling approximations. Quantum fluctuations modify the weak-coupling phase diagram by factors of order unity and pr...
9407101v1
1995-09-01
Optical properties of arrays of quantum dots with internal disorder
Optical properties of large arrays of isolated quantum dots are discussed in order to interpret the existent photoluminescence data. The presented theory explains the large observed shift between the lowest emission and absorption energies as the average distance between the ground and first excited states of the dots....
9508149v1
1995-11-10
Quantitative Analysis of a Fracture Surface by Atomic Force Microscopy
The fracture surface of a Ti3Al-based alloy is studied using both an atomic force microscope and a standard scanning electron microscope. Results are shown to be quantitatively comparable. Two fracture regimes are observed. It is shown in particular that the roughness index characterizing the small lengthscales regime ...
9511048v2
1996-04-05
Magnetic Phase Diagram of Hubbard Model in Three Dimensions: the Second-Order Local Approximation
A local, second-order (truncated) approximation is applied to the Hubbard model in three dimensions. Lowering the temperature, at half-filling, the paramagnetic ground state becomes unstable towards the formation of a commensurate spin-density-wave (SDW) state (antiferromagnetism) and sufficiently far away from half-fi...
9604039v1
1996-07-02
Gap States in Dilute Magnetic Alloy Superconductors
We study states in the superconducting gap induced by magnetic impurities using self-consistent quantum Monte Carlo with maximum entropy and formally exact analytic continuation methods. The magnetic impurity susceptibility has different characteristics for $T_{0} \alt T_{c0}$ and $T_{0} \agt T_{c0}$ ($T_{0}$: Kondo te...
9607012v1
1996-07-08
Scaling Properties of Localization Length in 1D Paired Correlated Binary Alloys of Finite Size
We study scaling properties of the localized eigenstates of the random dimer model in which pairs of local site energies are assigned at random in a one dimensional disordered tight-binding model. We use both the transfer matrix method and the direct diagonalization of the Hamiltonian in order to find how the localizat...
9607055v1
1996-09-05
Nonuniversal scaling behavior of Barkhausen noise
We simulate Barkhausen avalanches on fractal clusters in a two-dimensional diluted Ising ferromagnet with an effective Gaussian random field. We vary the concentration of defect sites $c$ and find a scaling region for moderate disorder, where the distribution of avalanche sizes has the form $D(s,c,L) = s^{-(1+\tau (c))...
9609050v1
1996-12-04
Dynamics of Electrons in Graded Semiconductors
I present a theory of electron dynamics in semiconductors with slowly varying composition. I show that the frequency-dependent conductivity, required for the description of transport and optical properties, can be obtained from a knowledge of the band structures and momentum matrix elements of homogeneous semiconductor...
9612049v1