相关论文: Threshold displacement energies in refractory high…
We present here a formulation for the calculation of the configuration-averaged optical conductivity in random alloys. Our formulation is based on the augmented-space theorem introduced by one of us [A. Mookerjee, J. Phys. C: Solid State…
The all-electron exact muffin-tin orbitals method in combination with the coherent-potential appproximation has been employed to investigate the ideal tensile strengths of elemental V, Mo solids and V- and Mo-based random solid solutions.…
We investigate the effect of near threshold resonances in reactive scattering at low energy. We find a general type of anomalous behavior of the cross sections, and illustrate it with a real system (H$_2$ + Cl). For inelastic processes, the…
Conventional crystalline alloys usually possess a low atomic size difference in order to stabilize its crystalline structure. However, in this article, we report a single phase chemically complex alloy which possesses a large atomic size…
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…
The equilibrium vacancy concentration in multi-principal element alloys remains a controversial and nontrivial subject, primarily because of chemical complexity and chemical short-range order (CSRO). Here we derive an exact expression that…
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent alloys is developed. It is based on a combination of…
Transport phenomena are studied for a binary (AB) alloy on a rigid square lattice with nearest-neighbor attraction between unlike particles, assuming a small concentration $c_v$ of vacancies $V$ being present, to which $A(B)$ particles can…
Here we analyze multiple symmetry-inequivalent atomic configurations across the entire composition range of the isovalent and isostructural Mo$_x$W$_{1-x}$S$_2$ alloy using density-functional theory and Monte Carlo simulations. Our results…
The superior properties of high-entropy multi-functional materials are strongly connected with their atomic heterogeneity through many different local atomic interactions. The detailed element-specific studies on a local scale can provide…
Charge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the interaction between edge dislocations and volume misfit plays a…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…
We present theoretical study of ordering phenomena in binary $C_{1-x}B_{x}$, $C_{1-x}N_{x}$ and ternary $B_{x}C_{1-x-y}N_{y}$ alloys forming two-dimensional, graphene-like systems. For calculating energy of big systems (20 000 atoms in the…
The current interest in compositionally complex alloys including so called high entropy alloys has caused renewed interest in the general problem of solute hardening. It has been suggested that this problem can be addressed by treating the…
We employ a machine-learning force field, trained by a neural network (NN) with bispectrum coefficients as descriptors, to investigate the short-range order (SRO) influences on the BCC NbMoTaW alloy strengthening mechanism. The NN…
We investigate the effects of runaway electron current on the dispersion relation of resistive magnetohydrodynamic modes in tokamaks. We present a new theoretical model to derive the dispersion relation, which is based on the asymptotic…
The yield strength plateau of two BCC refractory high entropy alloys (RHEAs) - MoNbTaVW and MoNbTaW was examined through hybrid Monte Carlo and molecular dynamics (MC/MD) simulations. By analyzing atomic diffusivities derived from vacancy…
The stability of an initially one-dimensional electron hole to perturbations varying sinusoidally transverse to its trapping direction is analysed in detail. It is shown that the expected low-frequency eigenmode of the linearized…
High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure-property relationships in these materials has been challenged by the…
Local distortions of the crystal structure and their influence on the electronic structure, electron-phonon interaction, and superconductivity are theoretically studied in the superconducting high-entropy alloy (HEA)…