Related papers: A general statistical framework for vacancy and se…
Friction is a major source of energy loss in mechanical devices. This energy loss may be minimized by creating interfaces with extremely reduced friction, i.e. superlubricity. Conventional wisdom holds that incommensurate interface…
Complete computation of turbulent combustion flow involves two separate steps: mapping reaction kinetics to low-dimensional manifolds and looking-up this approximate manifold during CFD run-time to estimate the thermo-chemical state…
Dislocations can climb out of their glide plane by absorbing (or emitting) point defects (vacancies and self-interstitial atoms (SIAs)). In contrast with conservative glide motion, climb relies on the point defects' thermal diffusion and…
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms.…
A recently introduced analytical model for the nuclear density profile[1] is implemented in the Extended Thomas-Fermi (ETF) energy density functional. This allows to (i) shed a new light on the issue of the sign of surface symmetry energy…
Defects are ubiquitous in solids and strongly influence materials' mechanical and functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
Symmetry energy for asymmetric nuclear matter at subsaturation densitieswas investigated in the framework of an isospin-dependent quantum molecular dynamics model.Asingle ratio of neutrons and protons is comparedwith the experimental data…
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is taken also as the thermal bath so that the system thermalizes by collisions…
Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study…
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…
We extend the FE-DMN method to fully coupled thermomechanical two-scale simulations of composite materials. In particular, every Gauss point of the macroscopic finite element model is equipped with a deep material network (DMN). Such a DMN…
In this paper, we developed a thermodynamically consistent approach to account for the Gibbs energy of pure metallic element with thermal vacancy over wide temperature range. Taking body centered cubic (bcc) W for a demonstration, the…
We studied the thermal effects on the behavior of incommensurate solid $^4$He at low temperatures using the path integral Monte Carlo method. Below a certain temperature, depending on the density and the structure of the crystal, the…
Thermodynamic bulk phase diagrams have become the roadmap used by researchers to identify alloy compositions and process conditions that result in novel materials with tailored microstructures. Recent experimental studies show that changes…
The field of complex self-assembly is moving toward the design of multi-particle structures consisting of thousands of distinct building blocks. To exploit the potential benefits of structures with such `addressable complexity,' we need to…
Self consistent quantum approaches are used to study the instabilities of finite nuclear systems. The frequencies of multipole density fluctuations are determined as a function of dilution and temperature, for several isotopes. The spinodal…
In the framework of the relativistic mean field model with Thomas-Fermi approximation, we study the structures of low density nuclear matter in a three-dimensional geometry with reflection symmetry. The numerical accuracy and efficiency are…
Using numerical and analytical calculations we study the structure of vacancies and interstitials in two-dimensional colloidal crystals. In particular, we compare the displacement fields of the defect obtained numerically with the…
Thermoelectric properties of Half Heusler alloys are predicted by adopting an ensemble modelling approach, specifically the stacking model integrated using Random Forest and XGBoost scheme. Leveraging a diverse dataset encompassing thermal…