Related papers: Diffusion and Interdiffusion in Binary Metallic Me…
Recrystallization of glasses is important in a wide range of applications including electronics and reactive materials. Molecular dynamics (MD) has been used to provide an atomic picture of this process, but prior work has neglected the…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
This study explores the impact of temperature on defect dynamics in tungsten, emphasizing its application in nuclear fusion reactors as Plasma Facing Components (PFCs). Through atomistic simulations, the research elucidates the intricate…
As approaching the glass transition, particle motion in liquids becomes highly heterogeneous and regions with virtually no mobility coexist with liquid-like domains. This complex dynamics is believed to be responsible for different…
An analysis of the equations used for modeling thermal arsenic diffusion in silicon has been carried out. It was shown that for arsenic diffusion governed by the vacancy-impurity pairs and the pairs formed due to interaction of impurity…
The solid state interdiffusion in refractory metals and single crystal Si are studied in details by diffusion couple technique. The wide range of application and importance of silicides in various devices are the motivation for these…
The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…
The mechanical behaviors of polycrystalline solids are determined by the interplay between phenomena governed by two different thermodynamic temperatures: the configurational effective temperature that controls the density of dislocations,…
We investigate the mechanisms involved in the thermomigration of interstitial hydrogen in metals. Using irreversible thermodynamics, we develop a comprehensive mechanistic model to capture the controlling effects. Crucially, through…
The enhancement of surface diffusion (DS) over the bulk (DV) in metallic glasses (MGs) is well documented and likely to strongly influence the properties of glasses grown by vapor deposition. Here, we use classical molecular dynamics…
In this work, we have estimated self diffusion coefficients along with the binary diffusion coefficients of mixtures of alkane (methane, ethane, propane and n-butane) in SPC/E water(H$_2$O). Molecular dynamics study of a binary mixture of…
Using the methods of computer modeling this scientific paper studies the special features of diffusion of the particles subjected to the external periodic force in the crystal lattice. The particle motion is described by a Langevin…
In conventional glassformers at sufficiently short times and low enough temperatures, molecules are mutually caged by the intermolecular potential. The fluctuation and dissipation from motion of caged molecules when observed by elastic…
We consider the implications of a phenomenological model self-energy for the charge transport properties of the metallic phase of the overdoped cuprate superconductors. The self-energy is the sum of two terms with characteristic…
We review a self-consistent scheme for modelling trapped weakly-interacting quantum gases at temperatures where the condensate coexists with a significant thermal cloud. This method has been applied to atomic gases by Zaremba, Nikuni, and…
While exciton relaxation in transition metal dichalcogenides (TMDs) has been intensively studied, spatial exciton propagation has received only little attention - in spite of being a key process for optoelectronics and having already shown…
The transport properties of diluted magnetic semiconductors (DMS) are calculated using dynamical mean field theory (DMFT) and Boltzmann transport theory. Within DMFT we study the density of states and the dc-resistivity, which are strongly…
The temperature dependence of the solid-liquid interfacial free energy, {\gamma}, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the…
We performed extensive molecular dynamics (MD) simulations, supplemented by Mode Coupling Theory (MCT) calculations, for the Square Shoulder (SS) model, a purely repulsive potential where the hard-core is complemented by a finite shoulder.…
We present a method for modelling star-forming clouds that combines two different models of the thermal evolution of the interstellar medium (ISM). In the combined model, where the densities are low enough that at least some part of the…