Related papers: Ab-initio molecular dynamics simulation of hydroge…
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…
We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…
The occurrence of bcc-fcc ($\alpha$-$\gamma$) and fcc-bcc ($\gamma$-$\delta$) phase transitions in magnetic iron stems from the interplay between magnetic excitations and lattice vibrations. However, this fact has never been proven by a…
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…
At low temperatures (10 K), hydrogen atoms can diffuse quickly on grain ice mantles and frequently encounter hydrogen molecules, which cover a notable fraction of grain surface. The desorption energy of H atoms on H2 substrates is much less…
This study focuses on trying to understand the flow of argon inside carbon nanotubes. The methodology of molecular dynamics and its implementation as a tool to effectively model fluid flows inside nanocomponents is established, followed by…
Hydrogen embrittlement mechanisms of steels have been studied for several decades. Understanding hydrogen diffusion behavior in steels is crucial towards both developing predictive models for hydrogen embrittlement and identifying…
The reduction of iron ore with carbon-carriers is one of the largest sources of greenhouse gas emissions in the industry, motivating global activities to replace the coke-based blast furnace reduction by hydrogen-based direct reduction…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Using previous experimental data of diffusion in metallic alloys, we obtain real values for an interpolation parameter introduced in a mean-field theory for diffusion with interaction. Values of order 1 were found as expected, finding…
In this paper, we present new models of germanium selenide chalcogenide glasses heavily doped with silver. The models were readily obtained with ab initio molecular dynamics and their structure agrees closely with diffraction measurements.…
It has been recently shown that one can understand the Prigogine-Defay ratio at the glass transition in terms of freezing into one of the many inherent states of the undercooled liquid. In the present paper, the treatment is extended to the…
Hydrodynamical SPH simulations of galaxy clusters are used to investigate the metal enrichment of the intracluster medium. The final metallicity abundances of the simulated clusters are determined according to the numerical resolution and a…
We study Coulomb drag between an active layer with a clean electron liquid and a passive layer with a pinned electron lattice in the regime of fast intralayer equilibration. Such a two-fluid system offers an experimentally realizable way to…
The temperatures of interstellar dust grains are analyzed using stochastic simulations, taking into account the grain composition and size and the discreteness of the photon flux. [...] The distribution of grain temperatures is calculated…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
The coefficient of diffusion of hydrogen in crystalline silicon is calculated using tight-binding molecular dynamics. Our results are in good quantitative agreement with an earlier study by Panzarini and Colombo [Phys. Rev. Lett. 73, 1636…
Antiferroelectric liquid crystals can be considered as a promising alternative to nematic mixtures in the area of microdisplays. Switching behaviour of the molecules has been modelled as two adjacent smectic layers. However, some studies…