Related papers: Ab-initio molecular dynamics simulation of hydroge…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
A theoretical modeling of the oxygen diffusivity in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the…
We present a general theory of atomic self-diffusion in the vicinity of a Mott metal-insulator transition in fluid metals. Upon decreasing the electron correlation from the Mott insulating phase, the delocalization of electrons gives rise…
Results from a large set of hydrodynamical SPH simulations of galaxy clusters in a flat LCDM cosmology are used to investigate the metal enrichment and heating of the ICM. The physical modeling of the gas includes radiative cooling, star…
Hydrogen uptake into body-centered cubic (bcc) iron as a root cause for subsequent hydrogen embrittlement, is initiated at the surface. In this paper, we quantify how readily H diffuses from the surface into the bulk. We consider a set of…
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The…
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…
In this work, we present an off-lattice Monte Carlo model of accretion and migration of hydrogen atoms on a rough surface of carbon dust grain. The migration of physisorbed atoms by means of thermal diffusion and quantum tunnelling through…
There is a need for numerical models capable of predicting local accumulation of hydrogen near stress concentrators and crack tips to prevent and mitigate hydrogen assisted fracture in steels. The experimental characterisation of trapping…
The diffusivity of hydrogen in cold-rolled pure iron is investigated using permeation and desorption methods. Electrochemical charging, electro-permeation and thermal desorption spectroscopy (TDS) experiments are conducted. Firstly, the…
We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies, then employ…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
Steel is a key structural material because of its considerable strength and ductility. However, when exposed to hydrogen, it is prone to embrittlement. Mechanistic understanding of the origin of hydrogen embrittlement is hampered by the…
The mechanism underlying the long-range interstitial migration of nonequilibrium impurity interstitial species is used to simulate arsenic redistribution in ion implantation. An excellent agreement of the calculated arsenic concentration…
The knowledge of the binding energy of molecules on astrophysically relevant ices can help to obtain an estimate of the desorption rate, i.e. the molecules residence time on the surface. This represents an important parameter for…
We perform three dimensional radiation hydrodynamic simulations of the structure and dynamics of radiation dominated envelopes of massive stars at the location of the iron opacity peak. One dimensional hydrostatic calculations predict an…
A model of the interstitial diffusion of ion-implanted boron during rapid thermal annealing of silicon layers previously amorphized by implantation of germanium has been proposed. It is supposed that the boron interstitials are generated…
Most numerical investigations on the role of magnetic fields in turbulent molecular clouds (MCs) are based on ideal magneto-hydrodynamics (MHD). However, MCs are weakly ionized, so that the time scale required for the magnetic field to…
Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen…