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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…
Very thin elastic sheets, even at zero temperature, exhibit nonlinear elastic response by virtue of their dominant bending modes. Their behavior is even richer at finite temperature. Here we use molecular dynamics (MD) to study the…
We present a stochastic CA modelling approach of corrosion based on spatially separated electrochemical half-reactions, diffusion, acido-basic neutralization in solution and passive properties of the oxide layers. Starting from different…
We consider the interaction of electromagnetic radiation of arbitrary polarization with multi-level atoms in a self-consistent manner, taking into account both spatial and temporal dependencies of local fields. This is done by numerically…
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal…
Magnetic nanoparticles in a colloidal solution self-assemble in various aligned structures, which has a profound influence on the flow behavior. However, the precise role of the microstructure in the development of the rheological response…
Using first principles calculations, we systematically study the elastic stiffness constants, mechanical properties, elastic wave velocities, Debye temperature, melting temperature, and specific heat of several thermodynamically stable…
We report a molecular dynamics simulation of a supercooled simple monatomic glass-forming liquid. It is found that the onset of the supercooled regime results in formation of distinct domains of slow diffusion which are confined to the…
Strongly interacting binary mixtures of superparamagnetic colloidal particles confined to a two-dimensional water-air interface are examined by theory, computer simulation and experiment. The mixture exhibits a partial clustering in…
Several stochastic simulation algorithms (SSAs) have been recently proposed for modelling reaction-diffusion processes in cellular and molecular biology. In this paper, two commonly used SSAs are studied. The first SSA is an on-lattice…
A gold-capped Janus particle suspended in a near-critical binary liquid mixture can self-propel under illumination. We have immobilized such a particle in a narrow channel and studied the nonequilibrium dynamics of a binary solvent around…
Atomic-scale calculations indicate that both stress effects and chemical binding contribute to the redistribution of solute in the presence of vacancy clusters in magnesium alloys. As the size of the vacancy cluster increases, chemical…
Spontaneous emission of an atom (molecule) placed near a nanocylinder of elliptical cross-section of an arbitrary composition is studied. The analytical expressions have been obtained for the radiative and nonradiative channels of…
The self-diffusion of two-dimensional small Ag islands (containing up to $10$ atoms) on Ag(111) surface has been studied using and self-learning kinetic Monte Carlo [J. Phys.: Condens. Matter 24, 354004 (2012)] simulations. A variety of…
Zr and Sc precipitate in aluminum alloys to form the Al\_3Zr\_xSc\_{1-x} compound which, for low supersaturations of the solid solution, exhibits the L1\_2 structure. The aim of the present study is to model at an atomic scale the kinetics…
The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid solutions of all pairs of the constituent elements. However, first…
Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics (MD) simulations utilizing the second nearest neighbor modified embedded atom method (MEAM) potentials. The natural spontaneous homogenous…
The chemical behaviour of single metal atoms largely depends on the local coordination environment, including interactions with the substrate and with the surrounding gas or liquid. However, the key instrumentation for studying such systems…
We present an analytical solution to the two-parabola Landau model, applied to melting of metal particles with sizes in the nanoscale range. The results provide an analytical understanding of the recently observed pseudo-crystalline phase…
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range 6100K >= T >= 2300K as well as glass…