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To elucidate the atomistic diffusion mechanism responsible for the rapid diffusion in alkali halide nano particles, called Spontaneous Mixing, we execute molecular dynamics simulations with empirical models for KCl-KBr, NaCl-NaBr, RbCl-RbBr…
Direct comparison of scanning tunneling microscopy and high resolution core level photo-emission experiments provides a rationale for the mechanism of formation of a two dimensional (2D) binary alloy (1/3 mono-layer (ML) Sn(1-…
Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
Room temperature solute clustering in aluminium alloys, or natural ageing, despite its industrial relevance, is still subject to debate, mostly due to its experimentally challenging nature. To better understand the complex…
We study the coalescence of nanoscale metal clusters in an inert-gas atmosphere using constant-energy molecular dynamics. The coalescence proceeds via atomic diffusion with the release of surface energy raising the temperature. If the…
The growth of binary alloy clusters on a weakly interacting substrate through codeposition of two atomic species is studied by kinetic Monte Carlo simulation. Our model describes salient features of CoPt$_3$-nanoclusters, as obtained…
The adsorption of Ag$_3$ and Ag$_4$ clusters on the $\alpha$-Al$_2$O$_3$(0001) surface is explored with density functional theory. Within each adsorbed cluster, two different cluster-surface interactions are present. We find that silver…
Simulated annealing (SA) was inspired from annealing in metallurgy, a technique involving heating and controlled cooling of a material to increase the size of its crystals and reduce their defects, both are attributes of the material that…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
The consistent and computationally efficient stochastic statistical approach (SSA) is suggested to study kinetics of nucleation and evolution of nano-sized precipitates in alloys. An important parameter of the theory is the size of locally…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
Metal clusters are partway between molecular and bulk systems and thus exhibit special physical and chemical properties. Atoms can rearrange within a cluster to form different structural isomers. Internal degrees of freedom and the…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
We discuss the dependence of self- and interdiffusion coefficients on temperature and composition for two prototypical binary metallic melts, Al-Ni and Zr-Ni, in molecular-dynamics (MD) computer simulations and the mode-coupling theory of…
We study the structural properties and the collective microscopic dynamics of atoms in the amorphous metallic alloy $Ni_{33}Zr_{67}$ at the temperature $T=300K$ by molecular dynamics simulations. The calculated equilibrium structural and…
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…
Microscopic description in the study of immiscibility and segregating properties of liquid metallic binary alloys has gained a renewed scientific and technological interests during the last eight years for the physicists, metallurgists and…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…
Metastable condensed matter typically fluctuates about local energy minima at the femtosecond time scale before transitioning between local minima after nanoseconds or microseconds. This vast scale separation limits the applicability of…