相关论文: Spontaneous alloying in binary metal microclusters…

On the basis of general theoretical results developed previously in [I. M. Sokolov et al., J. Exp. Theor. Phys. 112, 246 (2011)], we analyze spontaneous decay of a single atom inside cold atomic clouds under conditions when the averaged…

In this paper, we study nanoparticles with constituent atoms ranging from dozens to hundreds of them. These types of particles display structural and magnetic properties that strongly depend on the number of constituents N. The metal…

Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…

We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…

Density--functional simulations have been performed on Na$_{55}$, Na$_{92}$ and Na$_{142}$ clusters in order to understand the experimentally observed melting properties [M. Schmidt \textit{et al.}, Nature (London) \textbf{393}, 238…

Transport phenomena are studied for a binary (AB) alloy on a rigid square lattice with nearest-neighbor attraction between unlike particles, assuming a small concentration $c_v$ of vacancies $V$ being present, to which $A(B)$ particles can…

On the basis of local nonequilibrium approach, the one-dimensional model of the solute diffusion during rapid solidification of the binary alloy in the semi-infinite volume is considered. Within the scope of the model it is supposed that…

Single-Atom Alloys (SAAs) are a special class of alloy surface catalysts that offer well defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of…

We present the results of large scale molecular dynamics simulations aimed at understanding the origins of high friction coefficients in pure metals, and their concomitant reduction in alloys and composites. We utilize a series of targeted…

A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…

We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…

Stochastic growth of binary alloys on a weakly interacting substrate is studied by kinetic Monte Carlo simulation. The underlying lattice model relates to fcc alloys, and the kinetics are based on deposition, atomic migration with…

The crystallization of a binary system is investigated in computer model which takes into account a temperature dependence of diffusion coefficient and a nonequilibrium partition of dissolved component of the alloy. The dependence of…

Cryogenic cluster beam experiments have provided crucial insights into the evolution of the metallic state from the atom to the bulk. Surprisingly, one of the most fundamental metallic properties, the ability of a metal to efficiently…

Diffusion of atoms in solids is one of the most fundamental kinetic processes that ultimately governs many materials properties. Here, we report on a combined first-principles and kinetic Monte Carlo study of macroscopic diffusion…

Dynamical properties of a Lennard-Jones binary mixture embedded in an off lattice matrix of soft spheres are studied in the direct space upon supercooling by molecular dynamics simulations. On lowering temperature the smaller particles tend…

It is shown that differences observed between the ionization potentials of the molecular-doped metallic clusters and those corresponding to the bare metallic ones can be explained by a two-step approach of the classical Liquid Drop Model.…

A unique property of metal nanoclusters is the "superatom" shell structure of their delocalized electrons. The electronic shell levels are highly degenerate and therefore represent sharp peaks in the density of states. This can enable…

Additive manufacturing of a single crystalline metallic column is studied using molecular dynamics simulations. In the model, a melt pool is incrementally added and cooled to a target temperature under isobaric conditions to build a…

With density functional theory, studied are the local magnetic moments in Fe-Al alloys depending on concentration and Fe nearest environment. At zero temperature, the system can be in different states: ferromagnetic, antiferromagnetic and…