Statistical analysis of homogeneous nucleation of metallic nanoparticles during gas-phase synthesis.

In this work, we set out to develop a model of gas-phase nucleation in a mixture of copper and argon atoms, which can be further used for analysing macro-systems. Processes occurring at the atomic level are described using coefficients obtained by statistical analysis of molecular dynamic (MD) data on interactions of metal clusters with metal and argon atoms. The MD simulation results are compared with those obtained using the proposed macroscopic model.

Ab initio molecular dynamics and high-dimensional neural network potential study of VZrNbHfTa melt.

The structural and dynamics properties of melts are directly related to their solidification processes, and consequently to the properties of as-cast solid alloys. Ab initio molecular dynamics (AIMD) is a powerful tool that can study both of these factors. However, the main disadvantage of this method is its low performance which is critical for simulation of the multicomponent liquids.

Analysis of the electronic structure of liquid rubidium by the methods of ab initio molecular dynamics, linear muffin-tin orbitals and recursion.

It is well known that liquid rubidium shows some unusual properties at low densities. The ab initio SIESTA package and the supercell technique within the linear muffin-tin orbital method were used to investigate this phenomenon. Electronic structures of liquid rubidium at different temperatures from the melting point up to the critical point were obtained.