Duda Y. Accelerated molecular-dynamics simulation of elementary diffusion processes in metals

New approaches to the applications of methods of accelerated molecular-dynamics simulation of elementary processes of diffusion, namely hyperdynamics and temperature-accelerated dynamics, have been developed. To improve the quality of the hyperdynamics method, it is proposed to use such biased potentials of interatomic interaction, the implementation of which leaves the unchanged shape of the surface of the potential energy around the energy minimum of the system. The method of construction of corresponding displaced potentials is developed. For temperature-accelerated dynamics, it is proposed to change the potential of interatomic interaction so that, at elevated temperatures of atomic systems, the normal mode frequencies change by a known preset value. The method of combining the described approaches with accelerated molecular-dynamic simulation of the temperature-accelerated hyperdynamics is developed.