Molecular-dynamic modeling of processes of heating and melting of metals. Part I. Model and computational algorithm
Molecular-dynamic modeling of physical properties of pure metallic Aluminum is considered. The aim of investigation is the behavior during melting-crystallization phase transformations i.e. during solid-liquid transition. Part I contains mathematical description of the considered problem and development of computational algorithm. Part II contains the results of the computational experiment with the obtained temperature dependencies of several thermo-physical properties of metal. The possibility of formation of highly overheated metastable states of solid phase during rapid heating of Al is confirmed.
molecular dynamics, the interaction potential, thermostat, barostat, the order parameter, temperature, pressure, phase transitions, melting, crystallization
Mathematical modelling in actual problems of science and technics