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.