MOLECULAR DYNAMICS SIMULATION CRYSTALLIZATION AND MELTING IRON FILM

摘要

Structure and phase transitions were investigated by molecular dynamics (MD) method using the approximation of Pak-Doyama empirical pair potential under super-rapid linear heating and cooling of the initial amorphous iron film with average rate ～6.6x10~(11) K/s. The bcc crystallization of the model system was found to occur in the temperature interval 1060/1140 K. At the temperature 1620/1720 K the melting of iron film crystalline model was observed. The subsequent cooling of the liquid model resulted in its crystallization in the temperature interval 1020/940 K. In the course of an activation energy spectrum model the energy the crystalline nuclei homogeneous formation in amorphous iron film (～0.7 eV) has been calculated.