APPLICATION OF MOLECULAR DYNAMICS METHOD TO THE SIMULATION OF CRYSTALLIZATION, MELTING AND VITRIFICATION OF Fe_(95)C_5 METALLIC ALLOY

摘要

Structure and phase transitions were investigated by molecular dynamics (MD) method under super-rapid linear heating and cooling of the initial amorphous alloy model Fe_(95)C_5 with average rate ～6.6x10~(11) K/s. Crystallization of model system was observed at the temperature interval 1140/1200 K during the heating with the formation of a carbon solid solution in α-Fe. Melting of the model was carried out at the temperature interval T= 1800/1900 K. Subsequent cooling of the melt leads to the vitrification at the temperature T=1020 K. Within the scope of described activation energy spectrum's model the energy of homogenic formation of crystalline nuclei in the volume of amorphous phase of Fe_(95)C_5 alloy has been calculated (～0.79 eV).