Crystallization of FCC and BCC Liquid Metals Studied by Molecular Dynamics Simulation

Abstract

The atomic structure variations on cooling, vitrification and crystallization processes in liquid metals face centered cubic (FCC) Cu are simulated in the present work in comparison with body centered cubic (BCC) Fe. The process is done on continuous cooling and isothermal annealing using a classical molecular-dynamics computer simulation procedure with an embedded-atom method potential at constant pressure. The structural changes are monitored with direct structure observation in the simulation cells containing from about 100 k to 1 M atoms. The crystallization process is analyzed under isothermal conditions by monitoring density and energy variation as a function of time. A common-neighbor cluster analysis is performed. The results of thermodynamic calculations on estimating the energy barrier for crystal nucleation and a critical nucleus size are compared with those obtained from simulation. The differences in crystallization of an FCC and a BCC metal are discussed.

Keywords

• atomic structure
• vitrification
• crystallization
• molecular-dynamics computer simulation