Visualization of Large-scale Atomic Interactions During the Melting and Crystallization Process

Abstract

Atomic-scale material model capable of melting, crystallization and amorphization has been developed to examine the defect formation and crystal growth processes from melted silicon (Si) based on the ordinary Langevin equations of motion. The developed computer system consists of simulation and visualization part. Simulation supports the large-scale molecular-dynamics (MD) clusters with solid/liquid interface responding interactively to the control parameters such as the temperature gradient and pulling speed. Material behaviour simulation is limited to 10⁴ particle objects representing different atoms. A particle in proposed dynamic system interacts through attractive covalent forces and short-range repulsion forces in all three dimensions. This research was conducted to understand the processes that can control the quality of single-crystal Si grown from the melt by Czochralski crystal puller.