Molecular dynamics simulations of beta-SiC using both fixed charge and variable charge models.
In this paper, molecular dynamics simulations have been performed using both fixed charge and variable charge models. In the fixed charge model, partial charges are introduced to Si and C atoms to model the charge transfer observed in first principles studies. The calculated phonon dispersions, elastic constants, and lattice constants are in good accuracy. Variable charge model is also used to obtain geometry and connectivity dependent atomic charges. Our results show that although the variable charge model may not be advantageous in the study of ordered structures, it is important in describing structural disorders such as vacancies.
Ma
Ying
Y
Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan, Hunan 411105, People's Republic of China. yma@xtu.edu.cn
Garofalini
S H
SH