3C-SiC短程结构的分子动力学模拟

The MD simulation of 3C-SiC short-range structure

采用Tersoff势对晶态3C-SiC结构进行了NEV系综的分子动力学模拟,在合适的步数和步长下选用蛙跳法计算该体系的温度、径向分布函数和键角分布,模拟结果表明常温下3C-SiC晶体保持着长程有序闪锌矿结构。蛙跳法适用于NEV线性系综的计算模拟,而不适用于NTV等非线性系综的恒温分子动力学模拟。最后分析模拟过程中的“四位数灾难”是由积分误差累积所致。

The structure of 3C-SiC crystal with NEV ensemble was simulated by molecular dynamics, using the Tersoff Potentials. The temperature, the radial distributing function, and the band angles in different steps was simulated in condition of suitable steps and step length. The NEV ensemble was calculated by Leap-Frog Method. The results show that 3C-SiC was cubic zinc sulfide structure of long-distance order in room temperature. Furthermore, Leap-Frog Method was suitable for linear ensembles as NEV, not for NTV ensemble. The“Four-Digit Disasters”was due to the cumulations of the integral errors after analysis.