SiC短程结构的分子动力学模拟.pdf

2004 6 ——SiC Molecular Dynamic Simulation of Electronic Function Materials the Simulation of SiC’s Structer 430074 Tersoff SiC NEV SiC NTV “” Tersoff Abstract The structure of SiC crystal is simulated with molecular dynamics, and the Tersoff Potentials is used in this simulation. The NEV system is calculated by Leap-Frog Method. The temperature, the radial distributing function, and the band angles in different steps is stimulated in condition of compatible steps and step length. The result shows that SiC keeps cubic zinc sulfide structure of long-distance order in normal temperature. Leap-Frog Method is not appropriate in MD simulation of NTV system. The “Four-Digit Disasters” is due to the cumulations of the integral errors. Key Words Molecular Dynamics; Tersoff Potential; Leap-Frog Method SiC,2200k,. SiC SiC , SiC [1] 1985 Stillinger-Weber [1] [2] SiCSi GaAsGaPInPWBS SiCC-N AIN ZnSe [3] SiC [3] 1[5] Tersoff E Vij 1 E ∑Ei 2 ∑Vij ( 1) i i≠j Vij f c (ri