金红石型氧化物晶体结构与性能的分子动力学研究

Molecular dynamics(MD) study of the physical and structural properties of oxide in rutile

采用分子动力学的方法,利用新的势能模型,对金红石型氧化物TiO2,GeO2和SnO2完整晶体的热性能和随压力变化特性进行计算模拟;在完整晶体中,引入肖特基型点缺陷,以研究和比较两种状态下的差别,井对GeO2-SnO2固溶体的高温固溶状态进行计算模拟。

The molecular dynamics (MD) method is applied to the simulation of the structural and physical properties of the TiO 2, GeO 2 and SnO 2 in rutile with new interatomic potential model. The MD simulations have succeeded in reproducing the structural and physical properties of these, including the crystal structure, the thermal expansivitives and bulk modulus. The optimized crystal structure of TiO 2 with Schottky defects was also simulated. The MD method was further proved successful by its ability to reproduce the observed crystal structure of the GeO 2 - SnO 2 system.