基于第一原理计算拟合Ti,Si,N原子间作用势

Based on first-principles calculations fitting Ti,Si,N atom interaction potential

为了实现时Ti-Si-N纳米薄膜的原子尺度仿真,本文根据第一原理计算结果,采用Morse势对Ti,Si,N之间作用势进行拟合,并利用TiN二维拉伸模型进行验证.拟合结果表明,采用简单作用势拟合第一原理结果,此方法简单有效,为将来对Ti-Si-N纳米复合材料的仿真奠定了基础.

In order to achieve the Ti-Si-N films atomic scale simulation, we use the Morse Potential to fit Ti, Si, N interaction potentials, by the result of the first principle calculation. And we test the potential by the two-dimensional TiN stretching model. Fitting results indicate that the method, which fitting the first principle calculation result by simple pair potential, is a simple and effective. So it is beneficial to the Ti-Si-N nano-materials simulation.