基于第一原理拟合Ti,Si,N原子间作用势 |
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引用本文: | 孙士阳,刘学杰,徐平平,贾慧灵,任元. 基于第一原理拟合Ti,Si,N原子间作用势[J]. 原子与分子物理学报, 2012, 29(6): 587-590 |
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作者姓名: | 孙士阳 刘学杰 徐平平 贾慧灵 任元 |
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作者单位: | 内蒙古科技大学;上海交通大学,内蒙古科技大学,内蒙古科技大学,内蒙古科技大学 |
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基金项目: | 内蒙古科技大学创新基金;内蒙古自然科学基金 |
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摘 要: | 为了实现对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。
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关 键 词: | 第一原理计算 作用势 拟合 Ti-Si-N薄膜 |
Based on First-Principles Calculations Fitting Ti,Si,N Atom Interaction Potential |
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Affiliation: | inner mongolia univercity Seience & technology,inner mongolia univercity Seience & technology,inner mongolia univercity Seience & technology |
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Abstract: | 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. |
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Keywords: | first principle calculation Potential fitting Ti-Si-N film |
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