Improved interatomic potential for stressed Si, O mixed systems
Improved interatomic potential for stressed Si, O mixed systems
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DOI：
10.1016/j.apsusc.2004.05.035
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发表时间：
2004-07
影响因子：
6.7
通讯作者：
Takanobu Watanabe;Daisuke Yamasaki;K. Tatsumura;I. Ohdomari
中科院分区：
文献类型：
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作者：
Takanobu Watanabe;Daisuke Yamasaki;K. Tatsumura;I. Ohdomari
我们提出了 Si、O 混合系统先前原子间势的改进公式。新势的设计是为了通过减少三体项的长程部分引起的不自然位阻，更准确地再现压缩应变 SiO2 结构的结构特性。改进的结果是：(1) SiO2 薄膜中的压应力（之前被高估为 13GPa）降低至 2.7GPa；(2) SiO2 薄膜中 Si-O 对关联函数中的寄生峰消失了。还讨论了传统原子间势的局限性及其解决方案。
We propose an improved formula of a previous interatomic potential for Si, O mixed systems. The new potential is designed so as to more accurately reproduce the structural property of compressively strained SiO2structures, by reducing unnatural steric hindrance caused by a long-range part of a three-body term. As the results of the improvement, (1) compressive stress in SiO2film, which was highly overestimated to be 13GPa by the earlier potential, is reduced to 2.7GPa, and (2) a spurious peak in Si–O pair correlation function of SiO2film disappeared. A limitation of the conventional interatomic potentials and its solution are also discussed.