Novel Interatomic Potential Energy Function for Si, O Mixed Systems
Novel Interatomic Potential Energy Function for Si, O Mixed Systems
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DOI：
10.1143/jjap.38.l366
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发表时间：
1999-04
影响因子：
1.5
通讯作者：
Takanobu Watanabe;H. Fujiwara;Hidekazu Noguchi;T. Hoshino;I. Ohdomari
中科院分区：
文献类型：
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作者：
Takanobu Watanabe;H. Fujiwara;Hidekazu Noguchi;T. Hoshino;I. Ohdomari
针对从二氧化硅到硅晶体由硅和氧原子组成的凝聚态系统，提出了一种新的原子间势能函数。该势能函数是对斯蒂林格 - 韦伯势的扩展，后者最初是为纯硅系统设计的。势能函数中的所有参数都是基于对小团簇的从头算分子轨道计算确定的。在没有对经验数据进行任何调整的情况下，正确地重现了五种二氧化硅多晶型物的稳定性顺序。这种势能使得在普通工作站计算机上对二氧化硅/硅界面结构进行大规模建模成为可能。
A novel interatomic potential energy function is proposed for condensed systems composed of silicon and oxygen atoms, from SiO2 to Si crystal. The potential function is an extension of the Stillinger-Weber potential, which was originally designed for pure Si systems. All parameters in the potential function were determined based on ab initio molecular orbital calculations of small clusters. Without any adjustment to empirical data, the order of stability of five silica polymorphs is correctly reproduced. This potential realizes a large-scale modeling of SiO2/Si interface structures on average workstation computers.