Interatomic potential for Si-O systems using Tersoff parameterization
Interatomic potential for Si-O systems using Tersoff parameterization
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DOI：
10.1016/j.commatsci.2006.06.010
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发表时间：
2007-04-01
影响因子：
3.3
通讯作者：
Shintani, Akira
中科院分区：
文献类型：
--
作者：
Munetoh, Shinji;Motooka, Teruaki;Shintani, Akira
本文提出了一套用于研究Si-O体系结构性质的Tersoff势参数。根据小分子的从头计算和α-石英的实验数据确定了势参数。用新势计算了各种二氧化硅多晶型物的结构性质，与实验数据和从头算结果吻合较好。此外，我们已经准备二氧化硅玻璃使用分子动力学（MD）模拟快速淬火熔融二氧化硅。分子动力学模拟得到的SiO2玻璃的径向分布函数和声子态密度与实验结果吻合得很好。(c)2006 Elsevier B. V.保留所有权利。
A parameter set for Tersoff potential has been developed to investigate the structural properties of Si-O systems. The potential parameters have been determined based on ab initio calculations of small molecules and the experimental data of a-quartz. The structural properties of various silica polymorphs calculated by using the new potential were in good agreement with their experimental data and ab initio calculation results. Furthermore, we have prepared SiO2 glass using molecular dynamics (MD) simulations by rapid quenching of melted SiO2. The radial distribution function and phonon density of states of SiO2 glass generated by MD simulation were in excellent agreement with those of SiO2 glass obtained experimentally. (c) 2006 Elsevier B.V. All rights reserved.