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Interatomic potential for Si-O systems using Tersoff parameterization
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DOI：10.1016/j.commatsci.2006.06.010.png)
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摘要
En 中文
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.
Keyword:
crystal structure
computer simulation
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期刊
IF:
3.3
论文数:
1.4W
被引数:
4.2W
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