Simple optimized Brenner potential for thermodynamic properties of diamond
文献类型:期刊论文
作者 | Liu F(刘峰)![]() ![]() ![]() |
刊名 | Philosophical Magazine
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出版日期 | 2012 |
卷号 | 92期号:4页码:500-515 |
关键词 | incorporating interatomic potentials quasi-continuum method wall carbon nanotubes force-field fracture nucleation thermal-expansion hydrocarbons energy equilibria simulation lattice wave theory thermodynamic properties optimized brenner potential diamond finite temperature |
ISSN号 | 1478-6435 |
中文摘要 | We have examined the commonly used Brenner potentials in the context of the thermodynamic properties of diamond. A simple optimized Brenner potential is proposed that provides very good predictions of the thermodynamic properties of diamond. It is shown that, compared to the experimental data, the lattice wave theory of molecular dynamics (LWT) with this optimized Brenner potential can accurately predict the temperature dependence of specific heat, lattice constant, Grüneisen parameters and coefficient of thermal expansion (CTE) of diamond. |
学科主题 | 损伤、破坏机理和微结构演化 |
分类号 | 一类 |
收录类别 | SCI ; EI |
原文出处 | http://dx.doi.org/10.1080/14786435.2011.616868 |
语种 | 英语 |
WOS记录号 | WOS:000302463900007 |
公开日期 | 2012-12-04 |
源URL | [http://dspace.imech.ac.cn/handle/311007/45750] ![]() |
专题 | 力学研究所_非线性力学国家重点实验室 |
推荐引用方式 GB/T 7714 | Liu F,Tang QH,Shang BS,et al. Simple optimized Brenner potential for thermodynamic properties of diamond[J]. Philosophical Magazine,2012,92(4):500-515. |
APA | Liu F,Tang QH,Shang BS,&Wang TC.(2012).Simple optimized Brenner potential for thermodynamic properties of diamond.Philosophical Magazine,92(4),500-515. |
MLA | Liu F,et al."Simple optimized Brenner potential for thermodynamic properties of diamond".Philosophical Magazine 92.4(2012):500-515. |
入库方式: OAI收割
来源:力学研究所
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