中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Simple optimized Brenner potential for thermodynamic properties of diamond

文献类型:期刊论文

作者Liu F(刘峰); Tang QH(汤奇恒); Shang BS(尚宝双); Wang TC(王自强)
刊名Philosophical Magazine
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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