Simple optimized Brenner potential for thermodynamic properties of diamond | |
Liu F(刘峰); Tang QH(汤奇恒); Shang BS(尚宝双); Wang TC(王自强) | |
发表期刊 | Philosophical Magazine |
2012 | |
卷号 | 92期号:4页码:500-515 |
ISSN | 1478-6435 |
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. |
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 |
学科领域 | 损伤、破坏机理和微结构演化 |
URL | 查看原文 |
收录类别 | SCI ; EI |
语种 | 英语 |
WOS记录号 | WOS:000302463900007 |
课题组名称 | LNM固体物理力学 |
论文分区 | 一类 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://dspace.imech.ac.cn/handle/311007/45750 |
专题 | 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. |
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