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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)
Source PublicationPhilosophical Magazine
2012
Volume92Issue:4Pages:500-515
ISSN1478-6435
Abstract

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.

KeywordIncorporating 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
Subject Area损伤、破坏机理和微结构演化
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Indexed BySCI ; EI
Language英语
WOS IDWOS:000302463900007
DepartmentLNM固体物理力学
Classification一类
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/45750
Collection非线性力学国家重点实验室
Recommended Citation
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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