Heat capacity and thermal expansion of metal crystalline materials based on dynamic thermal vibration

doi:10.1007/s00466-018-1632-3

	Heat capacity and thermal expansion of metal crystalline materials based on dynamic thermal vibration
	Zhang, Jieqiong 1; Cui, Junzhi1,2 ; Yang, Zihao 1; Yu, Yifan 2
	2019-05-01
发表期刊	COMPUTATIONAL MECHANICS
ISSN	0178-7675
卷号	63 期号:5 页码:971-984
摘要	A novel approach based on dynamic thermal vibration is proposed to calculate the heat capacity and thermal expansion coefficient (TEC) for metal crystalline materials from 0K to the melting point. The motion of metal atomic clusters is decomposed into structural deformation and thermal vibration. Then thermal vibration equations are established by the fourth-order Taylor expansion of Hamiltonian at the transient structural deformation position (x) over bar. As a result, the thermal vibration frequencies dynamically change with the structural deformation positions and temperatures. A parameter (delta) over bar((x) over bar ,T) is newly introduced to illustrate how the thermal vibration frequencies vary with the temperature T. Besides, the modified temperature-dependent Gruneisen parameter (gamma) over bar((x) over bar ,T) is given. Finally, the formulae of heat capacity and TEC for metal crystalline materials are derived from the dynamic thermal vibration frequencies and (delta) over bar((x) over bar ,T) as well as (gamma) over bar((x) over bar ,T). The numerical results of heat capacity and TEC for metals Cu, Al, Au, Ag, Ni, Pd, Pt and Pb show a temperature dependence and agree well with the experimental data from 0K to the melting point. This work suggests an efficient approach to calculate thermodynamic properties of metal materials for a wide range of temperatures, up to the melting point.
关键词	Metal crystalline materials Heat capacity Thermal expansion coefficient Dynamic thermal vibration Temperature dependence
DOI	10.1007/s00466-018-1632-3
语种	英语
资助项目	National Key Research and Development Program of China[2016YFB1 100602] ; National Natural Science Foundation of China[51739007] ; National Natural Science Foundation of China[11501449] ; Fundamental Research Funds for the Central Universities[3102017zy043] ; China Postdoctoral Science Foundation[2018M633569]
WOS研究方向	Mathematics ; Mechanics
WOS类目	Mathematics, Interdisciplinary Applications ; Mechanics
WOS记录号	WOS:000463666600010
出版者	SPRINGER
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/34518
专题	计算数学与科学工程计算研究所
通讯作者	Zhang, Jieqiong; Yang, Zihao
作者单位	1.Northwestern Polytech Univ, Dept Appl Math, Xian 710072, Peoples R China 2.Chinese Acad Sci, Acad Math & Syst Sci, LSEC, ICMSEC, Beijing 100090, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Jieqiong,Cui, Junzhi,Yang, Zihao,et al. Heat capacity and thermal expansion of metal crystalline materials based on dynamic thermal vibration[J]. COMPUTATIONAL MECHANICS,2019,63(5):971-984.
APA	Zhang, Jieqiong,Cui, Junzhi,Yang, Zihao,&Yu, Yifan.(2019).Heat capacity and thermal expansion of metal crystalline materials based on dynamic thermal vibration.COMPUTATIONAL MECHANICS,63(5),971-984.
MLA	Zhang, Jieqiong,et al."Heat capacity and thermal expansion of metal crystalline materials based on dynamic thermal vibration".COMPUTATIONAL MECHANICS 63.5(2019):971-984.