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
Source Publication	COMPUTATIONAL MECHANICS
ISSN	0178-7675
Volume	63 Issue:5 Pages:971-984
Abstract	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.
Keyword	Metal crystalline materials Heat capacity Thermal expansion coefficient Dynamic thermal vibration Temperature dependence
DOI	10.1007/s00466-018-1632-3
Language	英语
Funding Project	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 Research Area	Mathematics ; Mechanics
WOS Subject	Mathematics, Interdisciplinary Applications ; Mechanics
WOS ID	WOS:000463666600010
Publisher	SPRINGER
Citation statistics
Document Type	期刊论文
Identifier	http://ir.amss.ac.cn/handle/2S8OKBNM/34518
Collection	计算数学与科学工程计算研究所
Corresponding Author	Zhang, Jieqiong; Yang, Zihao
Affiliation	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
Recommended Citation 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.

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