Thermodynamic properties and thermoelastic constitutive relation for cubic crystal structures based on improved free energy

doi:10.1007/s00466-019-01804-1

	Thermodynamic properties and thermoelastic constitutive relation for cubic crystal structures based on improved free energy
	Zhang, Jieqiong 2; Cui, Junzhi 1,2; Yang, Zihao 2; Shen, Shangkun 2
刊名	COMPUTATIONAL MECHANICS
	2020-04-01
卷号	65 期号:4 页码:989-1003
关键词	Cubic crystal structures Thermoelastic constitutive relation Thermodynamic properties Non-harmonic effect Thermo-mechanical coupling effect
ISSN号	0178-7675
DOI	10.1007/s00466-019-01804-1
英文摘要	This study proposes new models for thermodynamic properties and thermoelastic constitutive relation of materials with cubic crystal structures. The motion equation of atoms in cubic crystal structures is decomposed into structural deformation and thermal vibration at first. Then based on the thermo-mechanical coupling mechanism, both the thermal and mechanical aspects of structural deformation are investigated. And the thermal vibration equation is built at structural deformation positions by considering the non-harmonic approximation of interatomic potentials. Further, the improved formula of free energy is established as a function of the structural deformation and thermal vibration frequencies, which includes the thermo-mechanical coupling and non-harmonic effects. And the thermodynamic properties, including internal energy, entropy, heat capacity and thermal expansion, are derived from the free energy. Besides, based on the multiplicative decomposition of deformation gradient, the thermoelastic constitutive relation is constructed at finite deformation for cubic crystal materials. Finally, numerical results of the thermodynamic properties, thermoelastic stress-strain relations and elastic constants for face-centered cubic metals Cu, Au and Ag from 0 K to the melting points at 0-50 GPa are provided by comparing with the experimental data to demonstrate the usability of the present models.
WOS研究方向	Mathematics ; Mechanics
语种	英语
出版者	SPRINGER
WOS记录号	WOS:000520926500005
内容类型	期刊论文
源URL	[http://ir.amss.ac.cn/handle/2S8OKBNM/51052]
专题	中国科学院数学与系统科学研究院
通讯作者	Zhang, Jieqiong; Yang, Zihao
作者单位	1.Chinese Acad Sci, Acad Math & Syst Sci, LSEC, ICMSEC, Beijing 100090, Peoples R China 2.Northwestern Polytech Univ, Sch Nat & Appl Sci, Xian 710072, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Jieqiong,Cui, Junzhi,Yang, Zihao,et al. Thermodynamic properties and thermoelastic constitutive relation for cubic crystal structures based on improved free energy[J]. COMPUTATIONAL MECHANICS,2020,65(4):989-1003.
APA	Zhang, Jieqiong,Cui, Junzhi,Yang, Zihao,&Shen, Shangkun.(2020).Thermodynamic properties and thermoelastic constitutive relation for cubic crystal structures based on improved free energy.COMPUTATIONAL MECHANICS,65(4),989-1003.
MLA	Zhang, Jieqiong,et al."Thermodynamic properties and thermoelastic constitutive relation for cubic crystal structures based on improved free energy".COMPUTATIONAL MECHANICS 65.4(2020):989-1003.