Elastic constants of stressed and unstressed materials in the phase-field crystal model

doi:10.1103/PhysRevB.97.144112

CORC > 化学研究所 > 中国科学院化学研究所

	Elastic constants of stressed and unstressed materials in the phase-field crystal model
	Wang, Zi-Le 1; Huang, Zhi-Feng 2; Li, Zhirong 1,3,4
刊名	PHYSICAL REVIEW B
	2018-04-30
卷号	97 期号:14
ISSN号	2469-9950
DOI	10.1103/PhysRevB.97.144112
英文摘要	A general procedure is developed to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase-field crystal (PFC) models. It is found that for a complete description of system response to elastic deformation, the variations of all the quantities of lattice wave vectors, their density amplitudes (including the corresponding anisotropic variation and degeneracy breaking), the average atomic density, and system volume should be incorporated. The quantitative and qualitative results of elastic constant calculations highly depend on the physical interpretation of the density field used in the model, and also importantly, on the intrinsic pressure that usually pre-exists in the model system. A formulation based on thermodynamics is constructed to account for the effects caused by constant pre-existing stress during the homogeneous elastic deformation, through the introducing of a generalized Gibbs free energy and an effective finite strain tensor used for determining the elastic constants. The elastic properties of both solid and liquid states can be well produced by this unified approach, as demonstrated by an analysis for the liquid state and numerical evaluations for the bcc solid phase. The numerical calculations of bcc elastic constants and Poisson's ratio through this method generate results that are consistent with experimental conditions, and better match the data of bcc Fe given by molecular dynamics simulations as compared to previous work. The general theory developed here is applicable to the study of different types of stressed or unstressed material systems under elastic deformation.
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000431975200004
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/42743]
专题	中国科学院化学研究所
通讯作者	Huang, Zhi-Feng
作者单位	1.Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China 2.Wayne State Univ, Dept Phys & Astron, Detroit, MI 48201 USA 3.Peking Univ, Ctr Quantitat Biol, Beijing 100871, Peoples R China 4.Peking Univ, BNLMS, Beijing 100871, Peoples R China
推荐引用方式 GB/T 7714	Wang, Zi-Le,Huang, Zhi-Feng,Li, Zhirong. Elastic constants of stressed and unstressed materials in the phase-field crystal model[J]. PHYSICAL REVIEW B,2018,97(14).
APA	Wang, Zi-Le,Huang, Zhi-Feng,&Li, Zhirong.(2018).Elastic constants of stressed and unstressed materials in the phase-field crystal model.PHYSICAL REVIEW B,97(14).
MLA	Wang, Zi-Le,et al."Elastic constants of stressed and unstressed materials in the phase-field crystal model".PHYSICAL REVIEW B 97.14(2018).