First-principles study of ground state properties of ZrH2

doi:10.1016/j.commatsci.2011.06.016

CORC > 北京大学 > 工学院

	First-principles study of ground state properties of ZrH2
	Zhang, Peng ; Wang, Bao-Tian ; He, Chao-Hui ; Zhang, Ping
刊名	computational materials science
	2011
关键词	First-principle calculation Elastic constants Electronic structure Phonon dispersions BRILLOUIN-ZONE INTEGRATIONS ELECTRONIC-STRUCTURE ZIRCONIUM HYDRIDE TEMPERATURE GRADIENT CRYSTAL NMR TI
DOI	10.1016/j.commatsci.2011.06.016
英文摘要	Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH2 are systematically studied by employing the density functional theory within generalized gradient approximation. The existence of the bistable structure for ZrH2 is mainly due to the tetragonal distortions. And our calculated lattice constants for the stable face-centered tetragonal (fct) phase with c/a = 0.885 are consistent well with experiments. Through calculating elastic constants, the mechanically unstable characters of face-centered cubic (fcc) phase and fct structure with c/a = 1.111 are predicted. As for fct0.885 structure, our calculated elastic constants explicitly indicate that it is mechanically stable. Elastic moduli, Poisson's ratio, and Debye temperature are derived from elastic constants. After analyzing total and partial densities of states and valence electron charge distribution, we conclude that the Zr-H bonds in ZrH2 exhibit weak covalent feature. But the ionic property is evident with about 1.5 electrons transferring from each Zr atom to H. Phonon spectrum results indicate that fct0.885 structure is dynamically stable, while the fcc and fct1.111 structures are unstable in accord with the mechanical stability analysis. (C) 2011 Published by Elsevier B.V.; Materials Science, Multidisciplinary; SCI(E); EI; 0; ARTICLE; 12; 3297-3302; 50
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/237511]
专题	工学院
推荐引用方式 GB/T 7714	Zhang, Peng,Wang, Bao-Tian,He, Chao-Hui,et al. First-principles study of ground state properties of ZrH2[J]. computational materials science,2011.
APA	Zhang, Peng,Wang, Bao-Tian,He, Chao-Hui,&Zhang, Ping.(2011).First-principles study of ground state properties of ZrH2.computational materials science.
MLA	Zhang, Peng,et al."First-principles study of ground state properties of ZrH2".computational materials science (2011).