Theoretical study of YFe2Hx (x=0-5): A comparison between cubic and orthorhombic phases

作者:Yuan, SR (Yuan, Shu-Rong)^[1 ]; Ouyang, LZ (Ouyang, Liuzhang)^[2,3 ]; Zhu, M (Zhu, Min)^[2,3 ]; Zhao, YJ (Zhao, Yu-Jun)^[1,2 ]

The stability of binary intermetallic Laves phase YFe2 and its hydride YFe(2)Hx (x = 0-5) are studied using first-principles calculation. Accompanied with the analysis of the hydrogen binding energy and the formation enthalpy in various interstitial sites in YFe2Hx, a transition of the stability from cubic to orthorhombic phase is found when hydrogen concentration increases to 1.5H/f.u. It is found that the hydrogen binding energy is very sensitive to the magnetic property of neighboring atoms. To get a further insight of the transition, we take into account external strains, as well as chemical substitution at Y site. It turns out that the transition point can be tuned by strain and chemical bonding. (C) 2018 Elsevier B.V. All rights reserved.

作者关键词:First-principles calculation; Hydrogen storage; Laves phase; YFe2; Stability transition

KeyWords Plus:TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; MAGNETIC-PROPERTIES; LAVES-PHASE; ELECTRONIC-STRUCTURE; NEUTRON-DIFFRACTION; HYDROGEN ABSORPTION; CRYSTAL-STRUCTURE; FE-57 MOSSBAUER; BASIS-SET

通讯作者地址:Zhao, YJ (通讯作者)

South China Univ Technol, Dept Phys, 381 Wushan Rd, Guangzhou 510640, Guangdong, Peoples R China.   增强组织信息的名称     South China University of Technology

地址:

	[ 1 ] South China Univ Technol, Dept Phys, 381 Wushan Rd, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 2 ] South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 3 ] South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology

电子邮件地址:zhaoyj@scut.edu.cn

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