Origin of the distinct site occupations of H atom in hcp Ti and Zr/Hf

doi:10.1016/j.ijhydene.2024.10.197

IMR OpenIR

	Origin of the distinct site occupations of H atom in hcp Ti and Zr/Hf
	Yang, Fan-Xi 1,2; Zhu, Yi-Fei 3; Cao, Shuo 1; Wang, Chao-Ming 4; Ma, Ying-Jie 1; Yang, Rui 1; Hu, Qing-Miao 1
通讯作者	Cao, Shuo(scao14b@imr.ac.cn) ; Hu, Qing-Miao(qmhu@imr.ac.cn)
	2024-11-19
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN	0360-3199
卷号	91 页码:933-941
摘要	The location of the H atoms in Ti, Zr, and Hf is crucial to the formation of the hydrides in these metals as it influences the crystal lattice transformation and the hydrogen diffusion involved in the hydride formation process. Although Ti, Zr, and Hf are all of hexagonal close-packed structure with similar lattice parameters, the solute H atom occupies the octahedral interstice in Ti but the tetragonal interstice in Zr and Hf, of which the origin is still mysterious. In the present work, the origin of the distinct site occupation behavior of H atom in Ti and Zr/Hf is investigated through first principles calculations. The calculated solution energies confirm that H prefers the octahedral interstice in Ti but the tetrahedral interstice in Zr and Hf. We ascribe the distinct site occupations of H in Ti and Zr/Hf to the varying Coulomb repulsion between the H (as a screened proton in the metals) and the matrix atoms against the interstitial size. The competition between the H-induced electron accumulation effect and the matrix atom debonding effect might matter as well. We propose that, as a general rule, a H atom prefers the site with a trade-off between a large space and a high electron density in metals.
关键词	hcp metals Hydrogen embrittlement Hydrogen storage DFT calculations Site occupation of H
资助者	National Natural Science Foundation of China ; National Key Research and Devel-opment Program of China
DOI	10.1016/j.ijhydene.2024.10.197
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[U2106215] ; National Natural Science Foundation of China[52071315] ; National Natural Science Foundation of China[52001307] ; National Key Research and Devel-opment Program of China[2021YFC2801803]
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:001338685000001
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/190781
专题	中国科学院金属研究所
通讯作者	Cao, Shuo; Hu, Qing-Miao
作者单位	1.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Jinzhai Rd 96, Hefei 230026, Peoples R China 3.Shenyang Dongyang Special Sect Tube Co LTD, Met 11th Rd 2, Shenyang 110000, Peoples R China 4.Tubular Goods Res Inst CNPC, State Key Lab Oil & Gas Equipment, Jinye 2nd Rd 89, Xian 710077, Peoples R China
推荐引用方式 GB/T 7714	Yang, Fan-Xi,Zhu, Yi-Fei,Cao, Shuo,et al. Origin of the distinct site occupations of H atom in hcp Ti and Zr/Hf[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2024,91:933-941.
APA	Yang, Fan-Xi.,Zhu, Yi-Fei.,Cao, Shuo.,Wang, Chao-Ming.,Ma, Ying-Jie.,...&Hu, Qing-Miao.(2024).Origin of the distinct site occupations of H atom in hcp Ti and Zr/Hf.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,91,933-941.
MLA	Yang, Fan-Xi,et al."Origin of the distinct site occupations of H atom in hcp Ti and Zr/Hf".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 91(2024):933-941.