Insights into the formation of titanium hydrides from first principles calculations

doi:10.1016/j.actamat.2024.119921

IMR OpenIR

	Insights into the formation of titanium hydrides from first principles calculations
	Wang, Chao-Ming 1,2,3; Cao, Shuo 2; Yang, Fan-Xi 2,3; Ma, Ying-Jie 2; Su, Hang 1; Fu, An-Qing 1; Zhang, Shang-Zhou 4; Yang, Rui 2; Hu, Qing-Miao 2
通讯作者	Fu, An-Qing(fuanqing@cnpc.com.cn) ; Zhang, Shang-Zhou(szzhang@ytu.edu.cn) ; Hu, Qing-Miao(qmhu@imr.ac.cn)
	2024-06-15
发表期刊	ACTA MATERIALIA
ISSN	1359-6454
卷号	272 页码:9
摘要	Hydride induced embrittlement is one of the main causes for the stress corrosion crack of titanium alloys. The formation process of the hydride at atomic level remains controversial as it is not accessible directly by experiments. In the present work, the formation of titanium hydride is investigated by using a first principles method. By calculating the formation energies of TiHm with various types of H occupation state in HCP and FCC Ti matrix, we show that there exists phase equilibrium between alpha-Ti-H solid solution and 6/e hydrides with x and gamma hydrides appearing as metastable phases. The energy barrier for the HCP -> FCC structure transformation for the formation of the hydrides decreases with increasing H:Ti ratio m. The structure transformation is accompanied with spontaneous shift of half amounts of the H atoms from the octahedral to the tetrahedral interstices. The energy barrier for the migration of the remaining half of the H atoms from the octahedral to the tetrahedral interstices reduces with increasing m and approaches to a constant value. The hydrostatic compressive stress acting on TiHm, resulted from the H-induced lattice dilation tendency and the constraint of the surrounding matrix, does not facilitate the HCP -> FCC transformation and the migration of the H atoms. The present work sheds light on the hydride formation process at atomic level.
关键词	Hydrogen embrittlement Titanium alloy Titanium hydride First-principles calculations
资助者	National Natural Science Foundation of China ; National Key Research and Development Program of China ; Science and Technology Development Project of CNPC
DOI	10.1016/j.actamat.2024.119921
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 Natural Science Foundation of China[52071338] ; National Natural Science Foundation of China[52101113] ; National Key Research and Development Program of China[2021YFC2801803] ; Science and Technology Development Project of CNPC[2022DQ0527]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:001218049500001
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/321006/186014
专题	中国科学院金属研究所
通讯作者	Fu, An-Qing; Zhang, Shang-Zhou; Hu, Qing-Miao
作者单位	1.Tubular Goods Res Inst CNPC, State Key Lab Oil & Gas Equipment, Jinye 2nd Rd 89, Xian 710077, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Jinzhai Rd 96, Hefei 230026, Peoples R China 4.Yantai Univ, Inst Adv Studies Precis Mat, Qingquan Rd 30, Yantai 264005, Peoples R China
推荐引用方式 GB/T 7714	Wang, Chao-Ming,Cao, Shuo,Yang, Fan-Xi,et al. Insights into the formation of titanium hydrides from first principles calculations[J]. ACTA MATERIALIA,2024,272:9.
APA	Wang, Chao-Ming.,Cao, Shuo.,Yang, Fan-Xi.,Ma, Ying-Jie.,Su, Hang.,...&Hu, Qing-Miao.(2024).Insights into the formation of titanium hydrides from first principles calculations.ACTA MATERIALIA,272,9.
MLA	Wang, Chao-Ming,et al."Insights into the formation of titanium hydrides from first principles calculations".ACTA MATERIALIA 272(2024):9.