Insights into the formation of titanium hydrides from first principles calculations
文献类型：期刊论文
| 作者 | Wang, Chao-Ming1,2,3; Cao, Shuo2; Yang, Fan-Xi2,3; Ma, Ying-Jie2; Su, Hang1; Fu, An-Qing1; Zhang, Shang-Zhou4; Yang, Rui2; Hu, Qing-Miao2 |
| 刊名 | ACTA MATERIALIA
 |
| 出版日期 | 2024-06-15 |
| 卷号 | 272页码:9 |
| 关键词 | Hydrogen embrittlement Titanium alloy Titanium hydride First-principles calculations |
| ISSN号 | 1359-6454 |
| DOI | 10.1016/j.actamat.2024.119921 |
| 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) |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:001218049500001 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | National Natural Science Foundation of China ; National Key Research and Development Program of China ; Science and Technology Development Project of CNPC |
| 源URL |  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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