Spontaneous symmetry breaking of substitutional solute atoms in dilute a-Ti solid solutions
文献类型：期刊论文
| 作者 | Chen, Shu-Ming3; Gao, Yang2; Yu, Zi-Han1,3; Liang, Bi-Ning1,3; Cao, Shuo3; Yang, Rui3; Hu, Qing-Miao3 |
| 刊名 | PHYSICAL REVIEW MATERIALS
 |
| 出版日期 | 2023-08-31 |
| 卷号 | 7期号:8页码:10 |
| ISSN号 | 2475-9953 |
| DOI | 10.1103/PhysRevMaterials.7.083605 |
| 通讯作者 | Cao, Shuo(scao14b@imr.ac.cn) ; Hu, Qing-Miao(qmhu@imr.ac.cn) |
| 英文摘要 | According to classical metal physics theory, the substitutional solute atom in dilute metal solid solution occupies the high-symmetry lattice site without destroying the point group symmetry of the host lattice. However, our recent first-principles calculations showed that the substitutional solute atom Mo occupies the low-symmetry off-center position in dilute Ti solid solutions such that breaking spontaneously the point group symmetry of the hexagonal-close-packed host lattice [Q. M. Hu and R. Yang, Acta Mater. 197, 91 (2020)] resulted from the Jahn-Teller splitting of the degenerated d orbitals of Mo at the Fermi level. Whether the spontaneous symmetry breaking is general for some other solid solutions and robust (e.g., to the temperature effect) remains an open question. In the present work, we investigated the site occupation of substitutional atom X in dilute Ti-X solid solution with X being all the 3d metal elements from V to Zn. Among the considered solute atoms, Cr, Mn, Fe, and Co are dynamically and energetically stable to occupy the low-symmetry off-center site such that the spontaneous symmetry breaking occurs, whereas V, Ni, Cu, and Zn prefer to stay at the high-symmetry lattice site. We demonstrated that the off-center occupation is robust against the supercell size adopted in the first-principles calculation and the thermal volume expansion. |
| 资助项目 | National Natural Science Foundation of China[52071315] ; National Natural Science Foundation of China[52001307] ; National Natural Science Foundation of China[U2106215] ; National Natural Science Foundation of China[J2019 -VI -0012-0126] ; National Science and Technology Major Project[2021YFC2801803] ; National Key Research and Development Program of China ; [91860107] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001063604700001 |
| 出版者 | AMER PHYSICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; National Science and Technology Major Project ; National Key Research and Development Program of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/179164]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Cao, Shuo; Hu, Qing-Miao |
| 作者单位 | 1.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 2.Northeastern Univ, State Key Lab Rolling & Automat, Wenhua Rd 11, Shenyang 110819, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Shu-Ming,Gao, Yang,Yu, Zi-Han,et al. Spontaneous symmetry breaking of substitutional solute atoms in dilute a-Ti solid solutions[J]. PHYSICAL REVIEW MATERIALS,2023,7(8):10. |
| APA | Chen, Shu-Ming.,Gao, Yang.,Yu, Zi-Han.,Liang, Bi-Ning.,Cao, Shuo.,...&Hu, Qing-Miao.(2023).Spontaneous symmetry breaking of substitutional solute atoms in dilute a-Ti solid solutions.PHYSICAL REVIEW MATERIALS,7(8),10. |
| MLA | Chen, Shu-Ming,et al."Spontaneous symmetry breaking of substitutional solute atoms in dilute a-Ti solid solutions".PHYSICAL REVIEW MATERIALS 7.8(2023):10. |
入库方式： OAI收割
来源：金属研究所
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