| Spontaneous symmetry breaking of substitutional solute atoms in dilute a-Ti solid solutions | |
| Chen, Shu-Ming1; Gao, Yang2; Yu, Zi-Han1,3; Liang, Bi-Ning1,3; Cao, Shuo1; Yang, Rui1; Hu, Qing-Miao1 | |
| Corresponding Author | Cao, Shuo(scao14b@imr.ac.cn) ; Hu, Qing-Miao(qmhu@imr.ac.cn) |
| 2023-08-31 | |
| Source Publication | PHYSICAL REVIEW MATERIALS
 |
| ISSN | 2475-9953 |
| Volume | 7Issue:8Pages:10 |
| Abstract | 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. |
| Funding Organization | National Natural Science Foundation of China ; National Science and Technology Major Project ; National Key Research and Development Program of China |
| DOI | 10.1103/PhysRevMaterials.7.083605 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| WOS ID | WOS:001063604700001 |
| Publisher | AMER PHYSICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/179165 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Cao, Shuo; Hu, Qing-Miao |
| Affiliation | 1.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China 2.Northeastern Univ, State Key Lab Rolling & Automat, Wenhua Rd 11, Shenyang 110819, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China |
| Recommended Citation 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. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment