Spontaneous symmetry breaking of substitutional solute atoms in dilute a-Ti solid solutions

doi:10.1103/PhysRevMaterials.7.083605

IMR OpenIR

	Spontaneous symmetry breaking of substitutional solute atoms in dilute a-Ti solid solutions
	Chen, Shu-Ming 1; Gao, Yang 2; Yu, Zi-Han 1,3; Liang, Bi-Ning 1,3; Cao, Shuo 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)
	2023-08-31
发表期刊	PHYSICAL REVIEW MATERIALS
ISSN	2475-9953
卷号	7 期号:8 页码:10
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.
资助者	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
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:001063604700001
出版者	AMER PHYSICAL SOC
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/179165
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.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
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.