First-principles investigation of the effects of Re (La, Ce, Pr and Nd) doping on the diopside phase of glass-ceramics

doi:10.1016/j.jnoncrysol.2019.119701

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	First-principles investigation of the effects of Re (La, Ce, Pr and Nd) doping on the diopside phase of glass-ceramics
	Gao, Xueyun 1; Wang, Haiyan 2; Wang, Chengmeng 2; Chen, Shuming 3; Zhao, Ming 1; Li, Baowei 1
刊名	JOURNAL OF NON-CRYSTALLINE SOLIDS
	2019-12-15
卷号	526 页码:7
关键词	Diopside Rare earth Doping First-principles Anisotropy
ISSN号	0022-3093
DOI	10.1016/j.jnoncrysol.2019.119701
通讯作者	Li, Baowei(baoweiliimust@163.com)
英文摘要	The first-principles calculations based on the density functional theory (DFT) were employed to investigate the effect of rare earth (RE) elements (La, Ce, Pr and Nd) doping on diopside CaMgSi2O6. The formation energy of the investigated structures reveals that theses RE atoms preferentially replaces Ca atom in diopside. RE dopants contribute more valence electrons to the bonding, and the directionality and locality of the charge accumulation around the RE atoms are continuously enhanced with the increasing of a number of RE-f electrons. The mechanical properties of the compounds were discussed based on the calculations of the elastic constants, and the results indicate that La doping decreases the bulk modulus, shear modulus and Young's modulus of diopside, while the rest three RE elements exhibit the reverse effect. The anisotropy factor results indicate that RE doping reduce the degree of anisotropy of diopside and consequently suppresses the generation of micro-cracks.
资助项目	National Natural Science Foundation of China[51774189] ; Inner Mongolia Grassland Elites Innovation Group ; Youth Science and Technology Talent Support Project of Inner Mongolia Autonomous Region Higher Education Institutions[NJYT-19-A21]
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000504782900008
资助机构	National Natural Science Foundation of China ; Inner Mongolia Grassland Elites Innovation Group ; Youth Science and Technology Talent Support Project of Inner Mongolia Autonomous Region Higher Education Institutions
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/136439]
专题	金属研究所_中国科学院金属研究所
通讯作者	Li, Baowei
作者单位	1.Inner Mongolia Univ Sci & Technol, Key Lab Integrated Exploitat Bayan Obo Multimetal, Baotou 014010, Peoples R China 2.Inner Mongolia Univ Sci & Technol, Sch Met & Mat, Baotou 014010, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shengyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Gao, Xueyun,Wang, Haiyan,Wang, Chengmeng,et al. First-principles investigation of the effects of Re (La, Ce, Pr and Nd) doping on the diopside phase of glass-ceramics[J]. JOURNAL OF NON-CRYSTALLINE SOLIDS,2019,526:7.
APA	Gao, Xueyun,Wang, Haiyan,Wang, Chengmeng,Chen, Shuming,Zhao, Ming,&Li, Baowei.(2019).First-principles investigation of the effects of Re (La, Ce, Pr and Nd) doping on the diopside phase of glass-ceramics.JOURNAL OF NON-CRYSTALLINE SOLIDS,526,7.
MLA	Gao, Xueyun,et al."First-principles investigation of the effects of Re (La, Ce, Pr and Nd) doping on the diopside phase of glass-ceramics".JOURNAL OF NON-CRYSTALLINE SOLIDS 526(2019):7.