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

IMR OpenIR

	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
通讯作者	Li, Baowei(baoweiliimust@163.com)
	2019-12-15
发表期刊	JOURNAL OF NON-CRYSTALLINE SOLIDS
ISSN	0022-3093
卷号	526 页码:7
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.
关键词	Diopside Rare earth Doping First-principles Anisotropy
资助者	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
DOI	10.1016/j.jnoncrysol.2019.119701
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Ceramics ; Materials Science, Multidisciplinary
WOS记录号	WOS:000504782900008
出版者	ELSEVIER
引用统计	被引频次：7[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/321006/136441
专题	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.