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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, Xueyun1; Wang, Haiyan2; Wang, Chengmeng2; Chen, Shuming3; Zhao, Ming1; Li, Baowei1
Corresponding AuthorLi, Baowei(baoweiliimust@163.com)
2019-12-15
Source PublicationJOURNAL OF NON-CRYSTALLINE SOLIDS
ISSN0022-3093
Volume526Pages:7
AbstractThe 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.
KeywordDiopside Rare earth Doping First-principles Anisotropy
Funding OrganizationNational 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
DOI10.1016/j.jnoncrysol.2019.119701
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaMaterials Science
WOS SubjectMaterials Science, Ceramics ; Materials Science, Multidisciplinary
WOS IDWOS:000504782900008
PublisherELSEVIER
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/136441
Collection中国科学院金属研究所
Corresponding AuthorLi, Baowei
Affiliation1.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
Recommended Citation
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.
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