| 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 Author | Li, Baowei(baoweiliimust@163.com) |
| 2019-12-15 | |
| Source Publication | JOURNAL OF NON-CRYSTALLINE SOLIDS
 |
| ISSN | 0022-3093 |
| Volume | 526Pages:7 |
| Abstract | 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. |
| Keyword | Diopside Rare earth Doping First-principles Anisotropy |
| Funding Organization | 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 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Materials Science |
| WOS Subject | Materials Science, Ceramics ; Materials Science, Multidisciplinary |
| WOS ID | WOS:000504782900008 |
| Publisher | ELSEVIER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/136441 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Li, Baowei |
| Affiliation | 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 |
| 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. |
| 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