Phase transition and elastic constants of CaO from first-principle calculations
文献类型：期刊论文
| 作者 | Y. Deng ; O. H. Jia ; X. R. Chen ; J. Zhu |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2007 |
| 卷号 | 392期号:1-2页码:229-232 |
| 关键词 | phase transition elastic properties generalized gradient approximation CaO alkaline-earth oxides high-pressure ab-initio thermodynamic properties crystals mgo pseudopotentials instabilities temperature stress |
| ISSN号 | 0921-4526 |
| 中文摘要 | The structural B1-B2 phase transition of CaO and the elastic properties of the B1 phase of CaO are investigated by ab initio plane-wave pseudopotential density functional theory method. The dependences of the elastic constants c(ij), the aggregate elastic modulus B-s and G, the elastic anisotropic parameter A, and the Debye temperature Theta(D) on pressure are successfully discussed. From the usual condition of equal enthalpies, we find that the structural B1-B2 phase transition of CaO occurs at 62.8GPa, consistent with the experimental value 61 GPa. From our elastic constants of CaO under pressure, we find that the B1-B2 structural transformation occurs at about 178 GPa by the elastic instability, which is far higher than the transition pressure 62.8 GPa. (c) 2006 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33492]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Y. Deng,O. H. Jia,X. R. Chen,et al. Phase transition and elastic constants of CaO from first-principle calculations[J]. Physica B-Condensed Matter,2007,392(1-2):229-232. |
| APA | Y. Deng,O. H. Jia,X. R. Chen,&J. Zhu.(2007).Phase transition and elastic constants of CaO from first-principle calculations.Physica B-Condensed Matter,392(1-2),229-232. |
| MLA | Y. Deng,et al."Phase transition and elastic constants of CaO from first-principle calculations".Physica B-Condensed Matter 392.1-2(2007):229-232. |
入库方式： OAI收割
来源：金属研究所
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