Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures
文献类型：期刊论文
| 作者 | X. F. Li ; X. R. Chen ; C. M. Meng ; G. F. Ji |
| 刊名 | Solid State Communications
 |
| 出版日期 | 2006 |
| 卷号 | 139期号:5页码:197-200 |
| 关键词 | Li2O elastic constants Debye temperature thermal expansion coefficient 1st-principles calculations lithium-oxide model simulation mgb2 |
| ISSN号 | 0038-1098 |
| 中文摘要 | The elastic constants and thermodynamic properties of Li2O for high temperatures and pressures are calculated by the ab initio unrestricted Hartree-Fock (HF) linear combination of atomic orbital (LCAO) periodic approach. The lattice constant, elastic constants, Debye temperature, and thermal expansion coefficient obtained are in good agreement with the available experimental data and other theoretical results. It is found that at zero pressure the elastic constants C-11, C-12 and C-44, bulk modulus B and Debye temperature Theta(D) decrease monotonically over the wide range of temperatures from 0 to 1100 K. When the temperature T > 1100 K, C-12 approaches zero, consistently with the transition temperature 1200 K. However, with increasing pressure, they all increase monotonically and the anisotropy will weaken. (c) 2006 Elsevier Ltd. All fights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34314]  |
| 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 | X. F. Li,X. R. Chen,C. M. Meng,et al. Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures[J]. Solid State Communications,2006,139(5):197-200. |
| APA | X. F. Li,X. R. Chen,C. M. Meng,&G. F. Ji.(2006).Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures.Solid State Communications,139(5),197-200. |
| MLA | X. F. Li,et al."Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures".Solid State Communications 139.5(2006):197-200. |
入库方式： OAI收割
来源：金属研究所
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