Phase Stability and Mechanical Properties of Rhenium Borides by First-Principles Calculations
文献类型：期刊论文
| 作者 | Zhao EJ ; Wang JP ; Meng J ; Wu ZJ |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2010 |
| 卷号 | 31期号:9页码:1904-1910 |
| 关键词 | INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD AB-INITIO STRUCTURAL STABILITY SUPERHARD MATERIALS CRYSTAL STRUCTURE SINGLE-CRYSTAL METAL BORIDES BASIS-SET |
| ISSN号 | 0192-8651 |
| 通讯作者 | wu zj |
| 中文摘要 | the phase stability and elastic properties of re b system were systematically investigated by use of the density functional theory. the formation enthalpies are negative for re3b, re7b3, re2b, reb, re2b3, and reb2, indicating that they are thermodynamically stable. re7b3, re2b, reb, re2b3, and reb2 are mechanically stable. combining the study of enthalpy and pressure relationship with the convex hull, it was found that the ground state phases are re3b, re7b3, and reb2 at zero pressure, in agreement with the experimental observations. at the pressure of 90 gpa. re3b. and reb2 are the most stable phases. (c) 2010 wiley periodicals, inc. j comput chem 31: 1904-1910, 2010 |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000278161400013 |
| 公开日期 | 2012-06-06 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/43698]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhao EJ,Wang JP,Meng J,et al. Phase Stability and Mechanical Properties of Rhenium Borides by First-Principles Calculations[J]. journal of computational chemistry,2010,31(9):1904-1910. |
| APA | Zhao EJ,Wang JP,Meng J,&Wu ZJ.(2010).Phase Stability and Mechanical Properties of Rhenium Borides by First-Principles Calculations.journal of computational chemistry,31(9),1904-1910. |
| MLA | Zhao EJ,et al."Phase Stability and Mechanical Properties of Rhenium Borides by First-Principles Calculations".journal of computational chemistry 31.9(2010):1904-1910. |
入库方式： OAI收割
来源：长春应用化学研究所
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