| Thermodynamic properties of OsB under high temperature and high pressure | |
| H. H. Chen; Z. Li; Y. Cheng; Y. Bi; L. C. Cai | |
| 2011 | |
| 发表期刊 | Physica B-Condensed Matter
 |
| ISSN | 0921-4526 |
| 卷号 | 406期号:17页码:3338-3341 |
| 摘要 | The energy-volume curves of OsB have been obtained using the first-principles plane-wave ultrasoft-pseudopotential density functional theory (DFT) within the generalized gradient approximation (GGA) and local density approximation (LDA). Using the quasi-harmonic Debye model we first analyze the specific heat, the coefficients of thermal expansion as well as the thermodynamic Gruneisen parameter of OsB in a wide temperature range at high pressure. At temperature 300 K, the coefficients of thermal expansion alpha(v) by LDA and GGA calculations are 1.67 x 10(-5) 1/K and 2.01 x 10(-5) 1/K, respectively. The specific heat of OsB at constant pressure (volume) is also calculated. Meanwhile, we find that the Debye temperature of OsB increases monotonically with increasing pressure. The present study leads to a better understanding of how the OsB materials respond to pressure and temperature. (C) 2011 Elsevier B.V. All rights reserved. |
| 部门归属 | [chen, hai-hua; cheng, yan] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [li, zuo] bijie univ, dept phys, bijie 551700, guizhou, peoples r china. [cheng, yan] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [bi, yan; cai, ling-cang] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china.;cheng, y (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;ycheng@scu.edu.cn |
| 关键词 | Specific Heat Coefficients Of Thermal Expansion Thermodynamic Gruneisen Parameter Debye Temperature Electronic-structure Osmium Borides Elastic-constants Thermal-expansion Phase-stability 1st-principles Superhard Nitrides Carbides Energy |
| URL | 查看原文 |
| WOS记录号 | WOS:000293030100041 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.imr.ac.cn/handle/321006/30254 |
| 专题 | 中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | H. H. Chen,Z. Li,Y. Cheng,et al. Thermodynamic properties of OsB under high temperature and high pressure[J]. Physica B-Condensed Matter,2011,406(17):3338-3341. |
| APA | H. H. Chen,Z. Li,Y. Cheng,Y. Bi,&L. C. Cai.(2011).Thermodynamic properties of OsB under high temperature and high pressure.Physica B-Condensed Matter,406(17),3338-3341. |
| MLA | H. H. Chen,et al."Thermodynamic properties of OsB under high temperature and high pressure".Physica B-Condensed Matter 406.17(2011):3338-3341. |
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