Structural and thermodynamic properties of wurtzitic boron nitride from first-principle calculations
文献类型：期刊论文
| 作者 | B. R. Yu ; Z. Y. Zeng ; H. Z. Guo ; X. R. Chen |
| 刊名 | Communications in Theoretical Physics
 |
| 出版日期 | 2007 |
| 卷号 | 48期号:5页码:925-929 |
| 关键词 | density functional theory thermodynamic properties w-BN total-energy calculations molecular-dynamics elastic-constants phase-stability bn state pressure equation solids gpa |
| ISSN号 | 0253-6102 |
| 中文摘要 | Using ab initio plane-wave pseudopotential density functional theory method, we have studied thestructural and thermodynamic properties of the wurtzite boron nitride (w-BN). Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependencies of the normalized lattice parameters a/a(0) and c/c(0), the axial ratio c/a, and the normalized primitive cell volume V/V-0 on pressure P and temperature T are investigated. Furthermore, the Debye temperature circle minus, the variation of thermal expansion alpha, as well as the heat capacity C-V as functions of P and T are studied systematically. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34001]  |
| 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 | B. R. Yu,Z. Y. Zeng,H. Z. Guo,et al. Structural and thermodynamic properties of wurtzitic boron nitride from first-principle calculations[J]. Communications in Theoretical Physics,2007,48(5):925-929. |
| APA | B. R. Yu,Z. Y. Zeng,H. Z. Guo,&X. R. Chen.(2007).Structural and thermodynamic properties of wurtzitic boron nitride from first-principle calculations.Communications in Theoretical Physics,48(5),925-929. |
| MLA | B. R. Yu,et al."Structural and thermodynamic properties of wurtzitic boron nitride from first-principle calculations".Communications in Theoretical Physics 48.5(2007):925-929. |
入库方式： OAI收割
来源：金属研究所
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