First principles calculation of phonon dispersion, thermodynamic properties and B1-to-B2 phase transition of lighter alkali hydrides
文献类型：期刊论文
| 作者 | Yu, W ; Jin, CQ ; Kohlmeyer, A |
| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2007 |
| 卷号 | 19期号:8 |
| 关键词 | ISOTOPIC LITHIUM HYDRIDES EQUATION-OF-STATE HIGH-PRESSURE THERMAL-EXPANSION 1ST-PRINCIPLES CALCULATION LATTICE-DYNAMICS LOW-TEMPERATURES LIH NAH DEUTERIDE |
| ISSN号 | 0953-8984 |
| 通讯作者 | Yu, W: Chinese Acad Sci, Inst Phys, POB 603, Beijing 100080, Peoples R China. |
| 中文摘要 | The phonon dispersions of LiD, LiH and NaH for B1 and B2 phases are computed using density-functional perturbation theory (DFPT) with both local density (LDA) and generalized gradient (GGA) approximations. It is found from the phonon dispersion curves that the B2 phase is unstable at low pressure for all the systems considered. From the vibrational free energy, the coefficient of the linear thermal expansion, the heat capacity and the vibrational entropy as a function of temperature at zero pressure are calculated within the framework of the quasiharmonic approximation. Very good agreement is found for these properties except in the case of the GGA at high temperature. The equation of states for NaH B1 and B2 phases at 300 K and the B1-to-B2 phase transition pressure are in excellent agreement with experimental results. The equation of state for the LiH B1 phase agrees well with experiments and recent theoretical calculations. The estimated B1-to-B2 phase transition pressure (308 GPa) is also in good agreement with other theoretical calculations. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38207]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Yu, W,Jin, CQ,Kohlmeyer, A. First principles calculation of phonon dispersion, thermodynamic properties and B1-to-B2 phase transition of lighter alkali hydrides[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2007,19(8). |
| APA | Yu, W,Jin, CQ,&Kohlmeyer, A.(2007).First principles calculation of phonon dispersion, thermodynamic properties and B1-to-B2 phase transition of lighter alkali hydrides.JOURNAL OF PHYSICS-CONDENSED MATTER,19(8). |
| MLA | Yu, W,et al."First principles calculation of phonon dispersion, thermodynamic properties and B1-to-B2 phase transition of lighter alkali hydrides".JOURNAL OF PHYSICS-CONDENSED MATTER 19.8(2007). |
入库方式： OAI收割
来源：物理研究所
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