Lattice Dynamics and Thermodynamics of Molybdenum from First-Principles Calculations
文献类型：期刊论文
| 作者 | Z. Y. Zeng ; C. E. Hu ; L. C. Cai ; X. R. Chen ; F. Q. Jing |
| 刊名 | Journal of Physical Chemistry B
 |
| 出版日期 | 2010 |
| 卷号 | 114期号:1页码:298-310 |
| 关键词 | x-ray-diffraction state shock hugoniots bcc transition-metals equation-of-state temperature-dependence elastic-constants phase-transitions high-pressures mo compression |
| ISSN号 | 1520-6106 |
| 中文摘要 | We calculated the phase transition, elastic constants, full phonon dispersion Curves, and thermal properties of molybdenum (Mo) for a wide range of pressures using density functional theory. Mo is stable in the body-centered-cubic (bcc) structure up to 703 +/- 19 GPa and then transforms to the face-centered close-packed (fcc) structure at zero temperature, Under high temperature and pressure, the fcc phase of Mo is more stable than the bcc phase. The calculated phonon dispersion Curves accord excellently with experiments. Under pressure, we Captured a large softening along H-P in the TA branches. When the volume is compressed to 7.69 angstrom(3), the frequencies along H-P in the TA branches soften to imaginary frequencies, indicating a Structural instability. When the pressure increases, the phonon calculations oil the fee Mo predict the stability by promoting the frequencies along Gamma to X and Gamma to L symmetry lines from imaginary to real. The thermal equation of state was also investigated. From the thermal expansion coefficient and the heat capacity, we found that the quasiharmonic approximation was valid only up to about melting point at zero pressure. However, under pressure, the validity call be extended to a Much higher temperature. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31677]  |
| 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 | Z. Y. Zeng,C. E. Hu,L. C. Cai,et al. Lattice Dynamics and Thermodynamics of Molybdenum from First-Principles Calculations[J]. Journal of Physical Chemistry B,2010,114(1):298-310. |
| APA | Z. Y. Zeng,C. E. Hu,L. C. Cai,X. R. Chen,&F. Q. Jing.(2010).Lattice Dynamics and Thermodynamics of Molybdenum from First-Principles Calculations.Journal of Physical Chemistry B,114(1),298-310. |
| MLA | Z. Y. Zeng,et al."Lattice Dynamics and Thermodynamics of Molybdenum from First-Principles Calculations".Journal of Physical Chemistry B 114.1(2010):298-310. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。