Density functional theory investigation of the phonon instability, thermal equation of state and melting curve of Mo
文献类型：期刊论文
| 作者 | Z. Y. Zeng ; C. E. Hu ; X. R. Chen ; X. L. Zhang ; L. C. Cai ; F. Q. Jing |
| 刊名 | Physical Chemistry Chemical Physics
 |
| 出版日期 | 2011 |
| 卷号 | 13期号:4页码:1669-1675 |
| 关键词 | x-ray-diffraction shock compression transition-metals molybdenum pressure behavior gradient gpa ta |
| ISSN号 | 1463-9076 |
| 中文摘要 | The phonon instability and thermal equation of state of Mo are extensively investigated using density functional theory. The calculated phonon dispersion curves agree well with experiments. Under compression, we captured a large softening in the transverse acoustic (TA) branches of body-centred cubic Mo. When the pressure is raised to 716 GPa, the frequencies along Gamma-N in the TA branches soften to imaginary frequencies, indicating structural instability. For face-centred cubic Mo, the phonon calculations predicted the stability by promoting the frequencies from imaginary to real. Within quasi-harmonic approximation, we predicted the thermal equation of state and some other properties including the thermal expansion coefficient alpha, product alpha K(T), heat capacity C(V), entropy S, Gruneisen parameter gamma and Debye temperature Theta(D). The melting curves of Mo were also obtained successfully. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30864]  |
| 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,X. R. Chen,et al. Density functional theory investigation of the phonon instability, thermal equation of state and melting curve of Mo[J]. Physical Chemistry Chemical Physics,2011,13(4):1669-1675. |
| APA | Z. Y. Zeng,C. E. Hu,X. R. Chen,X. L. Zhang,L. C. Cai,&F. Q. Jing.(2011).Density functional theory investigation of the phonon instability, thermal equation of state and melting curve of Mo.Physical Chemistry Chemical Physics,13(4),1669-1675. |
| MLA | Z. Y. Zeng,et al."Density functional theory investigation of the phonon instability, thermal equation of state and melting curve of Mo".Physical Chemistry Chemical Physics 13.4(2011):1669-1675. |
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。