| Density functional theory investigation of the phonon instability, thermal equation of state and melting curve of Mo | |
| Z. Y. Zeng; C. E. Hu; X. R. Chen; X. L. Zhang; L. C. Cai; F. Q. Jing | |
| 2011 | |
| Source Publication | Physical Chemistry Chemical Physics
 |
| ISSN | 1463-9076 |
| Volume | 13Issue:4Pages:1669-1675 |
| Abstract | 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. |
| description.department | [zeng, zhao-yi; hu, cui-e; chen, xiang-rong; jing, fu-qian] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [zeng, zhao-yi; hu, cui-e; zhang, xiu-lu; cai, ling-cang; jing, fu-qian] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys res, mianyang 621900, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zeng, zy (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;zhaoyizeng@126.com xrchen@126.com |
| Keyword | X-ray-diffraction Shock Compression Transition-metals Molybdenum Pressure Behavior Gradient Gpa Ta |
| URL | 查看原文 |
| WOS ID | WOS:000286056400048 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/30864 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation 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. |
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