Density functional theory investigation of the phonon instability, thermal equation of state and melting curve of Mo

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	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
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	13 期号:4 页码:1669-1675
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.
部门归属	[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
关键词	X-ray-diffraction Shock Compression Transition-metals Molybdenum Pressure Behavior Gradient Gpa Ta
URL	查看原文
WOS记录号	WOS:000286056400048
引用统计	被引频次：15[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30864
专题	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.