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
刊名	Physical Chemistry Chemical Physics
	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	://WOS:000286056400048
公开日期	2012-04-13
内容类型	期刊论文
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.