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	Ab initio calculation of lattice dynamics and thermodynamic properties of beryllium
	F. Luo ; L. C. Cai ; X. R. Chen ; F. Q. Jing ; D. Alfe
刊名	Journal of Applied Physics
	2012
卷号	111期号:5
关键词	equation-of-state elastic-constants transition-metals pressure compression
ISSN号	0021-8979
中文摘要	We investigate the phase transition, elastic constants, phonon dispersion curves, and thermal properties of beryllium (Be) at high pressures and high temperatures using density functional theory. By comparing the Gibbs free energy, in the quasiharmonic approximation (QHA), of hexagonal-closed-packed (hcp) with those of the face-centered cubic (fcc) and body-centered-cubic (bcc) we find that the hcp Be is stable up to 390 GPa, and then transforms to the bcc Be. The calculated phonon dispersion curves are in excellent agreement with experiments. Under compression, the phonon dispersion curves of hcp Be do not show any anomaly or instability. At low pressure the phonon dispersion of bcc Be display imaginary along Gamma-N in the T-1 branches. Within the quasiharmonic approximation, we predict the thermal equation of state and other properties including the thermal expansion coefficient, Hugoniot curves, heat capacity, Gruneisen parameter, and Debye temperature. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3688344]
原文出处	://WOS:000301729200024
公开日期	2013-02-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/60142]
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	F. Luo,L. C. Cai,X. R. Chen,et al. Ab initio calculation of lattice dynamics and thermodynamic properties of beryllium[J]. Journal of Applied Physics,2012,111(5).
APA	F. Luo,L. C. Cai,X. R. Chen,F. Q. Jing,&D. Alfe.(2012).Ab initio calculation of lattice dynamics and thermodynamic properties of beryllium.Journal of Applied Physics,111(5).
MLA	F. Luo,et al."Ab initio calculation of lattice dynamics and thermodynamic properties of beryllium".Journal of Applied Physics 111.5(2012).

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