Ab initio calculation of lattice dynamics and thermodynamic properties of beryllium

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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
	2012
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	111 期号:5
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]
部门归属	[luo, fen; 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. [luo, fen; chen, xiang-rong; jing, fu-qian] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [alfe, dario] ucl, dept earth sci, london wc1e 6bt, england.;luo, f (reprint author), china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys res, mianyang 621900, peoples r china.;cai_lingcang@yahoo.com.cn; xrchen@126.com
关键词	Equation-of-state Elastic-constants Transition-metals Pressure Compression
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60142
专题	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).