First-principles study of lattice dynamics and thermodynamics ofosmium under pressure

doi:10.1088/1674-1056/19/2/026301

中国物理B ›› 2010, Vol. 19 ›› Issue (2): 26301-026301.doi: 10.1088/1674-1056/19/2/026301

First-principles study of lattice dynamics and thermodynamics ofosmium under pressure

李泽仁¹, 王荣波¹, 刘波², 顾牡², 刘小林², 黄世明², 倪晨²

(1)Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China; (2)Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, Pohl Institute of Solid State Physics, Tongji University, Shanghai 200092, China

收稿日期:2008-12-22 修回日期:2008-12-22 出版日期:2010-02-15 发布日期:2010-02-15
基金资助:
Project supported by National Natural Science Associated Foundation (NSAF) of China (Grant No.~10776024), and the Program for Young Excellent Talents in Tongji University.

First-principles study of lattice dynamics and thermodynamics ofosmium under pressure

Liu Bo(刘波)^a), Gu Mu(顾牡)^a)†, Liu Xiao-Lin(刘小林)^a), Huang Shi-Ming(黄世明)^a), Ni Chen(倪晨)^a), Li Ze-Ren(李泽仁)^b), and Wang Rong-Bo(王荣波)^b)

^a Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, Pohl Institute of Solid State Physics, Tongji University, Shanghai 200092, China; ^b Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China

Received:2008-12-22 Revised:2008-12-22 Online:2010-02-15 Published:2010-02-15
Supported by:
Project supported by National Natural Science Associated Foundation (NSAF) of China (Grant No. 10776024), and the Program for Young Excellent Talents in Tongji University.

摘要/Abstract

摘要： We have performed the first-principles linear response calculations of the lattice dynamics, thermal equation of state and thermodynamical properties of hcp Os metal by using the plane-wave pseudopotential method. The thermodynamical properties are deduced from the calculated Helmholtz free energy by taking into account the electronic contribution and lattice vibrational contribution. The phonon frequencies at Gamma point are consistent with experimental values and the dispersion curves at various pressures have been determined. The calculated volume, bulk modulus and their pressure derivatives as a function of temperature are in excellent agreement with the experimental results. The calculated specific heat indicates that the electronic contribution is important not only at very low temperatures but also at high temperatures due to the electronic thermal excitation. The calculated Debye temperature at a very low temperature is in good agreement with experimental values and drops to a constant until 100~K.

Abstract: We have performed the first-principles linear response calculations of the lattice dynamics, thermal equation of state and thermodynamical properties of hcp Os metal by using the plane-wave pseudopotential method. The thermodynamical properties are deduced from the calculated Helmholtz free energy by taking into account the electronic contribution and lattice vibrational contribution. The phonon frequencies at Gamma point are consistent with experimental values and the dispersion curves at various pressures have been determined. The calculated volume, bulk modulus and their pressure derivatives as a function of temperature are in excellent agreement with the experimental results. The calculated specific heat indicates that the electronic contribution is important not only at very low temperatures but also at high temperatures due to the electronic thermal excitation. The calculated Debye temperature at a very low temperature is in good agreement with experimental values and drops to a constant until 100~K.

Key words: osmium, lattice dynamics properties, thermodynamics properties

中图分类号: (Other thermodynamical quantities)

65.40.G-

62.50.-p (High-pressure effects in solids and liquids) 64.30.-t (Equations of state of specific substances) 63.20.D- (Phonon states and bands, normal modes, and phonon dispersion) 62.20.D- (Elasticity) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)

刘波, 顾牡, 刘小林, 黄世明, 倪晨, 李泽仁, 王荣波. First-principles study of lattice dynamics and thermodynamics ofosmium under pressure[J]. 中国物理B, 2010, 19(2): 26301-026301.

Liu Bo(刘波), Gu Mu(顾牡), Liu Xiao-Lin(刘小林), Huang Shi-Ming(黄世明), Ni Chen(倪晨), Li Ze-Ren(李泽仁), and Wang Rong-Bo(王荣波). First-principles study of lattice dynamics and thermodynamics ofosmium under pressure[J]. Chin. Phys. B, 2010, 19(2): 26301-026301.

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First-principles study of lattice dynamics and thermodynamics ofosmium under pressure

First-principles study of lattice dynamics and thermodynamics ofosmium under pressure

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