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

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

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.

Keywords: osmium lattice dynamics properties thermodynamics properties

Received: 22 December 2008
Revised: 22 December 2008
Accepted manuscript online:

PACS:	65.40.G-	(Other thermodynamical quantities)
	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)

Fund: Project supported by National Natural Science Associated Foundation (NSAF) of China (Grant No. 10776024), and the Program for Young Excellent Talents in Tongji University.

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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 2010 Chin. Phys. B 19 026301

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

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