Thermodynamic properties of Cu under high pressure

The total energies, structural properties and elastic constants of Cu at T=0 k have been calculated by the full-potential linearized muffin-tin orbital (FP-LMTO) scheme within the generalized gradient approximation (GGA) correction in the frame of density functional theory. Through the quasi-harmoni...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2007-05, Vol.394 (1), p.14-17
Main Authors: Liu, Yao-Bei, Li, Xu-Sheng, Feng, You-Li, Cui, Yan-Ling, Han, Xu
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Elasticity, elastic constants
Exact sciences and technology
Full-potential linearized muffin-tin orbital
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
Physics
Thermal expansion
thermomechanical effects and density
Thermal properties of condensed matter
Thermal properties of crystalline solids
Thermodynamic properties
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Summary:The total energies, structural properties and elastic constants of Cu at T=0 k have been calculated by the full-potential linearized muffin-tin orbital (FP-LMTO) scheme within the generalized gradient approximation (GGA) correction in the frame of density functional theory. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume V/ V 0 on pressure P, cell volume V on temperature T, linear thermal expansion on temperature and Debye temperature Θ and specific heat C V on pressure are successfully obtained. The obtained pressure dependence of the normalized volume at 300 K is in excellent agreement with the experimental results.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2007.02.001