Document Detail


First-principles study of the elastic and thermodynamic properties of CaSiO(3) perovskite.
MedLine Citation:
PMID:  21694039     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
The thermodynamic and elastic properties of CaSiO(3) perovskite are investigated at high pressures and temperatures using the plane wave pseudopotential method within the local density approximation. The athermal elastic moduli of CaSiO(3) perovskite are calculated as a function of pressure up to 200 GPa. The calculated results are in excellent agreement with available experimental data at high pressure, and compare favourably with other pseudopotential predictions over the pressure regime studied. It is also found that the elastic anisotropy drops rapidly with the increase of pressure initially, and then decreases more slowly at higher pressures. The thermodynamic properties of CaSiO(3) perovskite are predicted using the quasi-harmonic Debye model for the first time; the heat capacity and the thermal expansion coefficient agree with the observed values at ambient conditions and the other calculations at high pressures and temperatures.
Authors:
Z J Liu; X W Sun; Q F Chen; L C Cai; H Y Wu; S H Ge
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Publication Detail:
Type:  Journal Article     Date:  2007-05-09
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  19     ISSN:  0953-8984     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2007 Jun 
Date Detail:
Created Date:  2011-06-22     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  England    
Other Details:
Languages:  eng     Pagination:  246103     Citation Subset:  -    
Affiliation:
Department of Physics, Lanzhou City University, Lanzhou 730070, People's Republic of China. Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Academy of Engineering Physics, PO Box 919-102, Mianyang 621900, People's Republic of China. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, People's Republic of China.
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