Document Detail

Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity.
MedLine Citation:
PMID:  21817394     Owner:  NLM     Status:  In-Data-Review    
We report a detailed ab initio study for body-centered-cubic (bcc) Ta within the framework of the quasiharmonic approximation (QHA) to refine its thermal equation of state and thermodynamic properties. Based on the excellent agreement of our calculated phonon dispersion curve with experiment, the accurate thermal equations of state and thermodynamic properties are well reproduced. The thermal equation of state (EOS) and EOS parameters are considerably improved in our work compared with previous results by others. Furthermore, at high temperatures, the excellent agreement of our obtained thermal expansion and Hugoniot curves with experiments greatly verifies the validity of the quasiharmonic approximation at higher temperatures. It is known that pressure suppresses the vibrations of atoms from their equilibrium positions, i.e. the bondings among atoms are strengthened by pressure; for the same temperature, anharmonicity becomes less important at high pressure. Thus the highest valid temperature of the QHA can be reasonably extended to the larger range.
Zhong-Li Liu; Ling-Cang Cai; Xiang-Rong Chen; Qiang Wu; Fu-Qian Jing
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Publication Detail:
Type:  Journal Article     Date:  2009-02-04
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  21     ISSN:  0953-8984     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2009 Mar 
Date Detail:
Created Date:  2011-08-05     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  England    
Other Details:
Languages:  eng     Pagination:  095408     Citation Subset:  -    
Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, PO Box 919-102, 621900 Mianyang, Sichuan, People's Republic of China. Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610065, People's Republic of China.
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