Ab initio calculations of elastic properties of compressed pt

Propin, Menendez E and Singh, AK (2007) Ab initio calculations of elastic properties of compressed pt. Physics Review B, 76 (5).

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Abstract

First-principles calculations of the equation of state and single-crystal elastic constants of platinum have been carried out to 650GPa using density-functional theory (DFT). The present equation of state deduced at 300K agrees very well with the earlier computational results. The zero-pressure bulk modulus and its pressure derivative obtained in this study are in better agreement with the measured values than those from the earlier calculations. A comparison of the electronic energies indicates that the face-centered-cubic phase is more stable than the hexagonal-close-packed and body-centered-cubic phases up to at least 650GPa . The values of the zero-pressure single-crystal elastic constants are also close to the experimental values. We also present the high-pressure electronic and vibrational densities of states, as well as the thermal contributions to the free energy.

Item Type: Journal Article
Uncontrolled Keywords: Elastic properties;Density-functional theory (DFT)
Subjects: PHYSICS > Physics(General)
Division/Department: Other, Materials Science Division
Depositing User: M/S ICAST NAL
Date Deposited: 17 Nov 2008
Last Modified: 07 Jul 2010 13:24
URI: http://nal-ir.nal.res.in/id/eprint/4861

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