Propin, Menendez E and Singh, AK (2007) Ab initio calculations of elastic properties of compressed pt. Physics Review B, 76 (5).Full text not available from this repository.
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|
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