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PHYSICAL REVIEW B 83, 144113 (2011) Structural and thermodynamic properties of compressed palladium: Ab initio and molecular
 

Summary: PHYSICAL REVIEW B 83, 144113 (2011)
Structural and thermodynamic properties of compressed palladium: Ab initio and molecular
dynamics study
Zhong-Li Liu*
and Jie-Hui Yang
College of Physics and Electric Information, Luoyang Normal University, Luoyang 471022, China
Ling-Cang Cai and Fu-Qian Jing
Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, P.O. Box 919-102,
Mianyang 621900, Sichuan, China
Dario Alf`e
Department of Earth Sciences and Department of Physics and Astronomy, Thomas Young Centre at UCL, and
London Centre for Nanotechnology, UCL, Gower Street, London WC1E 6BT, United Kingdom
(Received 20 October 2010; published 26 April 2011)
First-principles and classical molecular dynamics simulations have been performed to study the structural
and thermodynamic properties of Pd under pressure. By comparing the Gibbs free energy, in the quasiharmonic
approximation (QHA), of the face-centered cubic (fcc) phase with those of the hexagonal-close-packed (hcp) and
body-centered-cubic (bcc) phases we found that the fcc phase is stable up to 500 GPa and 5000 K. The predicted
high-temperature elastic constants of fcc Pd agree well with experiments. The phonon dispersion curves are
obtained at various pressures. In contrast with experiments we did not observe any phonon anomalies in Pd.
We reproduced the thermodynamic properties of Pd accurately by taking into account the electron and phonon

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences