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Ab initio calculations of the thermodynamics and phase diagram of zirconium Yan-Jun Hao,1,2,* Lin Zhang,1, Xiang-Rong Chen,2 Ling-Cang Cai,1 Qiang Wu,1 and Dario Alf3
 

Summary: Ab initio calculations of the thermodynamics and phase diagram of zirconium
Yan-Jun Hao,1,2,* Lin Zhang,1, Xiang-Rong Chen,2 Ling-Cang Cai,1 Qiang Wu,1 and Dario Alfè3
1Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics,
P.O. Box 919-102, Mianyang 621900, People's Republic of China
2College of Physical Science and Technology, Sichuan University, Chengdu 610064, People's Republic of China
3Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom
Received 5 May 2008; revised manuscript received 13 July 2008; published 1 October 2008
The finite-temperature density-functional theory and quasiharmonic lattice dynamics are used to calculate
the Gibbs free energy and quasiharmonic phonons of the hexagonal-close-packed hcp and omega crystal
structures for Zr. The hcp phonon dispersions agree with experiment; the phonon dispersions have not been
measured yet. From the free energy, the volume thermal expansion coefficients of -Zr are predicted. The
calculated volume thermal expansion coefficients for -Zr are in good agreement with the experiment data at
T 100 K. Our calculated results found that at zero-temperature the lowest-energy phase is not the but the
hcp phase. This conclusion is in accordance with the result of Schnell and Albers, but in disagreement with
those of Ahuja et al. and Jona and Marcus. The predicted phase boundary of is in good agreement with
the available experiment; however, other theoretical results are far from the experiment at high temperatures.
DOI: 10.1103/PhysRevB.78.134101 PACS number s : 64.70.K
As one of the group IV transition metals, zirconium has
been broadly applied in aerospace, medical, and nuclear
fields due to their high strength, light weight, corrosion re-

  

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

 

Collections: Physics; Geosciences