BARC/PUB/2014/1148

 
 

Ab-initio Study of High Temperature Lattice Dynamics of BCC Zirconium (β-Zr) and Uranium (γ-U)

 
     
 
Author(s)

Ghosh, P. S.; Arya, A.; Dey, G. K.
(MSD)

Source

AIP Conference Proceedings, 2014. Vol. 1591: pp. 1062-1064

ABSTRACT

Using self consistent ab-initio lattice dynamics calculations, we show that bcc structures of Zr and U phases become stable at high temperature by phonon-phonon interactions. The calculated temperature dependent phonon dispersion curve (PDC) of β-Zr match excellently with experimental PDC. But the calculated PDC for γ-U shows negative phonon frequencies even at solid to liquid transition temperature. We show that this discrepancy is due to an overestimation of instability depth of bcc U phase which is removed by incorporation of spin-orbit coupling in the electronic structure calculations.

 
 
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