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Theoretical study of protactinium at high pressure

Published online by Cambridge University Press:  26 February 2011

Börje Johansson ,
Sa Li ,
Eyvaz Eyvaz  and
Rajeev Ahuja
Börje Johansson
Affiliation:
[email protected], Royal Institute of Technology, Applied Materials Physics, Sweden
Sa Li
Affiliation:
[email protected]
Eyvaz Eyvaz
Affiliation:
[email protected]
Rajeev Ahuja
Affiliation:
[email protected]
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Abstract

We have studied the crystal structure of Pa metal under high pressure by means of first-principles calculations based on the density functional theory (DFT) using the generalized gradient approximation (GGA). The body centered tetragonal (bct) to orthorhombic (α-U) phase transition was calculated to take place at 29 GPa and with a volume change of 1.3%. The calculated c/a for the bct phase reaches the ideal c/a value (0.816) at around 50 GPa. A bulk modulus of 113 GPa was derived from a Murnaghan equation of state (EOS) fitting procedure. Our results are in general good agreement with recent experiment performed by Haire et al. [Phys. Rev. B 67, 134101 (2003)]. We have also calculated the phonon spectrum for fcc, bct and bcc Pa. The latter gives imaginary frequencies showing the low temperature instability of this crystallographic phase for Pa.

Keywords

actinidephase transformationstructural
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 893: Symposium JJ – Actinides 2005 – Basic Science, Applications and Technology , 2005 , 0893-JJ06-06
Copyright
Copyright © Materials Research Society 2006

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References

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