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First principles calculations of the structure and elastic constants of alpha, beta and gamma uranium

Author:
Beeler, Benjamin  Deo, Chaitanya  Baskes, Michael  Okuniewski, Maria  


Journal:
JOURNAL OF NUCLEAR MATERIALS


Issue Date:
2013


Abstract(summary):

This study analyzes structural and elastic properties of five uranium crystal structures: the face centered orthorhombic A20 (alpha phase), the tetragonal D8(b) (beta phase), body centered tetragonal (bct), body centered cubic (gamma phase) and face centered cubic structures. Calculations are performed within the density functional theory framework employing the Projector Augmented Wave method and the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) of the exchange correlation. The elastic constants are used to compute polycrystalline elastic moduli, Poisson's ratio and the Debye temperature for all five structures. The alpha and gamma phase properties are compared with theoretical and experimental results. The complex tetragonal 30 atom beta phase is examined in detail. Representation of the beta phase by a bct structure is examined; we find that the structure of the beta phase is significantly different from the bct phase but exhibits similar elastic properties. This is the first comprehensive investigation into the elastic constants of uranium utilizing the PBE-GGA. (c) 2012 Elsevier B.V. All rights reserved.


Page:
143---151


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