Phys. Rev. Lett. 92, 095503 (2004) [4 pages]New Pseudophase Structure for α-PuReceived 7 May 2003; published 3 March 2004 We propose a new pseudophase crystal structure, based on an orthorhombic distortion of the diamond structure, for the ground-state α phase of plutonium. Electronic-structure calculations in the generalized-gradient approximation give approximately the same total energy for the two structures. Interestingly, our new pseudophase structure is the same as the γ-Pu structure except with very different b/a and c/a ratios. We show how the contraction relative to the γ phase, principally in the z direction, leads to an α-like structure in the [0,1,1] plane and reproduces the short range bonds of the α phase. This is an important link between two complex structures of Pu and opens new possibilities for exploring the very rich phase diagram of Pu through theoretical calculations. © 2004 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.92.095503
DOI:
10.1103/PhysRevLett.92.095503
PACS:
61.50.Ks, 64.30.+t, 64.70.Kb
See AlsoReply: P. Söderlind, B. Sadigh, and K. T. Moore, Comment on “New Pseudophase Structure for α-Pu”, Phys. Rev. Lett. 93, 199601 (2004). Reply: J. Bouchet, R. C. Albers, M. D. Jones, and G. Jomard, Bouchet et al. Reply, Phys. Rev. Lett. 93, 199602 (2004). |
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