New pseudophase structure for alpha-Pu.
We propose a new pseudophase crystal structure, based on an orthorhombic distortion of the diamond structure, for the ground-state alpha 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 gamma-Pu structure except with very different b/a and c/a ratios. We show how the contraction relative to the gamma phase, principally in the z direction, leads to an alpha-like structure in the [0,1,1] plane and reproduces the short range bonds of the alpha 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.
Bouchet
J
J
Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
Albers
R C
RC
Jones
M D
MD
Jomard
G
G