New Pseudo-Phase Structure for $\alpha$-Pu

Abstract

In this paper we propose a new pseudo-phase 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 pseudo-phase structure is the same as the Pu $\gamma$-phase 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. This is an important link between two complex structures of plutonium and opens new possibilities for exploring the very rich phase diagram of Pu through theoretical calculations.

References in corpus (1)

• Ground State Theory of delta-Pu

Cited by in corpus (6)

• Nature of the 5f states in actinide metals
• Magnetic state of plutonium ion in metallic Pu and its compounds
• Site-Selective Electronic Correlation in alpha-Plutonium Metal
• An dynamical-mean-field-theory investigation of specific heat and electronic structure of $\alpha$ and $\delta$-plutonium
• The Electronic Correlation Strength of Pu
• A High Pressure Distorted a-Uranium (Pnma) Structure in Plutonium