Density-Functional Calculations of α, β, γ, δ, δ, and ϵ Plutonium

Per Söderlind and Babak Sadigh
Phys. Rev. Lett. 92, 185702 – Published 5 May 2004

Abstract

Total energies for the six known polymorphs of plutonium metal have been calculated within spin and orbital polarized density-functional theory as a function of lattice constant. Theoretical equilibrium volumes and bulk moduli correspond well with experimental data and the calculated total energies are consistent with the known phase diagram of Pu. It is shown that a preference for the formation of magnetic moments, increasing through the αβγ phases, explains their position in the ambient pressure phase diagram and their anomalous variation of atomic density. A simple model is presented that establishes a relationship between atomic density, crystal symmetry, and magnetic moments which is universally valid for all Pu phases.

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  • Received 22 October 2003

DOI:https://doi.org/10.1103/PhysRevLett.92.185702

©2004 American Physical Society

Authors & Affiliations

Per Söderlind and Babak Sadigh

  • Lawrence Livermore National Laboratory, University of California, P.O. Box 808, Livermore, California 94550, USA

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Issue

Vol. 92, Iss. 18 — 7 May 2004

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