Phonon mechanisms and transformation paths in Pu.
A long-standing problem in Pu science is the crystallographic mechanism for the delta-->alpha' (fcc-->monoclinic) transformation. Orientation relations between the two structures impose severe restrictions on the possible mechanisms and require the transition to be reconstructive, which we describe as a sequence of three displacive transitions: fcc-->trigonal-->hexagonal-->monoclinic. We predict instabilities along the Lambda and Sigma branches in the phonon dispersion of the delta phase and formulate a free energy to describe the displacement of atoms across the transition. We suggest that the delta-->alpha' transition in Pu lies at the threshold of a change in character of the orientation relationship from lighter to heavier actinides, correlating with changes in electron itinerancy, magnetism, and volume.
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
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