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Symmetry reduction of δ-plutonium: an electronic-structure effect

Published online by Cambridge University Press:  26 February 2011

Kevin T. Moore ,
Per Söderlind ,
Adam J. Schwartz  and
David Laughlin
Kevin T. Moore
Affiliation:
moore78@llnl.gov, Lawrence Livermore National Laboratory, Chemistry and Materials Science, 7000 East Ave., Livermore, CA, 94550, United States, 945-422-9741, 925-422-6892
Per Söderlind
Affiliation:
soderlind2@llnl.gov
Adam J. Schwartz
Affiliation:
Schwartz6@llnl.gov
David Laughlin
Affiliation:
dl0p@andrew.cmu.edu
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Abstract

Using first-principles density-functional theory calculations, we show that the anomalously large anisotropy of δ-plutonium is a consequence of greatly varying bond-strengths between the 12 nearest neighbors. Employing the calculated bond strengths, we expand the tenants of classical crystallography by incorporating anisotropy of chemical bonds, which yields a structure with the monoclinic space group Cm for δ-plutonium rather than face-centered cubic Fm3m. The reduced space group for δ-plutonium enlightens why the ground state of the metal is monoclinic, why distortions of the metal are viable, and has considerable implications for the behavior of the material as it ages. These results illustrate how an expansion of classical crystallography that accounts for anisotropic electronic structure can explain complicated materials in a novel way.

Keywords

crystallographic structureactinideelastic properties
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 893: Symposium JJ – Actinides 2005 – Basic Science, Applications and Technology , 2005 , 0893-JJ03-02
Copyright
Copyright © Materials Research Society 2006

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References

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