Density-functional calculations of alpha-Pu-Ga(Al) alloys
2007 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, Vol. 444, 296-299 p.Article in journal (Refereed) Published
First-principles methods are employed to study the ground-state atomic volumes of alpha-Pu-Ga(Al) alloys. It is shown that a random distribution of Ga(Al) atoms in the monoclinic lattice of alpha-Pu results in a maximum expansion of this lattice and creation of the so-called alpha'-Pu phase. Any kind of ordering of Ga(Al) atoms on the monoclinic lattice results in a shrinking of the lattice constant while the ordered alpha(8)-(Pu-Ga(Al)) configuration yields the smallest lattice constant which is very close to that of pure alpha-Pu. In addition, energetics of the ordered (unrelaxed and relaxed) and disordered configurations is discussed.
Place, publisher, year, edition, pages
2007. Vol. 444, 296-299 p.
actinide alloys and compounds, crystal structure, computer simulations, plutonium, systems
Metallurgy and Metallic Materials
IdentifiersURN: urn:nbn:se:kth:diva-17017DOI: 10.1016/j.jallcom.2006.08.338ISI: 000249996400058ScopusID: 2-s2.0-34548140489OAI: oai:DiVA.org:kth-17017DiVA: diva2:335060
QC 201005252010-08-052010-08-052014-11-11Bibliographically approved