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Monte Carlo simulations of the stability of delta-Pu
2003 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 15, no 24, L371-L376 p.Article in journal (Refereed) Published
Abstract [en]

The transition temperature (T-c) for delta-Pu has been calculated for the first time. A Monte Carlo method is employed for this purpose and the effective cluster interactions are obtained from first-principles calculations incorporated with the Connolly-Williams and generalized perturbation methods. It is found that at T-c similar to 548 K, delta-Pu undergoes transformation from a disordered magnetic state to a structure with an anti ferromagnetic spin alignment that is mechanically unstable with respect to tetragonal distortion. The calculated transition temperature is in good agreement with the temperature measured at the gamma --> delta transition (593 K).

Place, publisher, year, edition, pages
2003. Vol. 15, no 24, L371-L376 p.
Keyword [en]
density-functional theory, transition-metal alloys, 1st-principles theory, electronic-structure, crystal-structures, light actinides, equilibrium properties, alpha-pu, approximation, plutonium
Identifiers
URN: urn:nbn:se:kth:diva-22702ISI: 000184410100003OAI: oai:DiVA.org:kth-22702DiVA: diva2:341400
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Ruban, Andrei V.
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