Monte Carlo simulations of the stability of δ-Pu

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....

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2003-06, Vol.15 (24), p.L371-L376
Main Authors: Landa, Alex, Söderlind, Per, Ruban, Andrei
Format: Article
Language:English
Subjects:
1st-principles theory
alpha-pu
approximation
Condensed matter: electronic structure, electrical, magnetic, and optical properties
crystal-structures
density-functional theory
electronic-structure
equilibrium properties
Exact sciences and technology
light actinides
Magnetic phase boundaries (including magnetic transitions, metamagnetism, etc.)
Magnetic properties and materials
Magnetically ordered materials: other intrinsic properties
Physics
plutonium
transition-metal alloys
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Summary: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).
ISSN:0953-8984
1361-648X
1361-648X
DOI:10.1088/0953-8984/15/24/103