Monte Carlo simulations of the stability of delta-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. 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).

Nyckelord

density-functional theory

transition-metal alloys

1st-principles theory

electronic-structure

crystal-structures

light actinides

equilibrium properties

alpha-pu

approximation

plutonium

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