Review of Calculations on Point Defect Properties in Delta-Pu

Allen, P. G.¹  Wolfer, W. G.¹ 

[1] Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

关键词: VACANCIES;    PLUTONIUM-DELTA;    FORMATION HEAT;    DENSITY FUNCTIONAL METHOD;    ACTIVATION ENERGY;    SPIN ORIENTATION;    VOLUME;    RELAXATION;    SELF-DIFFUSION;    SWELLING;    VOIDS;    INTERSTITIALS;   

DOI  :  10.2172/1223841
RP-ID  :  LLNL-TR--676992
PID  :  OSTI ID: 1223841
Others  :  TRN: US1500826

美国|英语

来源: SciTech Connect

【 摘 要 】

The results of theoretical predictions of properties for vacancies and self-interstitial atoms (SIA) in ??-Pu are presented and reviewed. Three methods have been used for these predictions, namely the modified embedded atom method (MEAM), density functional theory (DFT) with and without spin polarization, and continuum mechanics (CM) models adapted to plutonium. The properties considered are formation and migration energies, and relaxation volumes of vacancies and SIA. Predicted values vary considerably. Nevertheless, all three methods predict that the activation energy for self-diffusion by vacancies is of similar magnitude as the SIA formation energy. Furthermore, the absolute magnitudes of relaxation volumes for vacancies and SIA are also similar, indicating that there exist no large bias for radiation-induced void swelling.