Defect processes in Be 12 X (X = Ti, Mo, V, W)

[摘要] The stability of intrinsic point defects in Be₁₂X intermetallics (where X  =  Ti, V, Mo or W) are predicted using density functional theory simulations and discussed with respect to fusion energy applications. Schottky disorder is found to be the lowest energy complete disorder process, closely matched by Be Frenkel disorder in the cases of Be₁₂V and Be₁₂Ti. Antitisite and X Frenkel disorder are of significantly higher energy. Small clusters of point defects including Be divacancies, Be di-interstitials and accommodation of the X species on two Be sites were considered. Some di-interstitial, divacancy and X_2Be combinations exhibit negative binding enthalpy (i.e. clustering is favourable), although this is orientationally dependent. None of the Be₁₂X intermetallics are predicted to exhibit significant non-stoichiometry, ruling out non-stoichiometry as a mechanism for accommodating Be depletion due to neutron transmutation.

[关键词] density functional theory;beryllide;beryllium