A first-principles calculation method was using to study the behaviour of a fission product in this oxide for the first time. Among the various point defects which were considered (interstitial, U-vacancy, O-vacancy, divacancy, neutral trivacancy), the Kr atoms were found to be located preferentially in Schottky trio defects. This confirmed previous theoretical and experimental conclusions.

Location of Krypton Atoms in Uranium Dioxide. T.Petit, G.Jomard, C.Lemaignan, B.Bigot, A.Pasturel: Journal of Nuclear Materials, 1999, 275[1], 119-23