Location of krypton atoms in uranium dioxide

For the first time, an ab initio calculation method is applied to study the behaviour of a fission product in uranium dioxide. Among the various consi dered point defects (interstitial, uranium or oxygen vacancy, divacancy and neutral trivacancy also called Schottky trio defect), the krypton atoms ar e found to be located preferentially in Schottky trio defects. This result confirms previous theoretical and experimental studies. (C) 1999 Elsevier S cience B.V. All rights reserved.