Electronic Energies of Interaction of Point Defects with Interfaces and Grain Boundaries |
| J.O. Vasseur, P.A. Deymier, A. Akjouj, L. Dobrzynski and B. Djafari-Rouhani Equipe Internationale de Dynamique des Interfaces, Laboratoire de Dynamique et Structure des Matériaux Moléculaires, U.R.A. CNRS n° 801 - UFR de Physique, Université de Lille I, 59655 Villeneuve d'Ascq, Cedex, France |
| Received: May 21, 1991 |
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| The electronic energies of interaction of a point defect with interfaces and grain boundaries are calculated, as a function of the distance x03 between the point defect and the corresponding planar defect. These interaction energies are shown to have the same type of oscillations as the corresponding local electronic densities. Therefore the electronic interactions more significantly affect the energy of segregation of point defects towards interfaces when x03 is in the near vicinity of these interfaces, while at large distances the contribution of elastic interactions can dominate. |
| DOI: 10.12693/APhysPolA.81.39 PACS numbers: 71.20.-b, 73.40.-c, 61.70.Yq, 68.35.Dv |