Professor M. W. Finnis
Thomas Young Centre:
London Centre for Theory and Simulation of Materials,
Imperial College London, U.K.

Interatomic forces in oxides

Abstract: Several approaches to the atomistic simulation of oxides have been used over the last fifty years, ranging from simple ionic models (Born), electron-gas models (Gordon-Kim), shell models (Overhauser), Charge transfer models (Streitz-Mintmire), multibody interactions (Wilson-Madden, Scandalo-Tangney), tight-binding and others. I will review the relationship between these approaches and some of their successes and failures compared to first-principles calculations, with particular reference to my own group's experience with ZrO₂, Al₂O₃ and SrTiO₃ and defect chemistry.

The seminar takes place on Tuesday, September 21, 1:30 p.m. in the ICAMS seminar room UHW 11/1102, Stiepeler Straße 129, 44801 Bochum.

For further information contact Prof. Ralf Drautz, ralf.drautz@rub.de.