Dislocation Structures in Diamond: Density-Functional Based Modelling and High-Resolution Electron Microscopy

Abstract

The core structures of perfect 60 £ and edge dislocations in diamond are investigated atomistically in a density-functional based tight-binding approach, and their dissociation is discussed both in terms of structure and energy. Furthermore, high resolution electron microscopy is performed on dislocation cores in high-temperature, high-pressure annealed natural brown diamond, and HRTEM image simulation allows a comparison of theoretically predicted and experimentally observed structures.