Dislocationstructuresindiamonddensity-functionalbased.PDFVIP

Online available at: http://www.scientifi Copyright Trans Tech Publications, Switzerland Dislocation structures in diamond: density-functional based modelling and high resolution electron microscopy
¨ A. T. Blumenau , T. Frauenheim , S. Oberg , B. Willems and G. Van Tendeloo ¨ Department of Physics, Universitat Paderborn, D-33098 Paderborn, Germany  ˚ ˚ Department of Mathematics, University of Lulea, S90187, Lulea, Sweden
Department of Physics-EMAT, University of Antwerp (RUCA), B-2020 Antwerp, Belgium Keywords: dislocations, diamond, density-functional theory, tight-binding, electron microscopy Abstract. The core structures of perfect 60 and edge dislocations in diamond are investigated atom- istically 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. HRTEM im- age simulation allows a comparison between theoretically predicted and experimentally observed structures. 1 Introduction As in many other crystalline materials, dislocations are common defects in diamond. Chemically pure type IIa diamond has been reported to contain a dislocation density of up to     and boron containing type IIb also proves to be dislocation-rich [1, 2, 3]. Natural gem-quality type Ia diamond however, where nitrogen is present in an aggregate