Newphysicsofthe30partialdislocationinsiliconrevealed.PDFVIP

J. Phys.: Condens. Matter 12 (2000) 10029–10037. Printed in the UK PII: S0953-8984(00)17497-1 New physics of the 30◦ partial dislocation in silicon revealed through ab initio calculation ´ ´ Gabor Csanyi†, Torkel D Engeness†, Sohrab Ismail-Beigi‡ and T A Arias§ † Department of Physics, Massachusetts Institute of Technology, Cambridge, MA, USA ‡ Lawrence Berkeley National Laboratory, CA, USA § Laboratory of Atomic and Solid State Physics, Cornell University, NY, USA Received 28 September 2000 Abstract. On the basis of ab initio calculation, we propose a new structure for the fundamental excitation of the reconstructed 30◦ partial dislocation in silicon. This soliton has a rare structure involving a fivefold-coordinated atom near the dislocation core. The unique electronic structure of this defect is consistent with the electron spin-resonance signature of the hitherto enigmatic thermally stable R centre of plastically deformed silicon. We present the first ab initio determination of the free energy of the soliton, which is also in agreement with the experimental observation. This identification suggests the possibility of an experimental determination of the density of solitons, a key defect in understanding the plastic flow of the material. Dislocations are central to the understanding of the mechanical response of materials. The mechanical behaviour of any crystalline material is determined by a hierarchy of crystalline defects of successively lower dimension. Grain boundaries are two-dimensional defects that control the evolution of the microstructure of the material. The creation and motion