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Theoretical modeling of the structure of tilt grain boundaries in crystalline silicon

Research paper by V. Yu. Lazebnych, A. S. Mysovsky

Indexed on: 05 Dec '12Published on: 05 Dec '12Published in: Physics of the Solid State



Abstract

This paper reports on the results of the calculation of the structures of tilt grain boundaries in crystalline silicon. The calculation has been performed using the classical molecular mechanics method with the Tersoff potential. The calculation of the phonon spectrum has demonstrated that there are several frequency ranges corresponding to vibrations localized along the grain boundary.