Karin Lin1, D. C. Chrzan2
CMES-Computer Modeling in Engineering & Sciences, Vol.3, No.2, pp. 201-212, 2002, DOI:10.3970/cmes.2002.003.201
Abstract The 90° partial dislocation in Si is studied using a combination of Tersoff potentials and isotropic elasticity theory. Both periodic supercells and cylindrical cells are employed and the results compared. The dislocation core radius is extracted by fitting the results of atomic scale calculations to an expression for the elastic energy of the dislocation. The energy differences between two proposed reconstructions of the dislocation core are computed and found to depend systematically on the stress field imposed on the dislocation. It is suggested that hydrostatic stresses may introduce a core transformation. More >
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