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The Core Structure and Energy of the 90° Partial Dislocation in Si

Karin Lin1, D. C. Chrzan2

Department of Physics, University of California, Berkeley, CA, USA and Center for Advanced Materials, Ernest Orlando Lawrence Berkeley National Laboratories, Berkeley, CA, USA.
Department of Materials Science and Engineering, University of California, Berkeley, CA, USA and Center for Advanced Materials, Ernest Orlando Lawrence Berkeley National Laboratories, Berkeley, CA, USA.

Computer Modeling in Engineering & Sciences 2002, 3(2), 201-212. https://doi.org/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.

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Cite This Article

Lin, K., Chrzan, D. C. (2002). The Core Structure and Energy of the 90° Partial Dislocation in Si. CMES-Computer Modeling in Engineering & Sciences, 3(2), 201–212.



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