The core structure and stability of the 90º partial dislocation was studied within isotropic elasticity theory, using ab initio total energy calculations. A double-period reconstruction was found to be more stable, than a single-period reconstruction, for a broad range of stress states. Analysis of the ab initio results showed, furthermore, that elasticity theory was valid for dislocation spacings which were as small as 1 to 2nm; thus showing that ab initio calculations could provide reliable parameters for continuum theory analysis.

Structure and Energy of the 90º Partial Dislocation in Diamond: a Combined Ab Initio and Elasticity Theory Analysis. X.Blase, K.Lin, A.Canning, S.G.Louie, D.C.Chrzan: Physical Review Letters, 2000, 84[25], 5780-3