Distortion of crystals by point defects
1962; Elsevier BV; Volume: 18; Issue: 1 Linguagem: Inglês
10.1016/0003-4916(62)90060-x
ISSN1096-035X
Autores Tópico(s)Non-Destructive Testing Techniques
ResumoA Green's function method is presented for calculating the static distortion and the accompanying energy change due to a point defect in a crystal. The method, which is based on an expansion of the potential energy of the crystal up to quadratic terms in the displacements of the atoms from their equilibrium positions in the undistorted crystal, permits the simultaneous relaxation of the position of all atoms in the crystal. The method is illustrated by applying it to the case of a substitutional impurity in a face-centered cubic crystal. A method for evaluating the Green's functions is discussed in detail.
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