ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We have recently produced a Lifson-Warshel force field for the silicon crystal. This field, that goes further than the harmonic approximation, is particularly adapted for the calculation of defect structures. It requires five free parameters, but one of them in the field already produced, the linear bending term, is significant for the perfect lattice structure only and should be eliminated in dealing with defect structures. Also, one of the fixed parameters can be adjusted to fit precisely the experimental value of the stacking fault energy. We show that an excellent fitting of the phonon dispersion curves, in the least squares sense, is obtained with the parameters thus changed. We illustrate the use of this field in discussing the problem of reconstruction of the 90° partial dislocation in silicon.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560230329
