Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1563207 | Computational Materials Science | 2008 | 6 Pages |
Abstract
We present here a systematic scheme of calculating the point defect parameters by studying finite clusters and obtain the thermodynamic limits to calculate defect properties. This is an attempt to minimize the approximations introduced by the present quasi-lattice Mott–Littleon technique. The scheme is computationally more demanding as far as the computational algorithm is concerned. The usefulness of the scheme is demonstrated by estimating Schottky energy in the well studied NaCl crystal. The estimated energy compares fairly well with the existing experimental and theoretical results.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Charudatt Y. Kadolkar, Munima B. Sahariah,