Total-energy calculations for point defects in metals
β Scribed by P.H. Dederichs; T. Hoshino; B. Drittler; K. Abraham; R. Zeller
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 528 KB
- Volume
- 172
- Category
- Article
- ISSN
- 0921-4526
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π SIMILAR VOLUMES
Total energy calculations are presented for zirconia in its tetragonal and cubic structure. The results show that the phase transition from tetragonal to cubic is driven by the thermal motion of the oxygen atoms. The theoretical value of the cohesive energy is in good agreement with experiment. The
A model is proposed and calculated for the elastic interactions between two single point defects, between string-clusters with single point defects, and between platelet-clusters with single defects. The analysis of the elastic model shows no interactions between single defects but appreciable inter