Point defect thermodynamics and diffusion in Fe3C: A first-principles study
β Scribed by Chao Jiang; B.P. Uberuaga; S.G. Srinivasan
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 780 KB
- Volume
- 56
- Category
- Article
- ISSN
- 1359-6454
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π SIMILAR VOLUMES
The purpose of this study is to investigate the modes of vibration of the self-interstitial atoms and the vacancy in bcc iron and to estimate how the vibrational properties can affect the stability of these defects. The phonon density of states of the vacancy and the self-interstitials have been cal
The structural relaxation and formation energies of intrinsic vacancies in cubic-BaTiO 3 were studied by using a first-principles planewave-based pseudopotential calculation. The calculated defect formation energies and the atomic relaxations were compared with previously reported data for SrTiO 3 [