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Defect properties of albite |
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| Authors: | Stephan Lowitzer Dan J Wilson Björn Winkler Victor Milman Julian D Gale |
| Institution: | 1. Department of Crystallography, Institute for Geosciences, J. W. Goethe University, Altenh?ferallee 1, 60438, Frankfurt am Main, Germany 2. Ludwig Maximilians University, Munich, Germany 3. Accelrys, Inc., 334 Science Park, Cambridge, CB4 0WN, UK 4. Nanochemistry Research Institute, Department of Applied Chemistry, Curtin University of Technology, P.O. Box U1987, Perth, WA, 6845, Australia |
| Abstract: | Knowledge of the defect properties of Lunar and Mercurian minerals has recently become important, with the advent of models which attempt to explain the formation of the thin exosphere of these celestial bodies. Here, we have calculated the formation energies of sodium and oxygen vacancies in the mineral albite (NaAlSi3O8), as well as the Schottky defect energy for the removal of a Na2O unit. We have employed both the supercell and Mott–Littleton approaches, using Kohn–Sham density functional theory and classical interatomic potential methods. As well as reporting the defect energies and structures, we comment upon the relative merits of the methods used. |
| Keywords: | Albite Point defects First-principles calculations Empirical potentials calculations |
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