Hybrid Monte Carlo and lattice dynamics simulations: the enthalpy of mixing of binary oxides
| Autor: | A. Purton, John, D. Blundy, Jon, A. Purton, John, B. Taylor, Mark, D. Barrera, Gustavo, L. Allan, Neil |
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| Zdroj: | Chemical Communications; March 7, 1998, Vol. 1998 Issue: 5 p627-628, 2p |
| Abstrakt: | We present two novel methods for the calculation of the enthalpies of mixing of oxides; both the sampling of many different configurations and the effects of ionic relaxation, which have been largely neglected in previous studies, are crucial. |
| Databáze: | Supplemental Index |
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