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| Natura: | Artículo científico |
| Lingua: | en |
| Pubblicazione: |
Sociedade Brasileira de Física
2014
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| Accesso online: | https://www.redalyc.org/articulo.oa?id=46429745006 |
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Sommario:
- Diffusion Mechanism in Liquid MgO: Insights from Simulation N. V. Hong M. T. Lan P. K. Hung Física, Astronomía y Matemáticas Dynamics Transition Microstructure Diffusion Mechanism A molecular dynamics study of the microstructure and of diffusion in liquid MgO is reported. Models with 2,000 atoms were constructed in a wide temperature range, from 3, 400 to 5,000 K, at ambient pressure. Analyses of the nearest- neighbor atomic exchange among coordination units, lifetime of the coordination units, temperature dependence of the velocity of the MgOx →MgOx±1 transitions, and dependence of the mean-squared displacement on the number of transi- tions provide information on the structural dynamics and diffusion mechanism. A new method to calculate the diffusion coefficients is proposed, which yields coefficients in agree- ment with the Einstein equation, a result that sheds light on the mechanism of diffusion in liquid MgO. The dynamics is shown to be spatially heterogeneous and the origin of this heterogeneity is identified. 2014 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46429745006 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.1 Vol.44