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Molecular-dynamics simulations of liquid aluminum oxide


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Opened Access Molecular-dynamics simulations of liquid aluminum oxide

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Author: San Miguel Barrera, Miguel Ángel
Fernández Sanz, Javier
Álvarez, Luis Javier
Odriozola Gordón, José Antonio
Department: Universidad de Sevilla. Departamento de Química Física
Universidad de Sevilla. Departamento de Química Inorgánica
Date: 1998
Published in: Physical Review B - Condensed Matter and Materials Physics, 58 (5), 2369-2371.
Document type: Article
Abstract: The total and partial radial distribution functions g(r) and the corresponding structure factors S(q) were calculated based on molecular-dynamics simulations in the microcanonical ensemble of liquid aluminum oxide. The simulations were performed in the temperature range 2300-3000 K in order to explore the temperature dependence of the structure, finding that the liquid structure is invariant as a function of temperature. With the aid of the partial radial distribution functions, it is possible to reinterpret the experimental data leading to a new assignment of peaks which differs from the one reported in a previously published work by Ansell et al. [Phys. Rev. Lett. 78, 464 (1997)]. The structural model for liquid aluminum oxide obtained from our simulations is essentially the same as that reported in the experimental work.
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