Artículo
Molecular-dynamics simulations of liquid aluminum oxide
Autor/es | San Miguel Barrera, Miguel Ángel
Fernández Sanz, Javier Álvarez, Luis Javier Odriozola Gordón, José Antonio |
Departamento | Universidad de Sevilla. Departamento de Química Física Universidad de Sevilla. Departamento de Química Inorgánica |
Fecha de publicación | 1998 |
Fecha de depósito | 2017-05-08 |
Publicado en |
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Resumen | 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 ... 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. |
Agencias financiadoras | Dirección General de Investigación Científica y Técnica (DGICYT). España |
Identificador del proyecto | PB95-1247 |
Cita | San Miguel Barrera, M.Á., Fernández Sanz, J., Álvarez, L.J. y Odriozola Gordón, J.A. (1998). Molecular-dynamics simulations of liquid aluminum oxide. Physical Review B - Condensed Matter and Materials Physics, 58 (5), 2369-2371. |
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