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Molecular-dynamics simulations of premelting processes in Cr2O3

 

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Opened Access Molecular-dynamics simulations of premelting processes in Cr2O3
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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 (10), 6057-6062.
Document type: Article
Abstract: Molecular-dynamics simulations of the (0001) surface Of Cr2O3 were carried out in the [300-2800 K] range of temperatures using a classical Pauling-type pair potential. The analysis of the structural data shows a strong surface relaxation in agreement with experiment. Both static and dynamic surface properties indicate that a surface melting process occurs well below the melting point, which is estimated to be about 2500 K, in excellent agreement with the experimental value of 2556 K. The diffusive properties of this disordered phase are described and it is found that the main mechanism for diffusion involves hopping of surface atoms.
Cite: San Miguel Barrera, M.Á., Fernández Sanz, J., Álvarez, L.J. y Odriozola Gordón, J.A. (1998). Molecular-dynamics simulations of premelting processes in Cr2O3. Physical Review B - Condensed Matter and Materials Physics, 58 (10), 6057-6062.
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URI: http://hdl.handle.net/11441/59414

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