Simulación computacional de defectos estructurales formados durante la deshidroxilación de la caolinita

Iván Aitor Polcowñuk Iriarte; Nicolás M. Rendtorff; Diego Richard

doi:10.24215/25456377e184

Autores/as

Iván Aitor Polcowñuk Iriarte Centro de Tecnología de Recursos Minerales y Cerámica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata
Nicolás M. Rendtorff CETMIC, Universidad Nacional de La Plata
Diego Richard Centro de Tecnología de Recursos Minerales y Cerámica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata; Consejo Nacional de Investigaciones Científicas y Técnicas

DOI:

https://doi.org/10.24215/25456377e184

Palabras clave:

Caolín, Metacaolín, Simulaciones, Vacancias, Cálculos de primeros principios,

Resumen

La importancia de la caolinita en el desarrollo de la ciencia cerámica moderna se puede apreciar al observar su amplia influencia en la cerámica, la ciencia de los materiales y la mineralogía. Dado que, en general, su uso en la industria requiere de tratamientos térmicos, resulta de interés comprender la formación del metacaolín durante la activación térmica de esta arcilla y desentrañar los mecanismos físicos y químicos involucrados en su producción. En este trabajo se estudia el inicio del proceso de deshidroxilación utilizando métodos de cálculo basados en la Teoría de la Funcional Densidad. En particular, se proponen cuatro sistemas que combinan vacancias de un grupo OH y un átomo H de la celda unidad de la caolinita. Para cada una de estas variantes se optimizó la estructura, y se analizó la energía del sistema luego de la optimización. Los resultados fueron comparados entre sí y con la literatura. Por último, para el caso más compatible con el inicio del proceso físico de deshidroxilación se estudió la densidad de estados electrónicos y se la comparó con la correspondiente a la caolinita. Los resultados obtenidos contribuyen a indagar entre distintos sistemas modelo que podrían describir el inicio del proceso de producción del metacaolín, como así también a entender las diferencias existentes entre los mismos.

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