Simulação computacional de defeitos estruturais formados durante a desidroxilação da caulinita
DOI:
https://doi.org/10.24215/25456377e184Palavras-chave:
Caulim, Metacaulim, Simulações, Vagas, Cálculos de primeiros princípios,Resumo
A importância da caulinita no desenvolvimento da ciência cerâmica moderna pode ser apreciada observando-se sua ampla influência na cerâmica, na ciência dos materiais e na mineralogia. Dado que, em geral, a sua utilização na indústria requer tratamentos térmicos, é de interesse compreender a formação do metacaulim durante a ativação térmica desta argila e desvendar os mecanismos físicos e químicos envolvidos na sua produção. Neste trabalho estuda-se o início do processo de desidroxilação utilizando métodos de cálculo baseados na Teoria do Funcional da Densidade. Em particular, são propostos quatro sistemas que combinam vacância de um grupo OH e um átomo de H da célula unitária da caulinita. Para cada uma dessas variantes a estrutura foi otimizada e a energia do sistema após a otimização foi analisada. Os resultados foram comparados entre si e com a literatura. Por fim, para o caso mais compatível com o início do processo físico de desidroxilação, a densidade dos estados eletrônicos foi estudada e comparada com aquela correspondente à caulinita. Os resultados obtidos contribuem para a investigação de diferentes sistemas modelo que poderiam descrever o início do processo de produção do metacaulim, bem como para a compreender as diferenças existentes entre eles.Referências
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