Monte Carlo simulation of cation transport via vacancies in spinel solid solutions: One type of cation exchange prevails

Autor:	C. S. Nichols, P. Franke, Rüdiger Dieckmann, Fu-Hsing Lu
Rok vydání:	1994
Předmět:	Chemistry Spinel Monte Carlo method General Physics and Astronomy Thermodynamics engineering.material Crystallographic defect Charged particle Ion Computational chemistry Vacancy defect engineering Cation transport Solid solution
Zdroj:	Journal of Applied Physics. 75:819-826
ISSN:	1089-7550 0021-8979
DOI:	10.1063/1.357026
Popis:	Monte Carlo simulations have been performed to calculate values for the correlation factors of vacancies fV, and cations diffusing via vacancies, fA and fB, in quasibinary spinel solid solutions of the type (A1−xBx)3−δO4 as a function of jump frequencies and the composition x, primarily at low vacancy concentrations. Because the cations A and B and the vacancies in spinels are distributed on two types of sublattices, an octahedral and a tetrahedral one, different frequencies occur, some of which are interrelated. The background of the Monte Carlo simulations performed is discussed and results for cases in which one type of cation exchange mechanism prevails are presented and compared to the very limited data available on this subject in the literature. The simulation results for cases which involve multiple types of cation exchange mechanisms will be presented elsewhere.
Databáze:	OpenAIRE
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