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

Journal Article · Sat Jan 15 04:00:00 EST 1994 · Journal of Applied Physics; (United States)

DOI:https://doi.org/10.1063/1.357026· OSTI ID:5439692

Lu, F; Franke, P; Nichols, C S; Dieckmann, R ^[1]

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1. Department of Materials Science and Engineering, Bard Hall, Cornell University, Ithaca, New York 14853-1501 (United States)

Monte Carlo simulations have been performed to calculate values for the correlation factors of vacancies [ital f][sub [ital V]], and cations diffusing via vacancies, [ital f][sub A] and [ital f][sub B], in quasibinary spinel solid solutions of the type (A[sub 1[minus][ital x]]B[sub [ital x]])[sub 3[minus][delta]]O[sub 4] as a function of jump frequencies and the composition [ital 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.

• DOE Contract Number: FG02-88ER45357
• OSTI ID: 5439692
• Journal Information: Journal of Applied Physics; (United States), Journal Name: Journal of Applied Physics; (United States) Vol. 75:2; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
CALCULATION METHODS
CATIONS
CHARGED PARTICLES
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DIFFUSION
DISPERSIONS
IONS
MASS TRANSFER
MINERALS
MIXTURES
MONTE CARLO METHOD
OXIDE MINERALS
POINT DEFECTS
SIMULATION
SOLID SOLUTIONS
SOLUTIONS
SPINELS
VACANCIES