Monte Carlo simulation of surface structures during oxide reduction

P. Tigelmann and M. Martin

Physica A: Statistical Mechanics and its Applications, 1992, vol. 191, issue 1, 240-247

Abstract: Monte Carlo simulations have been carried out to investigate microscopic surface structures during chemical reduction of a transition metal oxide, AO (A=Ni, Co, Fe, Mn), in which oxygen is immobile and cations are mobile via cation vacancies. The reduction is controlled by diffusion of cation vacancies to the surface and the sticking probability at the surface, which is assumed to be due to the binding energy of a neighboring oxygen ion dissociating from the crystal to perform the reduction step. Regarding the oxide as an ionic crystal, the binding energy of oxygen is calculated as its local Madelung energy. The obtained surface structures depend only on the ratio of the typical Coulombic energy and the thermal energy, and with decreasing temperature we find a transition from a fractal surface structure to a planar faceted structure.

Date: 1992
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:191:y:1992:i:1:p:240-247

DOI: 10.1016/0378-4371(92)90533-V

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