Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/18912
Title: Theoretical calculations and computer simulation of the surface diffusion of Fe2+ and S2- adatoms above the surface of pyrite (FeS2) and their incorporation into the FeS2 crystal lattice
Authors: TKALICH ALEKSEY
Keywords: adatom, pyrite, FeS2, crystal structure, adsorption
Issue Date: 27-Jan-2006
Source: TKALICH ALEKSEY (2006-01-27). Theoretical calculations and computer simulation of the surface diffusion of Fe2+ and S2- adatoms above the surface of pyrite (FeS2) and their incorporation into the FeS2 crystal lattice. ScholarBank@NUS Repository.
Abstract: In this work, a new potential model of FeS2 interaction with Fe and S adatoms was derived and applied to the simulation of the surface diffusion of these adatoms above the {100} plane. The potential profiles of adatoms over the pyrite crystal {100} surface were obtained, the equilibrium positions of the adatoms over the flat surface and steps were determined as well as the diffusion activation energies and diffusion coefficients for Fe2+ and S2- adatoms. Following conclusions about surface diffusion and pyrite growth mechanisms were made:a?? Fe adatoms adhere to the surface better than S adatoms but diffuse slower.a?? Diffusion is anisotropic.a?? The diffusion is a true surface diffusion. a?? Steps provide deeper potential wells for adatoms. a?? Some steps attract adatoms more than others.
URI: http://scholarbank.nus.edu.sg/handle/10635/18912
Appears in Collections:Master's Theses (Open)

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