Classical and quantum simulation of the surface properties of α-Al 2 O 3
- 16 November 1992
- journal article
- Published by The Royal Society in Philosophical Transactions A
- Vol. 341 (1661) , 301-312
- https://doi.org/10.1098/rsta.1992.0103
Abstract
Classical simulations are described of the fully relaxed surface lattice structures of the five lowest-index planes of $\alpha $-Al$_{2}$O$_{3}$ and the resulting crystal morphology. The surface coverage by yttrium and magnesium as a function of temperature is evaluated on the basis of a non-Arrhenius isotherm and calculated heats of surface segregation. The calculated morphology, surface coverages and heats of segregation are compared with experiment. A quantum simulation of a relaxed {0001} surface is presented and the surface structure and energy compared with the classical results. Estimates are made of the adsorption energy of HF at the {0001} surface.
Keywords
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