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- W1658483119 abstract "Classical simulations are described of the fully relaxed surface lattice structures of the five lowest-index planes of α-Al 2 0 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." @default.
- W1658483119 created "2016-06-24" @default.
- W1658483119 date "1992-11-16" @default.
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- W1658483119 title "Classical and quantum simulation of the surface properties of α-Al 2 O 3" @default.
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- W1658483119 doi "https://doi.org/10.1098/rsta.1992.0103" @default.
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