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Persistent URL http://purl.org/net/epubs/work/41754
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Record Id 41754
Title Steps, Microfacets and Crystal Morphology: An Ab Initio Study of beta-AlF3 Surfaces
Abstract First principles simulations of steps on the beta-AlF3(100) surface between two, previously identified, low energy terminations have been performed. The optimisation of these structures leads to the formation of microfacets having the (010) orientation. The microfacetted surface is found to have a lower surface energy than either of the low energy terminations used to construct the model stepped system. This suggests that the (100) surface is not, thermodynamically, the most stable termination of beta-AlF3. We have therefore also investigated the structure and stability of the (010) and (001) surfaces and find that both of these surfaces are lower in energy than the (100) surfaces. The surface energies of these planes are used to construct an approximate Wulff plot and thus predict the equilibrium crystal morphology.
Organisation CSE , CSE-CMSG , STFC
Keywords Physics , Materials , Chemistry
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Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article J Phys Chem C 112, no. 16 (2008): 6515-6519. 2008