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A new computational approach to the study of epitaxy: the calcite/dolomite case

Abstract

A new way to analyze the theoretical and computational aspects related to the determination of the adhesion and interfacial energies in epitaxial systems is presented. Then, we studied the epitaxial phenomena in calcite (Cc)–dolomite (Dol) systems by adopting the recent computational strategy designed by our research group. Specifically, we investigated at empirical level the (10.4)Cc/(10.4)Dol, (10.0)Cc/(10.0)Dol and (11.0)Cc/(11.0)Dol epitaxial interfaces determining their structures and thermodynamic properties. Moreover, we showed how the energy distribution is modified in layers of calcite and dolomite at the epitaxial interface. These results are used to gain some insights on the epitaxial growth of dolomite above calcite. In particular, we found that the (10.0)Cc/(100)Dol interface shows the minor structural modifications, as well as the highest adhesion energy. This implies that the probability to have epitaxy between calcite and dolomite is higher for the (10.0)Cc/(10.0)Dol interface with respect to (11.0)Cc/(11.0)Dol and (10.4)Cc/(10.4)Dol.

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Publication details

The article was received on 08 May 2017, accepted on 11 Jun 2017 and first published on 12 Jun 2017


Article type: Paper
DOI: 10.1039/C7CE00865A
Citation: CrystEngComm, 2017, Accepted Manuscript
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    A new computational approach to the study of epitaxy: the calcite/dolomite case

    M. Bruno, F. R. Massaro and M. Rubbo, CrystEngComm, 2017, Accepted Manuscript , DOI: 10.1039/C7CE00865A

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