Force field for realistic molecular dynamics simulations of TiO2 growth


DOI: 10.1016/j.commatsci.2017.03.024

The paper deals with the development and subsequent testing of a Buckingham interaction potential which allows one to correctly describe the atom-by-atom growth of TiO2. Contrary to the most frequent procedures of the interaction potential development, correct coordination numbers which the potential leads to in an open surface growth are included amongst the criteria of success. First, parameters describing the short-range interaction have been fitted in order to achieve correct lattice parameters and formation energies in a wide range of Ti and O elemental charges. Next, growth simulations of amorphous TiO2 have been performed in order to investigate and quantify the relationship between the elemental charges and the preferred coordination numbers. The interaction potential which leads to the most experimentally relevant structures (in terms of coordination numbers) has been identified. This potential was further tested by growth simulations of crystalline TiO2. (C) 2017 Published by Elsevier B.V.

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