Force field for realistic molecular dynamics simulations of ZrO2 growth

J Houska, COMPUTATIONAL MATERIALS SCIENCE, 111, 209-217 (2016).

DOI: 10.1016/j.commatsci.2015.09.025

The paper primarily deals with the development of an interaction potential (force field) for a realistic description of atom-by-atom ZrO2 growth. Owing to the fact that for many metal oxides including ZrO2 only full-charge (Zr+4 and O-2) interaction potentials are available, special attention is paid to the effect of the Zr and O elemental charges. Parameters of the short-range part of the interaction potential leading to experimental lattice parameters and formation energies have been identified in a wide range of elemental charges. Molecular dynamics simulations of ZrO2 growth reveal that the structures grown using the presently available full-charge interaction potentials are in contradiction with an experiment (the atoms have too low coordination numbers). Simulations using a wide range of newly fitted full-charge and partial-charge interaction potentials reveal that the results depend (in addition to the fitting procedure) on the elemental charges. Correct partial charges and potential parameters leading to experimentally relevant structures (with correct coordination numbers) have been identified and used. (C) 2015 Elsevier B.V. All rights reserved.

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