Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 53, Issue 1, Pages 483-492Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2011.08.021
Keywords
Al-O potential; Charge transfer; Modified embedded atom method; Molecular dynamics
Categories
Funding
- Netherlands Organization for Scientific Research (NWO)
- Materials Innovation Institute (M2i) [02EMM31]
Ask authors/readers for more resources
Molecular dynamics (MD) simulations of aluminum oxide material and the aluminum oxidation process require a sufficiently sophisticated and well-calibrated potential, one that takes into account locally varying Al/O ratios and adaptive charge transfer between Al and O atoms. In this work we show that the Charge Transfer Ionic Potential (CTIP) by Zhou et al. [X.W. Zhou, H.N.G. Wadley, J.-S. Filhol, M.N. Neurock, Phys. Rev. B 69 (2004) 035402] in combination with a new, Reference Free version of the Modified Embedded Atom Method (RFMEAM) potential performs well for this purpose. This new potential has been parameterized by systematically fitting it to a large database of different AlxOy crystal energies, over a range of lattice constants and elastic deformations, using a recent method which separates the electrostatic and non-electrostatic fitting steps. The resulting potential yields more realistic atomic charges, crystal energies and lattice constants than earlier potentials. In particular, we show that the angular forces in the MEAM part are essential for alpha-Al2O3 to be the lowest-energy aluminum oxide. We compare the performance of our potential with the potential of Zhou et al., which lacks angular forces and was parameterized using a less involved fitting procedure, and show the results of a few molecular dynamics simulations. The two-step fitting method is generally applicable and can be adopted for constructing potentials for other metal-oxide systems. (C) 2011 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available