Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Titanium-Oxygen (Ti-O) SystemsZhang, P. and Trinkle, D. R. (2016). A modified embedded atom method potential for interstitial oxygen in titanium. Computational Materials Science, 124, 204-210. DOI: 10.1016/j.commatsci.2016.07.039
Abstract: Modeling oxygen interstitials in titanium requires a new empirical potential. We optimize potential parameters using a fitting database of first-principle oxygen interstitial energies and forces. A new database optimization algorithm based on Bayesian sampling is applied to obtain an optimal potential for a specific testing set of density functional data. A parallel genetic algorithm minimizes the sum of logistic function evaluations of the testing set predictions. We test the transferability of the potential model against oxygen interstitials in HCP titanium, transition barriers between oxygen interstitial sites, and oxygen in the titanium prismatic stacking fault. The potential predicts that the interaction between oxygen and a screw dislocation core is weak and short-ranged.
Notes: This file was sent by Prof. Dallas Trinkle (Univ. of Illinois) on 9 Aug. 2016 and posted with his permission. This version corrects an issue by removing an extra comment line that was not compatible with the LAMMPS MEAM/spline code (original file available here). The reference information was also updated at the same time. Prof. Trinkle said that this potential is specifically intended for dilute oxygen in titanium as there's no oxygen-oxygen interaction.
Date created: October 5, 2010 | Last updated: April 9, 2018