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.
Lithium Sulfur (Li-S) SystemIslam, M. M., A. Ostadhossein, O. Borodin, A. T. Yeates, W. W. Tipton, R. G. Hennig, N. Kumar, and A. C. T. van Duin (2015), ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials, Phys. Chem. Chem. Phys., 17(5), 3383–3393. DOI: 10.1039/c4cp04532g
Notes: This file was sent by Dr. Md Mahbubul Islam (Purdue University) on 2 August 2017 and posted with his permission.
Date created: October 5, 2010 | Last updated: December 18, 2017