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 (Li)Nichol, A., & Ackland, G. J. (2016). Property trends in simple metals: An empirical potential approach. Physical Review B, 93(18). DOI: 10.1103/physrevb.93.184101
Notes: G.J. Ackland noted that lattice parameters, elastic constants and cohesive energies were used in the fitting process, so the values produced by this conversion should match known values. He noted that bcc crystal structure should be stable and produce a melting temperature of 551 K. Publication information was updated on 12 Oct. 2017. Prior publication listing for this potential was Han, S., Zepeda-Ruiz, L. A., Ackland, G. J., Car, R., and Srolovitz, D. J. (2003). Interatomic potential for vanadium suitable for radiation damage simulations. Journal of Applied Physics, 93(6), 3328. DOI: 10.1063/1.1555275 The parameters in Li.moldy were obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland.
Format: Moldy FS
Notes: This conversion was performed by G.J. Ackland and submitted on 8 Dec. 2015. G.J. Ackland noted that lattice parameters, elastic constants and cohesive energies were used in the fitting process, so the values produced by this conversion should match known values. He noted that bcc crystal structure should be stable and produce a melting temperature of 551 K.
Format: EAM/FS setfl
Notes: A new conversion to LAMMPS performed by G.J. Ackland was submitted on 10 Oct. 2017. The previous setfl version above had a spurious oscillation period in the tabulated r*phi function that influenced measurements, most notably static elastic constant evaluations.
Format: EAM/FS setfl
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: May 17, 2018