× Warning! 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.

× Updated! Potentials that share interactions are now listed as related models.

2020--Oh-S-H-Seol-D-Lee-B-J--Co-Ti

Citation: S.-H. Oh, D. Seol, and B.-J. Lee (2020), "Second nearest-neighbor modified embedded-atom method interatomic potentials for the Co-M (M = Ti, V) binary systems", Calphad, 70, 101791. DOI: 10.1016/j.calphad.2020.101791.

Abstract: Interatomic potentials for the Co–Ti and Co–V binary alloy systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potential formalism. Newly developed potentials reproduce various structural and thermodynamic properties of the binary alloys in reasonable agreement with experiments, first-principles calculations, and CALPHAD-type thermodynamic assessments. It is emphasized that these potentials can serve as groundwork for atomistic studies on the design of highly efficient trimetallic noble metal catalysts.

LAMMPS pair_style meam (2020--Oh-S-H--Co-Ti--LAMMPS--ipr1)

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):

library.meam
CoTi.meam