× 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.

2018--Jang-H-S-Kim-K-M-Lee-B-J--Zn-Mg

Citation: H.-S. Jang, K.-M. Kim, and B.-J. Lee (2018), "Modified embedded-atom method interatomic potentials for pure Zn and Mg-Zn binary system", Calphad, 60, 200-207. DOI: 10.1016/j.calphad.2018.01.003.

Abstract: Interatomic potentials for pure Zn and Mg-Zn binary system have been developed on the basis of the second nearest-neighbor modified embedded-atom method formalism. The potentials describe fundamental material properties of pure Zn (bulk, defect, and thermal properties) reasonably and reproduce the alloy behavior (thermodynamic, structural, and elastic properties of compounds and solution phases) of Mg-Zn alloys well in good agreement with experiments, first-principles and CALPHAD. The applicability of the developed potentials to atom-scale investigations on the slip behavior of Mg-Zn alloys is also demonstrated by showing that the calculated effects of Zn on the general stacking fault energy on the basal, prismatic and pyramidal planes are consistent with first-principles calculations.

LAMMPS pair_style meam (2018--Jang-H-S--Zn-Mg--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):

ZnMg.meam
library.meam