× 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--Dickel-D-E-Baskes-M-I-Aslam-I-Barrett-C-D--Mg-Al-Zn

Citation: D.E. Dickel, M.I. Baskes, I. Aslam, and C.D. Barrett (2018), "New interatomic potential for Mg-Al-Zn alloys with specific application to dilute Mg-based alloys", Modelling and Simulation in Materials Science and Engineering, 26(4), 045010. DOI: 10.1088/1361-651x/aabaad.

Abstract: Because of its very large c/a ratio, zinc has proven to be a difficult element to model using semi-empirical classical potentials. It has been shown, in particular, that for the modified embedded atom method (MEAM), a potential cannot simultaneously have an hcp ground state and c/a ratio greater than ideal. As an alloying element, however, useful zinc potentials can be generated by relaxing the condition that hcp be the lowest energy structure. In this paper, we present a MEAM zinc potential, which gives accurate material properties for the pure state, as well as a MEAM ternary potential for the Mg-Al-Zn system which will allow the atomistic modeling of a wide class of alloys containing zinc. The effects of zinc in simple Mg-Zn for this potential is demonstrated and these results verify the accuracy for the new potential in these systems.

LAMMPS pair_style meam (2018--Dickel-D-E--Mg-Al-Zn--LAMMPS--ipr1)

See Computed Properties
Notes: These files were submitted by Doyl Dickel on May 17, 2018.
File(s):

MgAlZn.library.meam
MgAlZn.parameter.meam