Modified embedded-atom method interatomic potential for the Mg-Zn-Ca ternary system

HS Jang and D Seol and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 67, 101674 (2019).

DOI: 10.1016/j.calphad.2019.101674

Mg-Zn-Ca alloys are representative Mg alloys with high formability at room temperature. Their high formability is thought to be related to slip, twinning, and recrystallization of the alloys, but the detailed mechanisms have not yet been clarified. To enable atomistic simulations for investigating those behaviors, an interatomic potential for the Mg- Zn-Ca ternary system was developed. The development was based on the second nearest-neighbor modified embedded-atom method formalism, combining previously developed Mg-Zn and Mg-Ca potentials with the newly developed Zn-Ca binary potential. The Zn-Ca and Mg-Zn-Ca potentials reproduce structural, elastic, and thermodynamic properties of compounds and solution phases of relevant alloy systems in reasonable agreement with experimental data, first-principles and CALPHAD calculations. The applicability of the developed potentials is demonstrated through calculations of the effects of Zn and Ca solutes on the generalized stacking fault energy for various slip systems, segregation energy on twin boundaries, and volumetric misfit strain.

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