Journal article

Modified embedded-atom method interatomic potentials for Mg-Nd and Mg-Pb binary systems

Kim K, Lee B ...see all

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, vol. 57 (2017) pp. 55-61 Published by Elsevier Ltd

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Abstract

Interatomic potentials for the Mg-Nd and Mg-Pb binary systems have been developed within the framework of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe a wide range of fundamental materials properties (thermodynamic, structural and elastic properties of compound and solution phases) of relevant systems in reasonable agreement with experimental data or first-principles and CALPHAD calculations. The applicability of the developed potentials to atomistic simulations on deformation behavior in Mg and its alloys is demonstrated by showing that the potentials reproduce related material properties reasonably and are transferable sufficiently.

Author-supplied keywords

  • 2NN MEAM
  • Interatomic potential
  • Lead
  • Mg alloy
  • Neodymium

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