An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems

XWW Zhou and ME Foster and RB Sills, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 2420-2431 (2018).

DOI: 10.1002/jcc.25573

Fe-Ni-Cr stainless-steels are important structural materials because of their superior strength and corrosion resistance. Atomistic studies of mechanical properties of stainless-steels, however, have been limited by the lack of high-fidelity interatomic potentials. Here using density functional theory as a guide, we have developed a new Fe-Ni-Cr embedded atom method potential. We demonstrate that our potential enables stable molecular dynamics simulations of stainless-steel alloys at high temperatures, accurately reproduces the stacking fault energy-known to strongly influence the mode of plastic deformation (e.g., twinning vs. dislocation glide vs. cross-slip)-of these alloys over a range of compositions, and gives reasonable elastic constants, energies, and volumes for various compositions. The latter are pertinent for determining short-range order and solute strengthening effects. Our results suggest that our potential is suitable for studying mechanical properties of austenitic and ferritic stainless-steels which have vast implementation in the scientific and industrial communities. Published 2018. This article is a U.S. Government work and is in the public domain in the USA.

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