An Fe‐Ni‐Cr embedded atom method potential for austenitic and ferritic systems. Issue 29 (31st October 2018)

• Record Type: Journal Article
• Authors: Zhou, Xiaowang W.; Foster, Michael E.; Sills, Ryan B.
• Is Part Of: Journal of computational chemistry. Volume 39:Issue 29(2018)
• Page Start: 2420
• Page End: 2431
• Publication Date: 2018-10-31
• Subjects: Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.25573
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract : 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. Abstract : Molecular dynamics simulations of the crystalline growth of austenitic alloys validated that the complex chemistry and reactivity relevant to the stainless‐steels are captured.