Dissecting physics of carbon ordering in bcc iron

Abstract: Zener ordering is a phenomenon that octahedral interstitial atoms such as carbon occupy the same sublattice inside bcc matrix such as iron. The original formulation relies on a mean field theory, which is still most in use today. We employ multiple methods, such as Molecular Dynamics, Metropolis Monte Carlo, Mean Field Theory with chemical interactions and finite temperature effects to show that the Zener ordering for iron carbon systems is governed by local chemical interactions and finite temperature effects and less of mean field nature as described originally by Zener.