Effect of Alloying Elements on the α-γ Phase Transformation in Iron.

Published in: Materials (Basel, Switzerland) (2019)

Small concentrations of alloying elements can modify the α - γ phase transition temperature T c of Fe. We study this effect using an atomistic model based on a set of many-body interaction potentials for iron and several alloying elements. Free-energy calculations based on perturbation theory allow us to determine the change in T c introduced by the alloying element. The resulting changes are in semi-quantitative agreement with experiment. The effect is traced back to the shape of the pair potential describing the interaction between the Fe and the alloying atom.

Keyphrases

molecular dynamics simulations
molecular dynamics
density functional theory
metal organic framework
risk assessment
iron deficiency
mass spectrometry
climate change
human health
aqueous solution