Publications / SAND Report

An Atomistic Introduction to Orientation Relations Between Phases in the Face-centered Cubic to Body-centered Cubic Phase Transition in Iron and Steel

Wills, Ann E.; Thompson, Aidan P.; Raman, Sumathy R.

We establish an atomistic view of the high- and low-temperature phases of iron/steel as well as some elements of the phase transition between these phases on cooling. In particular we examine the 4 most common orientation relationships between the high temperature austen- ite and low-temperature ferrite phases seen in experiment. With a thorough understanding of these relationships we are prepared to set up various atomistic simulations, using tech- niques such as Density Functional Theory and Molecular Dynamics, to further study the phase transition, in particular, quantities needed for Phase Field Modeling, such as the free energies of bulk phases and the phase transition front propagation velocity.