Multiscale Modeling of Phase Transformations in Steels

Publication Type
Journal Article
Year of Publication
Militzer, M.
Hoyt, J. J.
Provatas, N.
Sinclair, C. W.
Zurob, H. S.
Name of Publication
1047-4838, 1543-1851
Chemistry/Food Science, Earth Sciences, Engineering, Environment, general, Physics

Multiscale modeling tools have great potential to aid the development of new steels and processing routes. Currently, industrial process models are at least in part based on empirical material parameters to describe microstructure evolution and the resulting material properties. Modeling across different length and time scales is a promising approach to develop next-generation process models with enhanced predictive capabilities for the role of alloying elements. The status and challenges of this multiscale modeling approach are discussed for microstructure evolution in advanced low-carbon steels. First-principle simulations of solute segregation to a grain boundary and an austenite-ferrite interface in iron confirm trends of important alloying elements (e.g., Nb, Mo, and Mn) on grain growth, recrystallization, and phase transformation in steels. In particular, the linkage among atomistic simulations, phase-field modeling, and classic diffusion models is illustrated for the effects of solute drag on the austenite-to-ferrite transformation as observed in dedicated experimental studies for iron model alloys and commercial steels.