Atomistic simulations of hydrogen and carbon segregation in α-iron grain boundaries

Abstract

During material deformation, the coincidence site lattice (CSL) grain boundaries (GBs) are exhibiting deviations from their ideal lattice structure. Hence, this will change the atomic structural integrity by generating full and partial dislocation joints on the ideal CSL boundaries. In this analysis, the ideal Σ5 (310) GB structures and its angular deviations in α-iron within the limit of Brandon criterion, in order to conserve the dislocation core structure, will be studied in depth using molecular statics simulations. Firstly, the hydrogen and carbon atoms energetics within the GBs core structure and their free surfaces are calculated. Then Rice-Wang cohesive structure model is applied to compute the embrittlement/strengthening effect of the solute atoms on the ideal and deviated GB structures. Hydrogen showed significant embrittlement and degradation in the mechanical properties of α-iron, while carbon showed a desirable atomic strengthening effect.