Dependence of the grain boundary energy on the alloy composition in the bcc iron–chromium alloy: A molecular dynamics study

Dependence of the grain boundary energy on the composition ratio in the bcc iron–chromium alloy was investigated by classical molecular dynamics simulation. Symmetric tilt boundaries with the alloy–alloy interface and alloy–iron interface were examined under various composition ratios. In all cases, large energy cusps were observed at the (1 1 2)Σ3 plane and small cusps were observed at the (2 2 1)Σ9 plane. In the case of the alloy–alloy interface, the grain boundary energies decreased with increasing proportion of chromium. On the other hand, no correlation was observed between the grain boundary energies and alloy composition in the case of the alloy–iron interface.