Energetics of nucleation at the austenite–ferrite interface: the effect of applied stress

The change in the cohesive energy upon formation of a two-dimensional ferrite particle at the flat interface of a ferrite(bcc)–austenite(fcc) bicrystal has been investigated by computer simulations for different amounts of uniaxial load applied normal to the interface (bcc(1 1 0)∥fcc(1 1 1); bcc[0 0 1]∥fcc[1 1 2-bar ] interface orientation). The atomic structure close to the interface was relaxed by the conjugate gradient method. The results have been discussed in terms of the effect of uniaxial loading on the parameters controlling the critical size of a particle, as, in particular, the interface energy and the misfit-strain energy. It is shown that an atomistic approach is crucial for understanding the energetics of nucleation at the ferrite/austenite interface. (paper)