Size dependence of the interfacial energy in the generalized nearest-neighbor broken-bond approach

摘要

The generalized nearest-neighbor broken-bond (NNBB) approach provides a powerful means of calculating the interfacial energies between two arbitrary multicomponent phases. Conceptually, the NNBB has been developed for planar, sharp interfaces, but this is inappropriate for small precipitates characterized by high interface curvature. In the present work, a size-correction expression is derived that takes this effect into account. Comparison with treatments based on thermodynamic considerations shows good consistency with the present approach.