| Abstract Scope |
Heterophase interfaces in metals, metal-ceramic composites, and metal-oxide/nitride systems critically influence nucleation, growth, microstructure, and mechanical properties. Despite their significance, reliable interfacial energy data remain scarce due to challenges in both experimental measurement and computational modeling. Existing simulations and first-principles calculations mainly focus on coherent or semi-coherent interfaces. In contrast, incoherent interfaces present significant difficulties because large lattice misfits require large simulation cells to satisfy periodicity, resulting in high computational costs. In this work, we propose a novel, efficient method to estimate incoherent interfacial energies with manageable computational demands. Applying this approach to Cu/Nb interfaces yields energy values consistent with the literature, validating the method’s accuracy. This advance provides a practical tool for predicting incoherent interface energies, facilitating the design and optimization of heterophase materials. |