Decoupling mechanical and chemical effects on energetics of coherent nanoprecipitates with interfacial segregation

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Interfacial energetics for coherent interfaces are typically calculated using two key concepts: interfacial energy and coherency strain energy. Although these calculations are well-established in pristine systems, their direct application to doped systems often leads to inaccuracies. This is primarily because foreign solute atoms not only modify interfacial energetics but also introduce additional mechanical and chemical effects within the bulk phases. To address this, our study employs the PSTRESS tag in VASP to simulate equivalent lattice stresses induced by solute atoms without physically incorporating them. This novel approach allows us to isolate the doping energy caused by the solute atoms’ mechanical and chemical effects, thereby enhancing our understanding of the impacts of dopants solely on interfacial energetics. Furthermore, we extend the calculations of interfacial energy and coherency strain energy to doped interfaces, providing a precise and effective evaluation method for both bulk and interfacial energetics in doped systems.