The proposed project aims to determine the interfacial energies of incoherent metallic interfaces using density functional theory (DFT) calculations. Incoherent interfaces play a critical role in microstructural stability, mechanical strength, and phase transformations of advanced structural alloys. However, their atomic-level energetics remain poorly understood compared to coherent interfaces due to the lack of periodicity and the large configuration space involved.
This project will employ first-principles simulations (VASP) to establish a quantitative understanding of the energetics of incoherent interfaces in technologically relevant systems, with potential implications for alloy design in aerospace and energy applications.
Incoherent interfaces occur ubiquitously in polycrystalline materials, precipitate–matrix systems, and multilayered metallic composites. Unlike coherent or semi-coherent interfaces, incoherent interfaces lack lattice matching and exhibit a wide range of local atomic configurations. Their interfacial energies directly influence the driving forces for coarsening, precipitation, and phase stability, and are therefore essential input parameters for mesoscale modeling such as phase-field or CALPHAD simulations.
While several empirical models exist, direct ab initio computation of incoherent interfacial energies remains a challenge due to the need for large supercells and configurational averaging. By combining systematic DFT calculations and statistical sampling of relative atomic registries, this project will provide a robust method to estimate incoherent interface energies for realistic alloy systems.