Quantum annealing for material microstructure optimization

The equilibrium microstructure of materials depends on long-range elastic interactions, chemical contributions and interfaces between different phases or variants. This study derives an Ising-model representation of those interactions so that equilibrium microstructures can be determined with quantum annealing. The method is demonstrated for polycrystalline systems with tetragonal strain and applied to the solid electrolyte LLZO, where elastic effects can influence the formation of ion-conducting channels. The work also shows how interfacial energies can be incorporated into the annealing formulation.