Modeling of deformation twinning in BCC metals via quantum annealing

The accurate prediction of microstructures under mechanical stresses is crucial for understanding materials behavior, especially in body-centered cubic (bcc) metals where the deformation phenomena remain elusive. In this work, we introduce a continuum framework, linked to crystallographic considerations and atomistic simulations, to model deformation twinning in bcc systems using quantum annealing. This requires formulation of the problem in terms of the global minimization of an Ising Hamiltonian, with coefficients reflecting the elastic interactions between discretization domains. We perform qualitative comparisons with atomistic simulations and quantitative benchmarking against analytical solutions in well-defined setups, and demonstrate the scalability to larger, polycrystalline specimens, where atomistic methods become prohibitive due to high computational costs, outputting qualitatively similar pictures as experiments. The scale-bridging, quantum annealing based model provides an efficient and novel computational framework for determining equilibrium microstructures in single crystals and polycrystals under mechanical stresses, with emphasis on systems where twinning is a dominant deformation mechanism.