Prediction of residual stress in multilayered coatings with a linearly elastic model incorporating density functional theory calculations

Local residual stress fields often influence and even govern some of the mechanical properties of multilayered coatings at nanoscale. An approach is developed for the evaluation of the local residual stress with the representative volume element (RVE) of a multilayered coating and the concept of lattice mismatch between neighboring layers, incorporating high-precision density functional theory calculations. The calculated results are in good agreement with experimental reports, even if each individual host constituent is assumed linearly elastic, demonstrating the validity of the proposed approach in the evaluation of the residual stress. In addition, it is found that lattice mismatch is a reasonable key factor to account for the extremely large residual stress in multilayered transitional metal-nitride coatings.