Quantifying adhesion energy of mechanical coatings at atomistic scale

► First-principles calculations are applied to quantify adhesion energy of TiN coating at atomistic scale. ► Adhesion energies for (1 1 1) and (0 0 1) surfaces are small under no residual stress, yet increase linearly once stressed. ► Adhesion strengthening is due to the stress-induced shrinkage of neighboring bonds and enhanced bond interactions. ► Finite elements simulation reproduces initial cracking process, validating the use of adhesion energy for coatings.