Quantifying adhesion energy of mechanical coatings at atomistic scale

Deqiang Yin, Xianghe Peng, Yi Qin, Jiling Feng, Zhongchang Wang

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


Coatings of transition metal compounds find widespread technological applications where adhesion is known to influence or control functionality. Here, we, by first-principles calculations, propose a new way to assess adhesion in coatings and apply it to analyze the TiN coating. We find that the calculated adhesion energies of both the (1 1 1) and (0 0 1) orientations are small under no residual stress, yet increase linearly once the stress is imposed, suggesting that the residual stress is key to affecting adhesion. The strengthened adhesion is found to be attributed to the stress-induced shrinkage of neighbouring bonds, which results in stronger interactions between bonds in TiN coatings. Further finite elements simulation (FEM) based on calculated adhesion energy reproduces well the initial cracking process observed in nano-indentation experiments, thereby validating the application of this approach in quantifying adhesion energy of surface coating systems.
Original languageEnglish
Pages (from-to)1451–1455
Number of pages5
JournalApplied Surface Science
Issue number4
Early online date1 Oct 2011
Publication statusPublished - 1 Dec 2011


  • adhesion energy
  • TiN coatings
  • residual stress
  • adhesion


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