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The Strathprints institutional repository is a digital archive of University of Strathclyde's Open Access research outputs. Strathprints provides access to thousands of Open Access research papers by University of Strathclyde researchers, including by researchers from the Department of Computer & Information Sciences involved in mathematically structured programming, similarity and metric search, computer security, software systems, combinatronics and digital health.

The Department also includes the iSchool Research Group, which performs leading research into socio-technical phenomena and topics such as information retrieval and information seeking behaviour.

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Quantifying adhesion energy of mechanical coatings at atomistic scale

Yin, Deqiang and Peng, Xianghe and Qin, Yi and Feng, Jiling and Wang, Zhongchang (2011) Quantifying adhesion energy of mechanical coatings at atomistic scale. Applied Surface Science, 258 (4). 1451–1455. ISSN 0169-4332

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Abstract

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.