Quantifying adhesion energy of mechanical coatings at atomistic scale

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

Research output: Contribution to journalArticle

6 Citations (Scopus)

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.
LanguageEnglish
Pages1451–1455
Number of pages5
JournalApplied Surface Science
Volume258
Issue number4
Early online date1 Oct 2011
DOIs
Publication statusPublished - 1 Dec 2011

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Adhesion
Coatings
Residual stresses
Transition metal compounds
Nanoindentation
Experiments

Keywords

  • adhesion energy
  • TiN coatings
  • residual stress
  • adhesion

Cite this

Yin, Deqiang ; Peng, Xianghe ; Qin, Yi ; Feng, Jiling ; Wang, Zhongchang. / Quantifying adhesion energy of mechanical coatings at atomistic scale. In: Applied Surface Science. 2011 ; Vol. 258, No. 4. pp. 1451–1455.
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Quantifying adhesion energy of mechanical coatings at atomistic scale. / Yin, Deqiang; Peng, Xianghe; Qin, Yi; Feng, Jiling; Wang, Zhongchang.

In: Applied Surface Science, Vol. 258, No. 4, 01.12.2011, p. 1451–1455.

Research output: Contribution to journalArticle

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AU - Yin, Deqiang

AU - Peng, Xianghe

AU - Qin, Yi

AU - Feng, Jiling

AU - Wang, Zhongchang

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AB - 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.

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