Effects of pressure and vibration on the thermal decomposition of cubic Ti1-x Al x N, Ti1-x Zr x N, and Zr1-x Al x N coatings: A first-principles study

Aijun Wang, Shun Li Shang, Yong Du, Li Chen, Jianchuan Wang, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

Thermodynamic properties as well as the miscibility gap (binodal) and spinodal decompositions of the cubic Ti1-x Al x N, Ti 1-x Zr x N, and Zr1-x Al x N coating alloys have been computed using first-principles calculations. Herein, the cluster expansion method and especially the special quasirandom structure are employed to describe the disordered alloys. The effects of pressure and lattice vibration on the miscibility gaps and spinodal decompositions of the above alloys have been investigated by means of Helmholtz free energy with the vibrational contribution depicted with the Debye-Grüneisen model. It is found that the application of hydrostatic pressure promotes the isostructural decomposition of Ti1-x Al x N, Ti1-x Zr x N, and Zr1-x Al x N alloys, whereas the vibrational contribution decreases the consolute temperature of the phase separation. Our results indicate that the improved age-hardening behavior of cubic Ti1-x Al x N coatings with the addition of Zr arises from the enlarged composition range of binodal and spinodal curves at specified temperatures. Our results are in good agreement with the available experimental data and provide a useful insight into the investigation of age-hardening and characterization of Ti-Al-Zr-N-based coatings for high-temperature applications.

Original languageEnglish (US)
Pages (from-to)7621-7627
Number of pages7
JournalJournal of Materials Science
Volume47
Issue number21
DOIs
StatePublished - Nov 2012

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

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