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Journal of Materials Science

, Volume 42, Issue 23, pp 9713–9716 | Cite as

Ab initio study on fracture toughness of Ti0.75X0.25C ceramics

  • Kuiying ChenEmail author
  • Mariusz Bielawski
Article

Abstract

Ab initio density functional theory calculations have been performed to evaluate the fracture toughness for selected Ti0.75X0.25C ceramics (X = Ta, W, Mo, Nb and V). The calculated Young’s modulus E, surface energy γ and fracture toughness K IC of pure TiC are in a good agreement with experimental data and other theoretical calculations. The results for Ti0.75X0.25C system show that alloying additions increase Young’s modulus, and all but vanadium increase surface energy. It was observed that tungsten has the most significant effect on increasing Young’s modulus, while tantalum on increasing surface energy of the Ti0.75X0.25C system. Surface energy plays a dominated role in determining the trend of fracture toughness. Overall, tantalum and tungsten are the most effective alloying elements in increasing the fracture toughness of Ti0.75X0.25C ceramics.

Keywords

Fracture Toughness Tantalum Density Functional Theory Calculation Strain Energy Density Unit Cell Model 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgement

This work was performed thanks to the New Initiative Fund from the Institute for Aerospace Research of the National Research Council Canada.

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Copyright information

© Springer Science+Business Media, LLC 2007

Authors and Affiliations

  1. 1.Structures and Materials Performance Laboratory, Institute for Aerospace ResearchNational Research Council CanadaOttawaCanada

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