Journal
CERAMICS INTERNATIONAL
Volume 42, Issue 10, Pages 11924-11929Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.ceramint.2016.04.117
Keywords
First-principles study; SiAlON; Structure; Mechanical properties
Categories
Funding
- fund of State Key Laboratory of Refractories and Metallurgy [2016QN06]
- Natural Science Foundation of Hubei Province [2015CFC840]
- Foundation of Hubei Educational Committee [B2015355]
- National Natural Science Foundation of China [51472184, 51472185, 21301132]
- State Basic Research Development Program of China (973 Program) [2014CB660802]
- State Key Laboratory of Silicate Materials for Architectures (Wuhan University of Technology) [SYSJJ2016-08]
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The incorporation of Fe and Cr atoms into beta-Si5AlON7 and the effects on the mechanical properties of beta-Si5AlON7 were theoretically studied at the GGA-PBE/USP level of theory. The incorporation of Fe and Cr atoms shows remarkable site preferences in beta-Si5AlON7. The binding energies between the incorporated Fe/Cr atoms and the parent beta-Si5AlON7 are similar to 5.0 eV, indicating both Fe@beta-Si5AlON7 and Cr@beta-Si5AlON7 are thermodynamically stable. Fe incorporation at the A, B and G sites induces remarkable increase in the shear modulus and Young's modulus; all other Fe/Cr incorporated beta-Si5AlON7 structures exhibit lowered shear modulus and Young's modulus than the parent beta-Si5AlON7. Except CrG@beta-Si5AlON7, the Poisson's ratio of beta-Si5AlON7 decreases in all cases of Fe and Cr incorporation. (C) 2016 Elsevier Ltd and Techna Group S.r.l. All rights reserved.
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