Structures and mechanical properties of Fe- and Cr-incorporated β-Si5AlON7: First-principles study
Source abstract
Abstract
Abstract The incorporation of Fe and Cr atoms into β-Si 5 AlON 7 and the effects on the mechanical properties of β-Si 5 AlON 7 were theoretically studied at the GGA-PBE/USP level of theory. The incorporation of Fe and Cr atoms shows remarkable site preferences in β-Si 5 AlON 7 . The binding energies between the incorporated Fe/Cr atoms and the parent β-Si 5 AlON 7 are ~5.0 eV, indicating both Fe@β-Si 5 AlON 7 and Cr@β-Si 5 AlON 7 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 β-Si 5 AlON 7 structures exhibit lowered shear modulus and Young's modulus than the parent β-Si 5 AlON 7 . Except Cr G @β-Si 5 AlON 7 , the Poisson's ratio of β-Si 5 AlON 7 decreases in all cases of Fe and Cr incorporation.
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Research context
OpenAlex topics: Advanced ceramic materials synthesis · MXene and MAX Phase Materials · Advanced materials and composites
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References (40)
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