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Influence of Different A Elements on Bonding and Elastic Properties of Zr2AC (A = Al, Si, P, S): A Theoretical Investigation

  • Kang, Dae-Bok (Department of Chemistry, Kyungsung University)
  • Received : 2012.10.24
  • Accepted : 2012.12.05
  • Published : 2013.02.20

Abstract

Extended H$\ddot{u}$ckel tight-binding band structure calculations are used to address the chemical bonding and elastic properties of $Zr_2AC$ (A=Al, Si, P, and S). Elastic properties are interpreted by analyzing the density of states and the crystal orbital overlap population for the respective phases. Our results show that the bulk modulus of these ternary compounds is determined by the strength of Zr-A bonds.

Keywords

Electronic structure;Elastic properties;MAX phase

Acknowledgement

Supported by : Kyungsung University

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