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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 2
BKCSDE 34(2)
February 20, 2013 

Influence of Different A Elements on Bonding and Elastic Properties of Zr2AC (A = Al, Si, P, S): A Theoretical Investigation
Dae-Bok Kang
Electronic structure, Elastic properties, MAX phase
Extended Hückel tight-binding band structure calculations are used to address the chemical bonding and elastic properties of Zr2AC (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.
609 - 614
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