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Chemical bonding and mechanical properties of M2AC (M = Ti, V, Cr, A = Al, Si, P, S) ceramics from first-principles investigations

Published online by Cambridge University Press:  31 January 2011

Ting Liao ,
Jingyang Wang  and
Yanchun Zhou
Ting Liao
Affiliation:
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China; and Graduate School of Chinese Academy of Sciences, Beijing 100039, China
Jingyang Wang*
Affiliation:
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016; and International Centre for Materials Physics, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
Yanchun Zhou
Affiliation:
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
*
a) Address all correspondence to this author. e-mail: [email protected]
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Abstract

MAX-phase carbides (M is an early transition metal, A is an A-group element) exhibit an interesting bonding characteristic of alternative stacking of strong M–C bonds and relatively weak M–A bonds in one direction. In the present first-principles total energy calculations, we establish the relationship between mechanical properties and electronic structure for ternary M2AC (M = Ti, V, Cr, A = Al, Si, P, S) carbides. By systematically tuning elements on the M and A sites, pronounced enhancements of bulk modulus, elastic stiffness, and ideal shear strength are achieved in V-containing V2AC (A = Al, Si, P, and S) carbides. It is suggested that tailoring on the A site is more efficient than on the M site in strengthening the mechanical properties of studied serial carbides. The results highlight a general trend for tailor-made mechanical properties of ternary M2AC carbides by control of chemical bonding.

Keywords

Electronic structureSimulation
Type
Articles
Information
Journal of Materials Research , Volume 24 , Issue 2 , February 2009 , pp. 556 - 564
Copyright
Copyright © Materials Research Society 2009

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