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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

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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.

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Acknowledgment

This work was supported by the National Outstanding Young Scientist Foundation for Y.C. Zhou under Grant No. 59925208, and Natural Sciences Foundation of China under Grant Nos. 50302011, 90403027, and 50672102.

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Authors and Affiliations

  1. Institute of Metal Research, Chinese Academy of Sciences, Shenyang National Laboratory for Materials Science, Shenyang, 110016, China

    Ting Liao, Jingyang Wang & Yanchun Zhou

  2. Graduate School of Chinese Academy of Sciences, Beijing, 100039, China

    Ting Liao

  3. International Centre for Materials Physics, Shenyang, 110016, China

    Jingyang Wang

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  1. Ting Liao
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Correspondence to Jingyang Wang.

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Liao, T., Wang, J. & Zhou, Y. Chemical bonding and mechanical properties of M2AC (M = Ti, V, Cr, A = Al, Si, P, S) ceramics from first-principles investigations. Journal of Materials Research 24, 556–564 (2009). https://doi.org/10.1557/JMR.2009.0066

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