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Research Article | Open Access

Theoretical screening, intrinsic brittleness and thermal properties of the S-containing MAX carbides and borides

Zhiyao Lu, Xiaodong He, Hang Yin, Jinze Zhang, Guangping Song, Yongting Zheng, Yuelei Bai,( )
National Key Laboratory of Science and Technology on Advanced Composites in Special Environments and Center for Composite Materials and Structure, Harbin Institute of Technology, Harbin, 150080, China

Peer review under responsibility of The Chinese Ceramic Society.

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Graphical Abstract

Abstract

To respond the recent experimental advances, the phase stability, mechanical properties, phonon as well as infrared- and Raman-active modes, thermal expansion and heat capacity were investigated by density functional theory for the S-containing MAX carbides and borides (M from Ⅲ B to Ⅷ B), of importance, well consistent with the available experimental results. After examining the thermodynamic competition with all the competing phases and intrinsic stability by their lattice dynamics, 18 MAX phases were screened out from 138 ones. Using the “bond stiffness” model as well as the associated criterion for damage tolerance and fracture toughness, the ratio of bond stiffness of weakest M−S to the strongest M-X bonds (kmin/kmax) over 1/2 indicates their intrinsic brittleness of all S-containing MAX phases except Nb4SC3. Including the contributions from phonon and electrons, their linear thermal expansion coefficients [(8.1–13.6)×10−6 K−1, 300–1,300 K] and heat capacities (Cp) as a function of temperature are predicted. Of much interest, a well-established relationship between molar Cp of the MAX and MX phases is theoretically deduced in the present work.

Keywords

Phase stabilityThermal expansionHeat capacityIntrinsic brittleness

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Journal of Materiomics
Volume 9 Issue 6,
November 2023
Pages 1056-1066
DOI: 10.1016/j.jmat.2023.04.005
Cite this article:
Lu Z, He X, Yin H, et al. Theoretical screening, intrinsic brittleness and thermal properties of the S-containing MAX carbides and borides. Journal of Materiomics, 2023, 9(6): 1056-1066. https://doi.org/10.1016/j.jmat.2023.04.005

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Received: 28 February 2023
Revised: 10 April 2023
Accepted: 11 April 2023
Published: 13 May 2023
© 2023 The Authors.

This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
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