Abstract
M2AX phasesare a family of nanolaminate, ternary alloys that are composed of slabs of transition metal carbide ornitride (M2X) separated by single atomic layers of a main group element. In this combination, theymanifest many of the beneficial properties of both ceramic and metallic compounds,making them attractive for many technological applications. We report here the results of alarge scale computational survey of the elastic properties of all 240 elemental combinationsusing first-principles density functional theory calculations. We found correlations revealingthe governing role of the A element and its interaction with the M element on thec axis compressibility and shearability of the material. The role of the X elementis relatively minor, with the strongest effect seen in the in-plane constantsC11 andC12. We identify several elemental compositions with extremal properties such asW2SnC, which has by farthe lowest value of C44, suggesting potential applications as a high-temperature dry lubricant.
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