Abstract
The structural editing protocol for layered carbides (MAX phases) has been proven to be an effective means of expanding the MAX family. Therefore, this study employs first-principles calculations to manipulate the mechanical anisotropy of Mo2AC MAX phase by regulating the interlayer (A = Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se). By manipulating the A layer, the anisotropy of Young's modulus can alternate among spindle, funnel, and shuttle shapes, while the shear modulus can similarly transition among these forms. This method can adjust anisotropy indices AU from 0.13 to as high as 3.4 and Ashear from 1.15 % to 25.37 %. Besides, electronic calculations indicate that the interlayers of Mo2AC (A = metal) possess a large number of free electrons along the XY plane, while the electrons in Mo2AsC and Mo2SeC are distributed along the Z-axis. Consequently, Mo2AsC and Mo2SeC exhibit good ductility and are suitable for mechanical processing. This work lays a solid foundation for the manipulation of mechanical anisotropy in practical engineering applications through the regulation of the interlayer in the Mo2AC MAX phase.
Published Version
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