The rise of MAX phase alloys - large-scale theoretical screening for the prediction of chemical order and disorder

MAX phases (M = metal, A = A-group element, X = C and/or N) are layered materials, combining metallic and ceramic attributes. They are also parent materials for the two-dimensional (2D) derivative, MXene, realized from selective etching of the A-element. In this work, we present a historical survey of MAX phase alloying to date along with an extensive theoretical investigation of MAX phase alloys (M = Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Mn, Fe, Co, and Ni, A = Al, Ga, In, Si, Ge, Sn, Ni, Cu, Zn, Pd, Ag, Pt, and Au, and X = C). We assess both in-plane chemical ordering (in the so-called i-MAX phases) and solid solution. Out of the 2702 compositions, 92 i-MAX and 291 solid solution MAX phases are predicted to be thermodynamically stable. A majority of these have not yet been experimentally reported. In general, i-MAX is favored for a smaller size of A and a large difference in metal size, while solid solution is favored for a larger size of A and with comparable size of the metals. The results thus demonstrate avenues for a prospective and substantial expansion of the MAX phase and MXene chemistries.

Automated summary

MAX phases are layered materials with both metallic and ceramic properties, serving as parent materials for the synthesis of two-dimensional MXene materials. In this study, a theoretical investigation and historical survey of MAX phase alloys were conducted, predicting thermodynamically stable compositions that have not been experimentally reported. The stability of the i-MAX and solid solution MAX phases depends on the size and composition of the A-group element, providing potential avenues for further expansion of the MAX phase and MXene chemistries.