Trends in electronic structures and structural properties of MAX phases: a first-principles study on M(2)AlC (M = Sc, Ti, Cr, Zr, Nb, Mo, Hf, or Ta), M(2)AlN, and hypothetical M(2)AlB phases.

MAX phases are a large family of layered ceramics with many potential structural applications. A set of first-principles calculations was performed for M(2)AlC and M(2)AlN (M = Sc, Ti, Cr, Zr, Nb, Mo, Hf, or Ta) MAX phases as well as for hypothetical M(2)AlB to investigate trends in their electronic structures, formation energies, and various mechanical properties. Analysis of the calculated data is used to extend the idea that the elastic properties of MAX phases can be controlled according to the valence electron concentration. The valence electron concentrationcan be tuned through the various combinations of transition metal and nonmetal elements.