Trends in electronic structures and structural properties of MAX phases: a first-principles study on M<sub>2</sub>AlC (M = Sc, Ti, Cr, Zr, Nb, Mo, Hf, or Ta), M<sub>2</sub>AlN, and hypothetical M<sub>2</sub>AlB phases
Mohammad KhazaeiComputational Materials Science Unit, National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044, Ibaraki, JapanM. AraiComputational Materials Science Unit, National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044, Ibaraki, JapanTaizo SasakiComputational Materials Science Unit, National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044, Ibaraki, JapanMehdi EstiliInternational Center for Young Scientists (ICYS), National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba 305-0047, Ibaraki, JapanYoshio SakkaMaterials Processing Unit, National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, 305-0047, Ibaraki, Japan
2014en
ABI
Abstract
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.
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