First-principles studies on structural and electronic properties in AIX-type (X= Sc, Ti, Fe, Co, Ni,Y, Zr and Hf) intermetallic compounds

The structural properties, phase stability and electronic structures of AIX (X= Sc, Ti, Fe, Co, Ni, Y, Zr and Hf) intermetallic compounds have been systematically investigated by using first-principles calculations. The calculated equilibrium structures end enthalpies of formation in present work are in good agreement with the available experimental and other theoretical data, and the results of enthalpies of formation show that YAI is the most stable. The electronic structure was further investigated to understand the underlying mechanism of the structural stability of the AIX compounds. The results can provide helpful guidance for future measurement and design of new high-temperature structural materials.