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

The structural properties, phase stability and electronic structures of AlX (X= Sc, Ti, Fe, Co, Ni, Y, Zr and Hf) intermetall ic compounds have been systematically investigated by using first principles calculations. The calculated eq uilibrium structures and 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 YAl is the most stable. The electronic structure was fur ther investigated to understand the underlying mechanism of the structural stability of the AlX compounds. The results can provide helpful guidance for future measurement and design of new high tempera…