Exploration of D0-Type AlTM(TM = Sc, Ti, V, Zr, Nb, Hf, Ta): Elastic Anisotropy, Electronic Structures, Work Function and Experimental Design.

The structural properties, elastic anisotropy, electronic structures and work function of D0-type AlTM (TM = Sc, Ti, V, Y, Zr, Nb, La, Hf, Ta) are studied using the first-principles calculations. The results indicate that the obtained formation enthalpy and cohesive energy of these compounds are in accordance with the other calculated values. It is found that the AlZr is the most thermodynamic stable compound. The mechanical property indexes, such as elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and Vickers hardness are systematically explored. Moreover, the calculated universal anisotropic index, percent anisotropy and shear anisotropic factors of D0-type AlTM are analyzed carefully. It demonstrates that the shear modulus anisotropy of AlLa is the strongest, while that of AlTa is the weakest. In particular, the density of states at Fermi level is not zero, suggesting that these phases have metal properties and electrical conductivity. More importantly, the mechanisms of correlation between hardness and Young's modulus are further explained by the work function. Finally, the experimental design proves that D0-AlTa has an excellent strengthening effect.