First-principles study of Hf/Nb/Zr-doped MAX phases Ti3AlC2 and Ti3SiC2

The effects of doping Hf/Nb/Zr on the structural, electronic, magnetic, mechanical, and thermal properties of Ti3AlC2 and Ti3SiC2 are investigated based on the density functional theory (DFT). Our calculations show that magnetism can be induced in Ti3AlC2 by doping Hf/Zr at c-ATi2 site due to the electron transfer. Doping Hf/Nb/Zr at the Ti1 site has minimal effect on the intrinsic mechanical properties of Ti3AlC2 and Ti3SiC2, in according with the previous experiment. Whereas doping Hf/Nb/Zr at the interstitial site has adverse effects on the host material, resulting in significantly decreased bulk, shear, Young's moduli and Debye temperature.