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

• Published in: Physica. B, Condensed matter Vol. 571; pp. 105 - 111
• Main Authors: Nie, Jinlan, Liu, Sishuo, Zhan, Xiaofei, Ao, Lei, Li, Li
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15-10-2019; Elsevier BV
• Subjects: Density functional theory; Doping; Electron transfer; First principles; Hafnium; Magnetic properties; Magnetism; MAX phases; Mechanical and thermal properties; Mechanical properties; Modulus of elasticity; Niobium; Specific heat; Temperature; Thermodynamic properties; Titanium silicon carbide; Zirconium; MAX phases; Magnetism; Mechanical and thermal properties; Doping
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2019.06.052

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.
•The doping effects of Hf/Nb/Zr on physical properties of Ti3AlC2 and Ti3SiC2 were investigated based on simulations.•Magnetic character was observed in Ti3AlC2 for c-ATi2 site doping of Hf/Zr, which was attributed to electron transfer.•Doping Hf/Nb/Zr at different sites were found to have different effects on Ti3AlC2 and Ti3SiC2.