Ab initio calculations of structural, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)(2) Laves phases

First principles calculations have been carried out to investigate the structural stability, mechanical and the thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)(2) Laves phases. For pure TiCr2, results show that C15 (cubic) and C36 (hexagonal) phases are stable. When Mg is incorporated in substitution of Ti or Cr, the obtained total energies and formation enthalpies indicate that its preferred site is the Ti one. Also, the elastic properties reveal that (Ti,Mg)Cr-2 is harder, more brittle and much stiffer than TiCr2. (C) 2014 Elsevier B.V. All rights reserved.