High pressure phase transition in Zr–Ni binary system A first principle study》.pdf

Journal of Alloys and Compounds 648 (2015) 951 e957 Contents lists available at ScienceDirect Journal of Alloys and Compounds journal homepage: http://www.elsevier .com/locate/jalcom High pressure phase transition in ZreNi binary system: A first principle study * Debojyoti Mukherjee , B.D. Sahoo, K.D. Joshi, Satish C. Gupta Applied Physics Division, Bhabha Atomic Research Centre, Mumbai, 400085, India a r t i c l e i n f o a b s t r a c t Article history: Total energy calculations have been performed on zirconiumenickel (with 50% nickel by atom) binary Received 30 April 2015 system to examine its structural stability under high pressure. The evolutionary structure search method Received in revised form in conjunction with density functional theory based projector augmented wave (PAW) method suggested 1 July 2015 that at zero pressure an orthorhombic phase with space group symmetry Cmcm is the lowest enthalpy Accepted 5 July 2015 structure, in agreement with the experiments. Further, it has been predicted that upon compression at Available online 9 July 2015 ~10 GPa, this structure will transform to a lower symmetry triclinic phase (space group P-1) which will remain stable up to ~50 GPa, the maximum pressure of the present calculations. To support the results of Keywords: Total energy calculations our static lattice c