Title of article :
Theoretical investigations of Pt3X (X = Al, Sc, Hf, Zr) ground state
Author/Authors :
POPOOLA, Adewumi Isaac Federal University of Technology Akure - Department of Physics, Nigeria , POPOOLA, Adewumi Isaac University of the Witwatersrand - DST/NRF Centre of Excellence in Strong Materials, South Africa , CHOWN, Lesley Heath University of the Witwatersrand - School of Chemical and Metallurgy, DST/NRF Centre of Excellence in Strong Materials, South Africa , CORNISH, Lesley Alison University of the Witwatersrand - School of Chemical and Metallurgy, DST/NRF Centre of Excellence in Strong Materials, South Africa
Abstract :
The electronic structure of Pt3X compounds showed that Pt3 Hf and Pt3 Zr were more stable for the D024 structure, rather than L12 . The compound Pt3 Al was predicted to be the hardest and most ductile, but not with the L12 structure at ground state. The density of states showed that Pt3 Hf, Pt3 Zr, and Pt3 Al can be stabilized to the L12 phase with suitable element addition. All calculations were done within the density functional theory framework.
Keywords :
DFT , hardness , ductile , density of states
Journal title :
Turkish Journal of Physics
Journal title :
Turkish Journal of Physics
