Physical Sciences and Mathematics Commons^™

Theoretical Investigations Of Pt_3x (X = Al, Sc, Hf, Zr) Ground State, Adewumi Isaac Popoola, Lesley Heath Chown, Lesley Alison Cornish

Turkish Journal of Physics

The electronic structure of Pt_3X compounds showed that Pt_3Hf and Pt_3Zr were more stable for the D0_{24} structure, rather than L1_2. The compound Pt_3Al was predicted to be the hardest and most ductile, but not with the L1_2 structure at ground state. The density of states showed that Pt_3Hf, Pt_3Zr, and Pt_3Al can be stabilized to the L1_2 phase with suitable element addition. All calculations were done within the density functional theory framework.