Theoretical investigations of Pt_3X (X = Al, Sc, Hf, Zr) ground state

Authors: ADEWUMI ISAAC POPOOLA, LESLEY HEATH CHOWN, LESLEY ALISON CORNISH

Abstract: 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.

Keywords: DFT, hardness, ductile, density of states

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