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.

DOI

10.3906/fiz-1305-13

Keywords

DFT, hardness, ductile, density of states

First Page

Last Page

Recommended Citation

POPOOLA, A. I, CHOWN, L. H, & CORNISH, L. A (2014). Theoretical investigations of Pt_3X (X = Al, Sc, Hf, Zr) ground state. Turkish Journal of Physics 38 (1): 10-16. https://doi.org/10.3906/fiz-1305-13

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