Turkish Journal of Physics
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
10
Last Page
16
Recommended Citation
POPOOLA, ADEWUMI ISAAC; CHOWN, LESLEY HEATH; and CORNISH, LESLEY ALISON
(2014)
"Theoretical investigations of Pt_3X (X = Al, Sc, Hf, Zr) ground state,"
Turkish Journal of Physics: Vol. 38:
No.
1, Article 2.
https://doi.org/10.3906/fiz-1305-13
Available at:
https://journals.tubitak.gov.tr/physics/vol38/iss1/2
