Turkish Journal of Physics
DOI
10.3906/fiz-1305-13
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
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
