Theoretical investigations of Pt 3X (X = Al, Sc, Hf, Zr) ground state

Authors : Adewumi Isaac POPOOLA, Lesley Heath CHOWN, Lesley Alison CORNISH

Pages : 10-16

Doi:10.3906/fiz-1305-13

View : 17 | Download : 9

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :The electronic structure of Pt3X compounds showed that Pt3Hf and Pt3Zr were more stable for the D024 structure, rather than L12. The compound Pt3Al was predicted to be the hardest and most ductile, but not with the L12 structure at ground state. The density of states showed that Pt3Hf, Pt3Zr, and Pt3Al can be stabilized to the L12 phase with suitable element addition. All calculations were done within the density functional theory framework.
Keywords : DFT, hardness, ductile, density of states