Open AccessTheoretical investigations of Pt$_{3}$X (X = Al, Sc, Hf, Zr) ground state
Author(s) -
Adewumi Isaac Popoola,
Lesley H. Chown,
Lesley Cornish
Publication year - 2014
Publication title -
turkish journal of physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.169
H-Index - 26
eISSN - 1303-6122
pISSN - 1300-0101
DOI - 10.3906/fiz-1305-13
Subject(s) - ground state , density functional theory , materials science , electronic structure , thermodynamics , chemistry , computational chemistry , crystallography , atomic physics , physics
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.
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