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

Autor:	Lesley H. Chown, L.A. Cornish, Adewumi Isaac Popoola
Rok vydání:	2014
Předmět:	Materials science Condensed matter physics Fizik Ortak Disiplinler Phase (matter) DFT hardness ductile density of states Physics Multidisciplinary Density of states Structure (category theory) General Physics and Astronomy Density functional theory Electronic structure Ground state
Zdroj:	Volume: 38, Issue: 1 10-16 Turkish Journal of Physics
ISSN:	1303-6122 1300-0101
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d1e1c7ba4fd7d5f8dd0d7614fe76382a https://doi.org/10.3906/fiz-1305-13 Zobrazit plný text záznamu