FIRST-PRINCIPLES STUDY ON THE STABILIZATION OF APPROXIMANTS TO ICOSAHEDRAL TITANIUM-3D-TRANSITION-METAL QUASI-CRYSTALS BY SILICON AND OXYGEN

Authors
HENNIG RG TEICHLER H
Citation
Rg. Hennig et H. Teichler, FIRST-PRINCIPLES STUDY ON THE STABILIZATION OF APPROXIMANTS TO ICOSAHEDRAL TITANIUM-3D-TRANSITION-METAL QUASI-CRYSTALS BY SILICON AND OXYGEN, Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties, 76(5), 1997, pp. 1053-1064
Citations number
35
Categorie Soggetti
Physics, Applied","Material Science","Physics, Condensed Matter","Metallurgy & Metallurigical Engineering
Journal title
Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties → ACNP
ISSN journal
13642804
Volume
76
Issue
5
Year of publication
1997
Pages
1053 - 1064
Database
ISI
SICI code
1364-2804(1997)76:5<1053:FSOTSO>2.0.ZU;2-C
Abstract
The electronic structure and the total energy of different models of t he 1/1 approximant to icosahedral Ti-3d-transition-metal quasicrystals are calculated within the tight binding linear-muffin-tin-orbital met hod. The energetic stabilization of the approximants against competing disordered alloys is discussed, the stabilizing effects of ternary ad ditives, such as Si and O, are investigated and the corresponding gain in energy is estimated.