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- Title
STRUCTURAL STABILITY OF TERNARY ANTIMONIDES T<sub>10</sub>Sb<sub>5</sub>T' (T=Ti, Zr, Hf, T'=V, Cr, Mn, Fe, Co, Ni, Cu, Pd, Pt, Rh).
- Authors
Colinet, Catherine; Tedenac, Jean-Claude
- Abstract
The crystal and thermodynamic properties of T10Sb5T' ternary compounds where T=Ti, Zr, Hf and T'= V, Cr, Mn, Fe, Co, Ni, Cu, Pd, Pt, Rh have been investigated by means of first principle calculations. The structure of these compounds is considered as a ternary variant of the W5Si3 type. Three possible ordered structures have been investigated in the present work. The two structures in which the Sb and T' atoms alternate along chains parallel to the c axis are the most stable ones. The calculated structural parameters are in good agreement with the experimental data. Both electronic and size effects allow to explain the stability of the ternary T10Sb5T' compounds.
- Subjects
ANTIMONIDES; THERMODYNAMICS
- Publication
Tecnologia em Metalurgia, Materiais e Mineração, 2016, Vol 13, Issue 1, p75
- ISSN
2176-1515
- Publication type
Article
- DOI
10.4322/2176-1523.1077