Volume 67, Number 5, September 2004
|Page(s)||807 - 813|
|Section||Condensed matter: structure, mechanical and thermal properties|
|Published online||01 August 2004|
A new polymorphic material? Structural degeneracy of
Institut für Physikalische Chemie, Universität Wien - Liechtensteinstrasse 22A A-1090, Vienna, Austria
2 School of Materials and Metallurgy, Northeastern University Shenyang 110004, PRC
3 Materials Design s.a.r.l. - 44 av. F.-A. Bartholdi, F-7200 Le Mans, France
4 Institut für Materialphysik, Universität Wien - Sensengasse 8 A-1090, Vienna, Austria
Corresponding author: firstname.lastname@example.org
Accepted: 21 June 2004
Based on density-functional calculations, we propose that is a polymorphic material. We predict that at low temperatures the cubic , and the hexagonal and structures of the Laves phase compound are nearly equally stable within 0.3 or 30. This degeneracy occurs when the atoms magnetize spontaneously in a ferromagnetic arrangement forming the states of lowest energy. From the temperature-dependent free energies at we predict a transition from the most stable to the structure, which is the experimentally observed structure at elevated temperatures.
PACS: 61.50.Lt – Crystal binding; cohesive energy / 71.15.Nc – Total energy and cohesive energy calculations / 75.50.-y – Studies of specific magnetic materials
© EDP Sciences, 2004
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