Volume 74, Number 2, April 2006
|Page(s)||275 - 280|
|Section||Condensed matter: structural, mechanical and thermal properties|
|Published online||15 March 2006|
Localized magnetism in liquid alloys: A first-principles investigation
Laboratoire de Physique des Milieux Denses, Université de Metz 1 Bd FD Arago, F-57078 Metz Cedex 3, France
2 Laboratoire de Thermodynamique et Physicochimie Métallurgiques Domaine Universitaire - 1130 rue de la Piscine, F-38402 Saint Martin d'Hères, France
3 Laboratoire de Physique et Modélisation des Milieux Condensés Maison des Magistères, BP 166 CNRS, F-38042 Grenoble Cedex 09, France
Accepted: 20 February 2006
We present first-principles investigations of the formation of magnetic moments in liquid alloys as a function of temperature. We predict the existence of large magnetic moments on Mn atoms which are close to that of the single-impurity limit. The wide distribution of moments can be understood in terms of fluctuations in the local environment. Our calculations also predict that thermal expansion effects within the single-impurity model mainly explain the striking increase of magnetism with temperature.
PACS: 61.20.-p – Structure of liquids / 61.20.Ja – Computer simulation of liquid structure / 61.25.Mv – Liquid metals and alloys
© EDP Sciences, 2006
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