Parts | Days | Selection | Search | Updates | Downloads | Help
MM: Fachverband Metall- und Materialphysik
MM 33: Topical Session Electron Theory IV
MM 33.4: Talk
Thursday, March 17, 2011, 12:30–12:45, IFW A
Order and phase stability in CoPt: the role of magnetism. — •Sondes Karoui1, Hakim Amara1, François Ducastelle1, and Bernard Legrand2 — 1LEM, ONERA-CNRS, BP72 92322 Châtillon Cedex, France — 2SRMP, CEA, Saclay, France
Transition metal nano-alloys (FePd, CoRh, and CoPt) are innovative new materials whose size and chemical composition govern their phys- ical and chemical properties. CoPt, the focus point of this study, had been duly studied in the bulk phase both experimentally and theo- retically. There exists a large array of results that clearly hint at the importance of magnetism, and the stabilization that it brings to the system. Indeed, we strongly believe that the crystallographic order present in CoPt can be attributed to the alloy*s inherent magnetic character.
To point out this effect, Density Functional Theory calculations have been performed using the ABINIT code with and without magnetism. We report on the influence of spin polarized calculations on structure stabilization in bulk Co and Pt as well as the alloy*s various crystallo- graphic phases: ordered L1o, L12, and disordered FCC. This approach corresponds to a quantitative first step towards better understanding the role of magnetism at the atomic scale.
Reference 1 (submitted): S. Karoui, H. Amara, F. Ducastelle, and B. Legrand, First principle study of order and magnetism in Co(1-x)Pt(x).