|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Improvement of Energy Models for Magnetic Alloys and Nanoalloys
||Christine Goyhenex, Mariem Sansa, Jacques René Eone II, Guy Tréglia, Bernard Legrand, Adnene Dhouib, Fabienne Ribeiro
|On-Site Speaker (Planned)
Alloys and nanoalloys receive much attention because of their potential applications in various fields like metallurgy, catalysis, magnetism, optics and health. One main challenge is to model their structure and properties as accurately as possible in order to participate to the design of new materials with targeted properties. The development of multi-scale simulations easily accessible for users is a flourishing area, but, in the case of the atomistic scale, one still rely on classical semi-empirical potentials. Energy models would however deserve some improvements by getting closer to the electronic structure including for instance magnetism . In this aim, we present here a methodology based on tight-binding formalism that takes into account for magnetism. This is illustrated in the case of CoPt and FeNi alloys, surfaces and nanoalloys.
 C. Goyhenex et al., J. Phys. Cond. Matter, 27 (2015) 455503; C. Goyhenex, G. Tréglia, B. Legrand, Surf. Sci., 646 (2016) 261.
||Planned: Supplemental Proceedings volume