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Abstract: A rigorous massively parallel symplectic algorithm for coupled molecular dynamics and spin dynamics was recently implemented into Sandia’s widely-used LAMMPS molecular dynamics code [1].

The approach augments the phase space consisting of position and momentum with a classical spin vector for each magnetic atom. This couples lattice vibrations and magnetization dynamics within a single framework, which enables the simulation of a broad range of phenomena related to magneto-elasticity, and to study of the inuence of the micro-structure on the magnetic properties of functional materials.

After presenting the methodology and its implementation in LAMMPS, two examples of applications will illustrate possible studies: the simulation of spin textures in bismuth oxide, and an approach of magneto-elasticity in hcp-cobalt.

Perspectives and future work will also be discussed.

Biosketch: I completed my undergraduate studies and my M.S. in aerospace engineering in 2013 at ENSMA (Ecole Normale Suprieure de M_ecanique et d’Aerotechnique) in Poitiers, France. Then I joined the French atomic energy commission (CEA/DAM) as a Ph.D. student. My graduate work focused on the application of statistical mechanics

to the study of the hyperfrequency behavior of magnetic materials. Since April 2017, I have been a postdoctoral student at Sandia National Laboratories in Albuquerque. As a member of the LAMMPS group, I’m currently working on the development of a new package enabling coupled molecular dynamics and magnetic spin dynamics simulations.

Date(s) - Mar 08, 2018
2:00 pm - 3:00 pm


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