M.Yu. Lavrentiev S.L. Dudarev D. Nguyen-Manh
Magnetic Cluster Expansion model is developed for bcc Fe-Cr alloys, and applied to the investigation of magnetic properties of these alloys for a broad interval of concentrations ranging from pure Fe to pure Cr, and for a broad interval of temperatures extending well over 1000 K. Finite-temperature configurations simulated using the Magnetic Cluste…
PublishedPui-Wai Ma C. H. Woo S. L. Dudarev
Finite temperature magnetic properties of iron thin films are investigated, up to ferro/paramagnetic transition. The coupled dynamics of atoms and magnetic moments is treated using large-scale spin-lattice dynamics (SLD) simulations. A comprehensive study of surface and bulk magnetic properties is conducted, to investigate their dependences on temp…
PublishedPui-Wai Ma C. H. Woo
We develop a dynamical simulation model for magnetic iron where atoms are treated as classical particles with intrinsic spins. The atoms interact via scalar many-body forces as well as via spin orientation dependent forces of the Heisenberg form. The coupling between the lattice and spin degrees of freedom is described by a coordinate-dependent exc…
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