Abstract
Finite temperature magnetic fluctuations determine a variety of properties of magnetic materials, including their phase stability, their thermodynamic properties, and even the structure of defects formed under irradiation. A fundamental feature of microscopic magnetic fluctuations is the directional non-collinearity of fluctuating atomic magnetic moments, which stems from the rotational invariance of an atomic magnetic Hamiltonian. To model the dynamics of magnetic moments of atoms that move themselves, a fast and computationally efficient simulation approach is required. Spin-lattice dynamics simulates atomic movements as well as rotational and longitudinal fluctuations of atomic magnetic moments within a unified framework, generalizing molecular dynamics to magnetic materials. Collective magnetic and atomic excitations can now be investigated on the microscopic scale, similarly to how transformations of atomic structures can be investigated using molecular dynamics simulations. This chapter outlines theoretical foundations and numerical algorithms of spin-lattice dynamics and describes applications of the method.
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Acknowledgements
This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014–2018 under grant agreement No 633053 and from the RCUK Energy Programme (grant number EP/P012450/1). To obtain further information on the data and models underlying this paper, please contact PublicationsManager@ukaea.uk. The views and opinions expressed herein do not necessarily reflect those of the European Commission. We would like to thank Duc Nguyen-Manh for providing the data for Fig. 8.
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Ma, PW., Dudarev, S.L. (2018). Atomistic Spin-Lattice Dynamics. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling . Springer, Cham. https://doi.org/10.1007/978-3-319-42913-7_97-1
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DOI: https://doi.org/10.1007/978-3-319-42913-7_97-1
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