Atomistic simulations of advanced permanent magnet materials

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Neodymium permanent magnets are ubiquitous in technologies from cars to wind generators due to their inherent efficiency in converting electrical power to mechanical motion or vice versa. Due to this efficiency the main applications today are in hybrid electric cars and wind turbines, both of which have a strong manufacturing base in the UK. Next generation rare-earth-transition metal permanent magnet materials based on the TmMn12 (RETM12) structure present an exciting opportunity to double the energy efficiency of the materials. Coupled with new motor designs this presents the possibility of doubling the power output of a wind turbine or range of hybrid car with the same battery size [1]. However, understanding the properties of the material will require new models of the material and its temperature dependent properties. In addition, the interface properties of the material need to be fully understood and optimized to achieve high performance.The aim of this project is to develop new atomistic models of TmMn12-based permanent magnet materials to predict their performance and understand the fundamental magnetic properties. These models will be used to guide industrial magnet production to accelerate the development of next generation magnets with ultrahigh energy efficiency. Specifically, we will develop a new atomistic spin model of RETM12 structured permanent magnets including the effects of RE substitution and interfaces. These models will be used to model their static and dynamic magnetic properties to evaluate their potential for applications in hybrid electric cars and wind turbines. The alloyed nature of the material adds significant complexity and requires careful parameterisation and validation against experimental data. This will establish a new computational capability enabling simulations of permanent magnet materials and if commercially successful could have a worldwide economic impact.[1] Oliver Gutfleisch et al, Adv. Mater. 23, 821-842 (2011)