Advanced Study Group Ab Initio Based Modelling (ABM)
Impact of magnetism on the phase stability of rare-earth based hard magnetic materials
H. I. Sözen, T. Hickel, J. Neugebauer.
Calphad, Elsevier, 68, 101731, (2020)
In recent years, quantum-mechanically guided materials design has been used to identify candidate hard magnetic materials with a reduced content of rare earth elements. The focus of these studies was on optimal magnetic properties. In the present work we address the issue of thermodynamic stability of such materials. As prototype system we consider CeFe11Ti and focus on the impact of magnetism on the free energy. To this end, we use the magnetic model suggested by Gerhard Inden as a reference. The performance of this model is compared to Monte Carlo simulations for the magnetic entropy contribution. We conclude that despite the empirical nature of the Inden model, it provides a surprisingly accurate description of the magnetic contribution. Based on this approach we are able to faithfully predict the critical temperature for the decomposition of CeFe11Ti into competing Laves phases. We further show that the Inden model can be improved if the reduction of the magnetic moment at finite temperatures is taken into account. This is demonstrated for the hard magnetic phase Nd2Fe14B. In addition, the impact of magnetism on the lattice vibrations of relevant phases in the Ce–Fe–Ti system is analyzed.
Keyword(s): phase stabilities; inden model; ab initio thermodynamics; Ce-based hard magnets; magnetic models