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arXiv · 1706.07635

Dynamic Simulation of Structural Phase Transitions in Magnetic Iron

Pui-Wai Ma·S. L. Dudarev·Jan S. Wróbel
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Abstract

The occurrence of bcc-fcc ($α$-$γ$) and fcc-bcc ($γ$-$δ$) phase transitions in magnetic iron stems from the interplay between magnetic excitations and lattice vibrations. However, this fact has never been proven by a direct dynamic simulation, treating non-collinear magnetic fluctuations and dynamics of atoms, and their coupling at a finite temperature. Starting from a large set of data generated by ab initio simulations, we derive non-collinear magnetic many-body potentials for bcc and fcc iron describing fluctuations in the vicinity of near perfect lattice positions. We then use spin-lattice dynamics simulations to evaluate the difference between free energies of bcc and fcc phases, assessing their relative stability within a unified dynamic picture. We find two intersections between the bcc and fcc free energy curves, which correspond to $α$-$γ$ bcc-fcc and $γ$-$δ$ fcc-bcc phase transitions. The maximum fcc-bcc free energy difference over the temperature interval between the two phase transition points is 2 meV, in agreement with other experimental and theoretical estimates.

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Pui-Wai Ma, S. L. Dudarev, Jan S. Wróbel. 2017-06-23. Dynamic Simulation of Structural Phase Transitions in Magnetic Iron. https://doi.org/10.1103/physrevb.96.094418

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