Dynamic simulation of structural phase transitions in magnetic iron

Pui-Wai Ma, S. L. Dudarev, Jan S. Wróbel
2017 Physical review B  
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
more » ... ing 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.
doi:10.1103/physrevb.96.094418 fatcat:uuv3mqtdo5dexbagw6cy43w2ai