Effect of magnetic state on the $\gamma -\alpha$ transition in iron: First-principle calculations of the Bain transformation path

S. V. Okatov, A. R. Kuznetsov, Yu. N. Gornostyrev +2

Energetics of the fcc ($\gamma$) - bcc ($\alpha$) lattice transformation by the Bain tetragonal deformation is calculated for both magnetically ordered and paramagnetic (disordered local mom…