Effect of magnetic state on the $γ-α$ transition in iron: First-principle calculations of the Bain transformation path

Abstract

Energetics of the fcc ($γ$) - bcc ($α$) lattice transformation by the Bain tetragonal deformation is calculated for both magnetically ordered and paramagnetic (disordered local moment) states of iron. The first-principle computational results manifest a relevance of the magnetic order in a scenario of the $γ$ - $α$ transition and reveal a special role of the Curie temperature of $α$-Fe, $T_C$, where a character of the transformation is changed. At a cooling down to the temperatures $T < T_C$ one can expect that the transformation is developed as a lattice instability whereas for $T > T_C$ it follows a standard mechanism of creation and growth of an embryo of the new phase. It explains a closeness of $T_C$ to the temperature of start of the martensitic transformation, $M_s$.

4 pages, 3 figures, submitted in Phys. Rev. Letters