Physics – Condensed Matter – Materials Science
Scientific paper
2008-09-20
Phys. Rev. B 79, 094111 (2009)
Physics
Condensed Matter
Materials Science
4 pages, 3 figures, submitted in Phys. Rev. Letters
Scientific paper
10.1103/PhysRevB.79.094111
Energetics of the fcc ($\gamma$) - bcc ($\alpha$) 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 $\gamma$ - $\alpha$ transition and reveal a special role of the Curie temperature of $\alpha$-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, $M_s$.
Gornostyrev Yu. N.
Katsnelson Mikhail I.
Kuznetsov A. R.
Okatov S. V.
Urtsev V. N.
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