Фазовые превращения в сплавах Fe-=SUB=-100-x-=/SUB=-Si-=SUB=-x-=/SUB=-: исследования ab initio
In present work, on the basis of structural and magnetic phase transition temperatures estimated theoretically from the first principles, the concentration phase diagram for Fe100-xSix (9.375 ≤ x ≤ 25.0 at.%) was plotted. Structural phase transition temperatures for the experimentally observed crystal structures were obtained from the structural optimization. The Curie temperatures were estimated from mean field approximation using ab initio calculated exchange coupling constants. Both structural and magnetic phase transitions temperatures are found in qualitative agreement with the experiment. For the whole considered concentration range, structural transitions from the ordered cubic to fully disordered through partially disordered one are appeared with temperature increasing. As for magnetic transformations, ferromagnetic-paramagnetic transition is observed for all compositions, however, it happens in different crystal phases.