Effect of magnetism on the solubility of 3d elements in BCC iron: Results of first-principle investigations

Abstract

The methods of quantum-mechanical simulation have been used to study alloys of bcc iron with 3 d transition metals in the ferromagnetic and paramagnetic states. It has been shown that the main factor that determines the solubility of the 3 d elements is their electronic structure. The energy of the solution, mixing, and effective interatomic interactions vary regularly depending on the position of the element in the Periodic Table and on the magnetic state of the matrix. In some cases, depending on the magnetic state, changes in these quantities lead to the violation of the Hume-Rothery rules that determine the solubility of substitutional elements in alloys. The results obtained help us to understand the microscopic mechanisms that determine the solubility of alloying elements and their effect on the phase stability and structural state of steels.