期刊
PHYSICS OF METALS AND METALLOGRAPHY
卷 114, 期 8, 页码 642-653出版社
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0031918X13080036
关键词
first-principle calculations; electronic structure; magnetism; iron alloys; solubility of alloying elements
The methods of quantum-mechanical simulation have been used to study alloys of bcc iron with 3d transition metals in the ferromagnetic and paramagnetic states. It has been shown that the main factor that determines the solubility of the 3d 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.
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