naa a22 4500 510815340 CHVBK 20180411083504.0 cr unu---uuuuu 180411e20130801xx s 000 0 eng 10.1134/S0031918X13080036 doi (NATIONALLICENCE)springer-10.1134/S0031918X13080036 Effect of magnetism on the solubility of 3 d elements in BCC iron: Results of first-principle investigations [Elektronische Daten] [O. Gorbatov, S. Okatov, Yu. Gornostyrev, P. Korzhavyi, A. Ruban] 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. Pleiades Publishing, Ltd., 2013 first-principle calculations nationallicence electronic structure nationallicence magnetism nationallicence iron alloys nationallicence solubility of alloying elements nationallicence Gorbatov O. Institute of Quantum Materials Science, ul. Bazhova 51, office 48, 620075, Ekaterinburg, Russia aut Okatov S. Institute of Quantum Materials Science, ul. Bazhova 51, office 48, 620075, Ekaterinburg, Russia aut Gornostyrev Yu Institute of Quantum Materials Science, ul. Bazhova 51, office 48, 620075, Ekaterinburg, Russia aut Korzhavyi P. Department of Materials Science and Engineering, KTH Royal Institute of Technology, Brinellvägen 23, SE-100 44, Stockholm, Sweden aut Ruban A. Department of Materials Science and Engineering, KTH Royal Institute of Technology, Brinellvägen 23, SE-100 44, Stockholm, Sweden aut The Physics of Metals and Metallography Springer US; http://www.springer-ny.com 114/8(2013-08-01), 642-653 0031-918X 114:8<642 2013 114 11508 https://doi.org/10.1134/S0031918X13080036 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1134/S0031918X13080036 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gorbatov O. Institute of Quantum Materials Science, ul. Bazhova 51, office 48, 620075, Ekaterinburg, Russia aut NATIONALLICENCE 700 1- Okatov S. Institute of Quantum Materials Science, ul. Bazhova 51, office 48, 620075, Ekaterinburg, Russia aut NATIONALLICENCE 700 1- Gornostyrev Yu Institute of Quantum Materials Science, ul. Bazhova 51, office 48, 620075, Ekaterinburg, Russia aut NATIONALLICENCE 700 1- Korzhavyi P. Department of Materials Science and Engineering, KTH Royal Institute of Technology, Brinellvägen 23, SE-100 44, Stockholm, Sweden aut NATIONALLICENCE 700 1- Ruban A. Department of Materials Science and Engineering, KTH Royal Institute of Technology, Brinellvägen 23, SE-100 44, Stockholm, Sweden aut NATIONALLICENCE 773 0- The Physics of Metals and Metallography Springer US; http://www.springer-ny.com 114/8(2013-08-01), 642-653 0031-918X 114:8<642 2013 114 11508 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer