naa a22 4500 510815693 CHVBK 20180411083506.0 cr unu---uuuuu 180411e20131101xx s 000 0 eng 10.1134/S0031918X13110094 doi (NATIONALLICENCE)springer-10.1134/S0031918X13110094 Effect of magnetism on the solution energy of 3 p (Al, Si) and 4 p (Ga, Ge) elements in iron [Elektronische Daten] [M. Petrik, O. Gorbatov, Yu. Gornostyrev] The method based on the density-functional theory has been used to study the solubility of 3p (Al, Si) and 4p (Ga, Ge) elements in ferromagnetic and paramagnetic states of bcc iron. To simulate the paramagnetic state, two different approaches have been employed, which were implemented using the SIESTA and LSGF packages. It has been established that the solution energy of all these impurities decreases upon the transition into the paramagnetic state. The solution energies obtained by averaging over the ensemble of unpolarized magnetic configurations agree well with the values obtained in the coherentpotential approximation. At the same time, the allowance for the magnetic polarization in the vicinity of an impurity leads to a decrease in the solution energy, which is most clearly pronounced at temperatures close to T C. The temperature dependence of the solution energies of the impurities in the paramagnetic state is discussed. Pleiades Publishing, Ltd., 2013 soft magnetic materials nationallicence iron alloys nationallicence paramagnetic state nationallicence first-principles calculations nationallicence solubility of impurities nationallicence Petrik M. Ural Federal University, ul. Mira 19, 620002, Ekaterinburg, Russia aut Gorbatov O. Institute of Quantum Materials Science, ul. Bazhova 51, 620107, Ekaterinburg, Russia aut Gornostyrev Yu Institute of Quantum Materials Science, ul. Bazhova 51, 620107, Ekaterinburg, Russia aut The Physics of Metals and Metallography Springer US; http://www.springer-ny.com 114/11(2013-11-01), 885-892 0031-918X 114:11<885 2013 114 11508 https://doi.org/10.1134/S0031918X13110094 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1134/S0031918X13110094 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Petrik M. Ural Federal University, ul. Mira 19, 620002, Ekaterinburg, Russia aut NATIONALLICENCE 700 1- Gorbatov O. Institute of Quantum Materials Science, ul. Bazhova 51, 620107, Ekaterinburg, Russia aut NATIONALLICENCE 700 1- Gornostyrev Yu Institute of Quantum Materials Science, ul. Bazhova 51, 620107, Ekaterinburg, Russia aut NATIONALLICENCE 773 0- The Physics of Metals and Metallography Springer US; http://www.springer-ny.com 114/11(2013-11-01), 885-892 0031-918X 114:11<885 2013 114 11508 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer