naa a22 4500 510814484 CHVBK 20180411083459.0 cr unu---uuuuu 180411e20130101xx s 000 0 eng 10.1134/S0031918X13010080 doi (NATIONALLICENCE)springer-10.1134/S0031918X13010080 Calculations of energies of mixing of atoms in α- and γ-phases of Fe-Ni alloys by ab initio modeling method [Elektronische Daten] [A. Mirzoev, M. Yalalov, D. Mirzaev, K. Okishev] Ab initio calculations of the total energy, energy of mixing, and magnetic moments of atoms in the binary Fe-Ni alloys with the bcc and fcc lattices are carried out in the whole range of concentrations. With increasing atomic fraction of Ni x, the energy of mixing E mix γ passes the maximum, intersects the zero value, and reaches the minimum in the range of negative values. The energy of mixing of the bcc alloys in the range of nickel concentrations x = 0−0.32 is positive, which indicates that these alloys tend to clustering. The difference between the free energies of the fcc and bcc phases is calculated; the calculation result is close to the thermodynamic data of Kaufman and Cohen for 0 K. Pleiades Publishing, Ltd., 2013 Fe-Ni alloys nationallicence energy of mixing nationallicence magnetic moment nationallicence ab initio modeling nationallicence thermodynamics nationallicence Mirzoev A. South Ural State University, pr. Lenina 76, 454080, Chelyabinsk, Russia aut Yalalov M. South Ural State University, pr. Lenina 76, 454080, Chelyabinsk, Russia aut Mirzaev D. South Ural State University, pr. Lenina 76, 454080, Chelyabinsk, Russia aut Okishev K. South Ural State University, pr. Lenina 76, 454080, Chelyabinsk, Russia aut The Physics of Metals and Metallography SP MAIK Nauka/Interperiodica 114/1(2013-01-01), 1-7 0031-918X 114:1<1 2013 114 11508 https://doi.org/10.1134/S0031918X13010080 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1134/S0031918X13010080 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Mirzoev A. South Ural State University, pr. Lenina 76, 454080, Chelyabinsk, Russia aut NATIONALLICENCE 700 1- Yalalov M. South Ural State University, pr. Lenina 76, 454080, Chelyabinsk, Russia aut NATIONALLICENCE 700 1- Mirzaev D. South Ural State University, pr. Lenina 76, 454080, Chelyabinsk, Russia aut NATIONALLICENCE 700 1- Okishev K. South Ural State University, pr. Lenina 76, 454080, Chelyabinsk, Russia aut NATIONALLICENCE 773 0- The Physics of Metals and Metallography SP MAIK Nauka/Interperiodica 114/1(2013-01-01), 1-7 0031-918X 114:1<1 2013 114 11508 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer