naa a22 4500 510815022 CHVBK 20180411083502.0 cr unu---uuuuu 180411e20130301xx s 000 0 eng 10.1134/S0031918X13030046 doi (NATIONALLICENCE)springer-10.1134/S0031918X13030046 First-principles investigations of interatomic interactions in Ni3Al alloyed by interstitial and substitutional impurities [Elektronische Daten] [V. Bogdanov, V. Popov, V. Portnoi, A. Ruban] First-principles calculations of the total energy of interstitial and substitutional solid solutions in intermetallic compound Ni3Al were performed based on methods using Vienna ab-initio simulation package (VASP). The results of the calculations for interstitial solutions of carbon in Ni3Al confirmed the priority role of chemical interactions over deformational ones for the nearest neighbors. We attempted to use first-principles methods of calculation of the deformation interaction and continuum approaching in the theory of solutions to calculate coefficients of the concentration changes of the lattice spacing. Comparison of the calculation results with experimental data of substitutional impurities in Ni3Al has shown that the proposed method can aid in the study of the distribution of impurity atoms on the sublattices of the ordered phases, intermetallic compounds. We have proposed a method of calculating the partial molar volume of impurity in interstitial solid solutions. Pleiades Publishing, Ltd., 2013 interstitial and substitutional solid solutions nationallicence effective interactions nationallicence Bogdanov V. Chair of Physics, Vologda State Technical University, ul. Lenina 15, 16000, Vologda, Russia aut Popov V. Chair of Physics, Vologda State Technical University, ul. Lenina 15, 16000, Vologda, Russia aut Portnoi V. Faculty of Chemistry, Lomonosov Moscow State University, Moscow, Russia aut Ruban A. Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44, Stockholm, Sweden aut The Physics of Metals and Metallography SP MAIK Nauka/Interperiodica 114/3(2013-03-01), 191-196 0031-918X 114:3<191 2013 114 11508 https://doi.org/10.1134/S0031918X13030046 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1134/S0031918X13030046 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bogdanov V. Chair of Physics, Vologda State Technical University, ul. Lenina 15, 16000, Vologda, Russia aut NATIONALLICENCE 700 1- Popov V. Chair of Physics, Vologda State Technical University, ul. Lenina 15, 16000, Vologda, Russia aut NATIONALLICENCE 700 1- Portnoi V. Faculty of Chemistry, Lomonosov Moscow State University, Moscow, Russia aut NATIONALLICENCE 700 1- Ruban A. Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44, Stockholm, Sweden aut NATIONALLICENCE 773 0- The Physics of Metals and Metallography SP MAIK Nauka/Interperiodica 114/3(2013-03-01), 191-196 0031-918X 114:3<191 2013 114 11508 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer