Отправить статью по E-mail Prediction of new A3+B3+C2+O4 compounds
- Авторы: Kiseleva N.N.1, Stolyarenko A.V.1, Ryazanov V.V.2, Sen’ko O.V.2, Dokukin A.A.2
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Учреждения:
- Baikov Institute of Metallurgy and Materials Science
- Federal Research Center “Informatics and Management,”
- Выпуск: Том 62, № 8 (2017)
- Страницы: 1058-1066
- Раздел: Theoretical Inorganic Chemistry
- URL: https://journals.rcsi.science/0036-0236/article/view/167924
- DOI: https://doi.org/10.1134/S0036023617080113
- ID: 167924
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Аннотация
Hitherto unprepared ABCO4 compounds (where A and B stand for tervalent metals (rA ≥ rB) and C stands for a divalent metal) are predicted. Criteria are found to predict the possibility for these compounds to crystallize in some type of structure (K2NiF4, CaFe2O4, YbFe2O4, or spinel) at room temperature and atmospheric pressure. The prediction is based only on the properties of elements and simple oxides. A special software system for computer-aided analysis of information is used for calculations involving pattern recognition based on use case.
Об авторах
N. Kiseleva
Baikov Institute of Metallurgy and Materials Science
Автор, ответственный за переписку.
Email: kis@imet.ac.ru
Россия, Moscow, 119334
A. Stolyarenko
Baikov Institute of Metallurgy and Materials Science
Email: kis@imet.ac.ru
Россия, Moscow, 119334
V. Ryazanov
Federal Research Center “Informatics and Management,”
Email: kis@imet.ac.ru
Россия, Moscow, 119333
O. Sen’ko
Federal Research Center “Informatics and Management,”
Email: kis@imet.ac.ru
Россия, Moscow, 119333
A. Dokukin
Federal Research Center “Informatics and Management,”
Email: kis@imet.ac.ru
Россия, Moscow, 119333
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