Density Functional Calculations for Disordered Boron Carbide Crystals
- Авторы: Konovalikhin S.1, Kovalev D.1, Guda S.2
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Учреждения:
- Institute of Structural Macrokinetics and Materials Science, Russian Academy of Sciences
- Southern Federal University
- Выпуск: Том 92, № 11 (2018)
- Страницы: 2341-2344
- Раздел: Short Communications
- URL: https://journals.rcsi.science/0036-0244/article/view/170226
- DOI: https://doi.org/10.1134/S0036024418110183
- ID: 170226
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Аннотация
Density functional calculations are performed for boron carbide of the same composition but with different locations of the carbon incorporated into the structure. It is shown that such crystals differ in their unit cell parameters. The data hypothesis confirm that the discrepancy between the unit cell parameters of boron carbide of the same composition is due to the different places where carbon atoms are incorporated into the structure.
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S. Konovalikhin
Institute of Structural Macrokinetics and Materials Science, Russian Academy of Sciences
Автор, ответственный за переписку.
Email: ksv17@ism.ac.ru
Россия, Chernogolovka, Moscow oblast, 142432
D. Kovalev
Institute of Structural Macrokinetics and Materials Science, Russian Academy of Sciences
Email: gudasergey@gmail.com
Россия, Chernogolovka, Moscow oblast, 142432
S. Guda
Southern Federal University
Автор, ответственный за переписку.
Email: gudasergey@gmail.com
Россия, Rostov-on-Don, 344006