Density Functional Calculations for Disordered Boron Carbide Crystals
- Authors: Konovalikhin S.V.1, Kovalev D.Y.1, Guda S.A.2
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Affiliations:
- Institute of Structural Macrokinetics and Materials Science, Russian Academy of Sciences
- Southern Federal University
- Issue: Vol 92, No 11 (2018)
- Pages: 2341-2344
- Section: Short Communications
- URL: https://journals.rcsi.science/0036-0244/article/view/170226
- DOI: https://doi.org/10.1134/S0036024418110183
- ID: 170226
Cite item
Abstract
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.
About the authors
S. V. Konovalikhin
Institute of Structural Macrokinetics and Materials Science, Russian Academy of Sciences
Author for correspondence.
Email: ksv17@ism.ac.ru
Russian Federation, Chernogolovka, Moscow oblast, 142432
D. Yu. Kovalev
Institute of Structural Macrokinetics and Materials Science, Russian Academy of Sciences
Email: gudasergey@gmail.com
Russian Federation, Chernogolovka, Moscow oblast, 142432
S. A. Guda
Southern Federal University
Author for correspondence.
Email: gudasergey@gmail.com
Russian Federation, Rostov-on-Don, 344006