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Estimating the Stability of the Structure of MAX Phases of Ti3AlC2 – хBх Composition on the Basis of Quantum-Chemical Calculations

  • STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
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Abstract

Quantum-chemical calculations (QCCs) are performed using the VASP program to determine the possibility of obtaining a MAX phase of Ti3AlC2 – хВх (0.5 ≤ х ≤ 2) composition. It is shown that the isomorphic substitution of C atoms for B atoms destabilizes the system but does not destroy it. Theoretical X-ray patterns are calculated according to the QCC data. Differences between the X-ray patterns of Ti3AlC2 and Ti3AlC2 – хВх (0.5 ≤ х ≤ 2) crystals are revealed, by which the substitution of C atoms for B atoms can be proved.

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Authors and Affiliations

  1. Merzhanov Institute of Structural Macrokinetics and Materials Science, Russian Academy of Sciences, 142432, Chernogolovka, Moscow oblast, Russia

    S. V. Konovalikhin, A. I. Mingazov & D. Yu. Kovalev

  2. Southern Federal University, 344090, Rostov-on-Don, Russia

    S. A. Guda

Authors
  1. S. V. Konovalikhin
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  2. A. I. Mingazov
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  3. S. A. Guda
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  4. D. Yu. Kovalev
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Correspondence to S. V. Konovalikhin.

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Translated by L. Mosina

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Konovalikhin, S.V., Mingazov, A.I., Guda, S.A. et al. Estimating the Stability of the Structure of MAX Phases of Ti3AlC2 – хBх Composition on the Basis of Quantum-Chemical Calculations. Russ. J. Phys. Chem. 93, 1277–1280 (2019). https://doi.org/10.1134/S0036024419070112

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  • DOI: https://doi.org/10.1134/S0036024419070112

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