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Subtle Details in Crystal Structure of SHS Products by DFT Calculations

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Abstract

Total energy ab-initio calculations for some SHS products were performed by DFT method using VASP program package. The results of calculations along with XRD results and crystallographic modeling were used to explain specific features of the composition/structure of selected SHS products.

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Authors and Affiliations

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

    S. V. Konovalikhin, I. I. Chuev, D. Yu. Kovalev & V. I. Ponomarev

  2. International Research Institute for Smart Materials, Southern Federal University, 344090, Rostov-on-Don, Russia

    S. A. Guda

Authors
  1. S. V. Konovalikhin
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  2. I. I. Chuev
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  3. D. Yu. Kovalev
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  4. S. A. Guda
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  5. V. I. Ponomarev
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Correspondence to S. V. Konovalikhin or D. Yu. Kovalev.

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Translated by Yu. Scheck

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Konovalikhin, S.V., Chuev, I.I., Kovalev, D.Y. et al. Subtle Details in Crystal Structure of SHS Products by DFT Calculations. Int. J Self-Propag. High-Temp. Synth. 30, 15–21 (2021). https://doi.org/10.3103/S1061386221010052

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