Subtle Details in Crystal Structure of SHS Products by DFT Calculations

S. V. Konovalikhin^a^,*, I. I. Chuev^a, D. Yu. Kovalev^a^,**, S. A. Guda^b, and V. I. Ponomarev^a

^a Merzhanov Institute of Structural Macrokinetics and Materials Science, Russian Academy of Sciences, Chernogolovka, 142432 Russia

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

Correspondence to: *e-mail: ksv17@ism.ac.ru
Correspondence to: **e-mail: kovalev@ism.ac.ru

Received 30 June, 2020

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.

Keywords: SHS products, ab initio DFT calculations, XRD analysis, crystallographic modeling

DOI: 10.3103/S1061386221010052