Subtle Details in Crystal Structure of SHS Products by DFT Calculations

Autor:	V. I. Ponomarev, S. V. Konovalikhin, D. Yu. Kovalev, S. A. Guda, I. I. Chuev
Rok vydání:	2021
Předmět:	010302 applied physics Crystallography Materials science Process Chemistry and Technology 0103 physical sciences General Materials Science Crystal structure Total energy 01 natural sciences 010406 physical chemistry 0104 chemical sciences
Zdroj:	International Journal of Self-Propagating High-Temperature Synthesis. 30:15-21
ISSN:	1934-788X 1061-3862
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::eba463ea54f603ddf1df37be612312f8 https://doi.org/10.3103/s1061386221010052 Zobrazit plný text záznamu Full text from SpringerLink