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Modified Scherrer equation to calculate crystal size by XRD with high accuracy, examples Fe2O3, TiO2 and V2O5

Sohrab NasiriFaculty of Mechanical Engineering and Design, Kaunas University of Technology, Studentu Street 56, Kaunas, LT 51373, LithuaniaMarzieh RabieiFaculty of Mechanical Engineering and Design, Kaunas University of Technology, Studentu Street 56, Kaunas, LT 51373, LithuaniaArvydas PalevičiusFaculty of Mechanical Engineering and Design, Kaunas University of Technology, Studentu Street 56, Kaunas, LT 51373, LithuaniaGiedrius JanušasFaculty of Mechanical Engineering and Design, Kaunas University of Technology, Studentu Street 56, Kaunas, LT 51373, LithuaniaAndrius VilkauskasFaculty of Mechanical Engineering and Design, Kaunas University of Technology, Studentu Street 56, Kaunas, LT 51373, LithuaniaN. VenkatramaiahDepartment of Chemistry, Faculty of Engineering and Technology, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu 603203, IndiaAhmad MonshiDepartment of Materials Engineering, Isfahan University of Technology, Isfahan, 84154, Iran

2023en

ABI

Annotatsiya

A key parameter in the analysis of compounds and the study of their physical, chemical, and mechanical properties is the knowledge of the crystal size. There are two common techniques for determining this size: transmission electron microscopy (TEM) and Brunauer-Emmett-Teller theory (BET). These methods are time-consuming and expensive; thus, the calculation of this size by X-ray diffraction (XRD) is proposed. There are several methods for calculating the crystal size by X-ray diffraction, but not all peaks were considered and the errors were very large. In this study, the Modified Scherrer method is practically explained, and three important rules for obtaining crystal size values with high accuracy are introduced and applied. For better understanding, this study explains the Modified Scherrer method for iron oxide (Fe2O3), titanium oxide (TiO2) and vanadium oxide (V2O5) powders as examples. Crystal size values were calculated using the modified Scherrer method for Fe2O3, TiO2, and V2O5 as 30.94, 16.57, and 24.30 nm, respectively. Furthermore, the extracted crystal size values of ∼ 31, 18 and 30 nm for Fe2O3, TiO2, and V2O5 were tandemly recorded by TEM. Moreover, the crystal size values for Fe2O3, TiO2, and V2O5 were calculated to 32.96, 15.87 and 16.66 nm by BET tandemly. The results show that the Modified Scherrer method has high accuracy and agreement with the analyses of TEM and BET. Thus, this method is proposed for calculating each crystalline compound as it has high accuracy and XRD analysis is available and cheaper.

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DOI: 10.1016/j.nwnano.2023.100015

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