Assessing Rietveld refinement results on silicon carbide nanoparticles produced by magnesiothermal treatment

Abstract Collection and evaluation of X-ray diffraction (XRD) data are essential not purely for phase and structural investigation, but more importantly for all intends and purposes of comprehensive materials characterizations. Incorrect XRD analysis result will lead to misinterpretation of the phase and structural characteristics. The worst part is that instigates inappropriate interpretation of other phase-dependent or structural-dependent properties, e.g. electric, magnetic, or thermodynamic properties. Consequently, accurate phase identification and crystal structure quantification from XRD data is inevitable prior to further materials characterizations, most significantly for nanomaterials. In this present study, we reported the complete XRD qualitative and quantitative analyses of silicon carbide (SiC) nanoparticles. The phase identification was run using X’Pert High Score Plus (HSP) software. Furthermore, the crystal structure computation was executed by means of different Rietveld-based computer programs, i.e. HSP, MAUD (Material Analysis using Diffraction), GSAS (General Structure Analysis System) and Rietica. Our research revealed that the synthesized silicon carbide preserved a cubic crystal structure. MAUD and GSAS could predict the equivalent particle size which was close to that of captured by transmission electron microscopy (TEM). In addition, MAUD produced the most accurate value of the particle size. In this case, Rietica and MAUD extracted similar lattice parameter of the silicon carbide. At last but not least, the electron density mapping also presented to confirm the cubic crystal structure formation of the silicon carbide nanoparticles.