Full-profile fitting of powder diffraction patterns: least-squares minimisation of Σ_i w_i (y_i^obs – y_i^calc)². Extracts lattice parameters, atomic positions, thermal displacements, and phase fractions — dominant technique for…
Full-profile fitting of powder diffraction patterns: least-squares minimisation of Σ_i w_i (y_i^obs – y_i^calc)². Extracts lattice parameters, atomic positions, thermal displacements, and phase fractions — dominant technique for…