Abstract

The elastic and structural behavior of PrBaFe2O5+δ (PBFO) double-layered perovskite was investigated using density functional theory (DFT). The findings were compared with Rietveld refinement analysis of X-ray diffraction patterns, as well as the apparent elastic modulus and Poisson's ratio obtained from cyclic compression tests of densified samples. DFT analysis of elastic properties was carried out for different oxygen vacancy concentrations (δ); the structural parameters, Poisson ratio, elastic coefficients, anisotropy, elastic, bulk, and shear moduli were computed. Simulations revealed that PBFO possesses a quasi-isotropic crystal structure for all values of δ, consistent with XRD data refined by the Rietveld method. Results exhibit a mix of tetragonal/cubic structures for the material. Linear elastic behavior was observed for PBFO during cyclic compression testing, with a lower elastic modulus resulting from the presence of porosity in the sintered samples. © 2025 Elsevier Ltd and Techna Group S.r.l. All rights are reserved, including those for text and data mining, AI training, and similar technologies.