biostudies-literatureUnknown15(1)Esmaeili SThe study investigated the effects of Sr-doping on BaTiO₃ regarding the mean square displacement, diffusion coefficient, polarization-strain response, dielectric constant, and dielectric loss. Initially, increasing strontium doping up to 6% enhanced the mean square displacement (from 0.211 to 0.218 Ų) and the diffusion coefficient (from 0.361 to 0.380 nm²/ns) due to improved atomic mobility and lattice dynamics. However, further doping to 8% caused a decrease in both the mean square displacement and the diffusion coefficient, due to structural disorder and defects that impeded atomic movement. Similarly, the piezoelectric coefficient increased from 273.07 pC/N to 321.15 pC/N with 6% doping but declined to 308.65 pC/N at 8%. This indicated enhanced polarization at modScientific reports8404https://www.ebi.ac.uk/biostudies/studies/S-EPMC11897199biostudies-literatureSr-doping effects on piezoelectric and dielectric properties of lead-free barium titanate via molecular dynamics approach.PMC11897199Saber-Samandari SEhsani MHToghraie DEsmaeili SfalseSr-doping effects on piezoelectric and dielectric properties of lead-free barium titanate via molecular dynamics approach.The study investigated the effects of Sr-doping on BaTiO₃ regarding the mean square displacement, diffusion coefficient, polarization-strain response, dielectric constant, and dielectric loss. Initially, increasing strontium doping up to 6% enhanced the mean square displacement (from 0.211 to 0.218 Ų) and the diffusion coefficient (from 0.361 to 0.380 nm²/ns) due to improved atomic mobility and lattice dynamics. However, further doping to 8% caused a decrease in both the mean square displacement and the diffusion coefficient, due to structural disorder and defects that impeded atomic movement. Similarly, the piezoelectric coefficient increased from 273.07 pC/N to 321.15 pC/N with 6% doping but declined to 308.65 pC/N at 8%. This indicated enhanced polarization at mod2025-01-01T00:00:00Z2025 Mar2025-04-03T23:57:27.224Z2025-04-03T23:57:27.224ZS-EPMC118971994006957710.1038/s41598-025-92959-w