Data and code from: Bridging experiment and theory of relaxor ferroelectrics with multislice electron ptychography

Introducing structural and/or chemical heterogeneity into otherwise
ordered crystals can dramatically alter material properties. Lead-based
relaxor ferroelectrics, such as 0.68Pb(Mg1/3Nb2/3)O3-0.32PbTiO3, are
prototypical examples. Here, we perform three-dimensional volumetric
characterization using multislice electron ptychography (MEP) and bond
valence molecular dynamics (BVMD) simulations. Real-space comparisons
between the two under varying strain states reveal a coherent
three-dimensional view of the "polar slush." Dipolar
correlations from the atomic to domain scales are shown to be jointly
modulated by strain and chemical configurations, with the best agreement
found in a model accounting for both overall chemical disorder and
residual short-range order. Together, MEP and BVMD demonstrate a framework
for connecting atomic-scale heterogeneity in complex materials through
complementary 3D imaging and predictive modeling.