Impact of Chemical Clustering on the Structural, Topological, and Functional Properties of Ba(Zr_xTi_{1-x})O_3: An Atomistic Simulation Study

This study employs molecular dynamics simulations to investigate the effects of local chemical clustering on the structural and functional properties of Ba(Zr_xTi_{1-x})O_3 (BZT), a leading lead-free candidate for high-performance electronic components. The research examines both ferroelectric (x = 0.2) and relaxor (x = 0.4) regimes, demonstrating how chemical inhomogeneity influences the tunable ferroelectric-to-relaxor transition. The work provides atomistic insights into material behavior relevant to materials science and functional oxide development.