Molecular Dynamics Study of Dielectric Response in a Relaxor Ferroelectric

Abstract

We use atomistic molecular dynamics simulations to study relaxor behavior in the 0.75 PbMg(1/3)Nb(2/3)O(3)-0.25 PbTiO(3) material. Even for a fairly small simulation size of 1000 atoms, the system exhibits frequency dispersion and deviation from the Curie-Weiss law typical of relaxor materials. Analysis of the time autocorrelation functions for individual atoms allows us to identify the Nb atoms with a high concentration of neighboring Ti atoms as the nucleation sites for the relaxor behavior. This is due to t…