The PNR to relaxor transition in PSN with nearest neighbor Pb-O divacancies

Abstract

In previous work, molecular dynamics simulations based on a first-principles-derived effective Hamiltonian for Pb_1-X(Sc_1/2Nb_1/2)O_3-X (PSN), with nearest-neighbor Pb-O divacancy pairs, was used to calculate X_[Pb-O] vs. T, phase diagrams for PSN with: ideal rock-salt type chemical order; nanoscale chemical short-range order; and random chemical disorder. Here, we show that the phase diagrams should include additional regions in which a glassy relaxor-phase (or state) is predicted. With respect to phase diagram topology, these results strongly support the analogy between relaxors and magnetic spin-glass-systems.

KEYWORDS:

• Relaxor ferroelectrics
• simulation
• PSN