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Abstract In previous work, molecular dynamics simulations based on a first-principles-derived effective Hamiltonian for Pb1-X(Sc1/2Nb1/2)O3-X (PSN), with nearest-neighbor Pb-O divacancy pairs, was used to calculate X[Pb-O] vs. T, phase diagrams… Click to show full abstract
Abstract In previous work, molecular dynamics simulations based on a first-principles-derived effective Hamiltonian for Pb1-X(Sc1/2Nb1/2)O3-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.
Journal Title: Ferroelectrics
Year Published: 2018
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