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arxiv: 1612.00398 · v1 · pith:6GVNVDACnew · submitted 2016-12-01 · ⚛️ physics.comp-ph · cond-mat.mtrl-sci

The Polar Nano Regions rightleftharpoons Relaxor Transition in Pb_(1-X)(Sc_(1/2)Nb_(1/2))O_(3-X); X = bulk concentration of nearest neighbor [Pb-O] divacancies

classification ⚛️ physics.comp-ph cond-mat.mtrl-sci
keywords chemicalpb-ophasediagramsorderregionsadditionalanalogy
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In previous work, molecular dynamics simulations based on a first-principles-derived effective Hamiltonian for $Pb_{1-X}(Sc_{1/2}Nb_{1/2})O_{3-X}$~ (PSN), with nearest-neighbor Pb-O divacancy pairs, was used to calculate $X_{\rm [Pb-O]}$~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.

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