Molecular dynamics simulations were performed on a first-principles-based effective Hamiltonians for chemically short-range ordered Pb(Sc1/2Nb1/2) O3 with nearest neighbor [Pb─O] divacancy pairs. The divacancy-concentration (X[Pb-O]) vs. temperature phase diagram was calculated, and it is topologically equivalent to the hydrostatic pressure (P) vs. temperature diagram: a ferroelectric ground-state phase at low X[Pb - O] (P); that transforms to a relaxor paraelectric phase at moderate X[Pb - O] (P); followed by a crossover to a normal paraelectric phase at high X[Pb - O](P).
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Document Type: Research Article
Ceramics Division, Materials Science and Engineering Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, USA
J. Nehru Theoretical Sciences Unit, JNCASR, Jakkur, Bangalore, India
Publication date: 01 January 2008
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