THE EFFECT OF NEAREST NEIGHBOR [Pb─O] DIVACANCY PAIRS ON THE FERROELECTRIC-RELAXOR TRANSITION IN NANO-ORDERED Pb(Sc1/2Nb1/2)O3

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Abstract:

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).

Keywords: PSN; lead vacancies; oxygen vacancies; phase transitions; random fields; relaxor ferroelectric

Document Type: Research Article

DOI: http://dx.doi.org/10.1080/10584580802451439

Affiliations: 1: Ceramics Division, Materials Science and Engineering Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, USA 2: J. Nehru Theoretical Sciences Unit, JNCASR, Jakkur, Bangalore, India

Publication date: January 1, 2008

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