Effect of nearest neighbor Pb-O divacancy pairs on the ferroelectric-relaxor transition in Pb(Sc1/2Nb1/2)O-3

Burton  BP; Cockayne  E; Tinte  SWaghmare  UV

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Effect of nearest neighbor Pb-O divacancy pairs on the ferroelectric-relaxor transition in Pb(Sc1/2Nb1/2)O-3

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Molecular dynamics simulations were performed on a first-principles-based effective Hamiltonian for Pb(Sc1/2Nb1/2)O-3 (PSN) with nearest neighbor Pb-O divacancy pairs. Simulations were performed for PSN with ideal chemical order, chemical short-range order, and random chemical disorder. Divacancy concentration vs temperature, XPb-O vs T, phase diagrams were calculated, and they are shown to be topologically equivalent to the previously calculated hydrostatic pressure vs temperature diagram. In PSN with ideal chemical order, the Burns temperature defines an isotherm, which is analogous to the "Griffiths phase" in the magnetic dilution problem.

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《Physical review, B. Condensed matter and materials physics》 |2008年第14期|144114-1-144114-8-0|共8页
作者
Burton BP; Cockayne E; Tinte SWaghmare UV;
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作者单位

NIST, Div Ceram, Mat Sci & Engn Lab, Gaithersburg, MD 20899 USA;

Univ Nacl Litoral, Inst De Desarrollo Technol Ind Quim INTEC, RA-3000 Santa Fe, Argentina;

JNCASR, J Nehru Theoret Sci Unit, Bangalore 560064, Karnataka, India;

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正文语种英语
中图分类固体物理学;
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LEAD SCANDIUM TANTALATE; GRIFFITHS PHASE; BEHAVIOR; PBTIO3; 1ST-PRINCIPLES; SINGULARITY; DEFECTS; SYSTEMS; BATIO3;

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Effect of nearest neighbor Pb-O divacancy pairs on the ferroelectric-relaxor transition in Pb(Sc1/2Nb1/2)O-3

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