The Effect of Nearest Neighbor [Pb-O] Divacancy Pairs on the Ferroelectric-Relaxor Transition in Nano-Ordered Pb(Sc1/2Nb1/2)O3

被引：0
|
作者：
Burton, B. P. [1 ]
Tinte, Silvia [1 ]
Cockayne, Eric [1 ]
Waghmare, U. V. [2 ]
机构：
[1] NIST, Div Ceram, Mat Sci & Engn Lab, Gaithersburg, MD 20899 USA
[2] JNCASR, J Nehru Theoret Sci Unit, Bangalore 560064, Karnataka, India
来源：
INTEGRATED FERROELECTRICS | 2008年 / 101卷
关键词：
PSN; relaxor ferroelectric; lead vacancies; oxygen vacancies; phase transitions; random fields; TOTAL-ENERGY CALCULATIONS; PHASE-TRANSITIONS; 1ST-PRINCIPLES;
D O I：
10.1080/10584580802451439
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
Molecular dynamics simulations were performed on a first-principles-based effective Hamiltonians for chemically short-range ordered Pb(Sc1/2Nb1/2)O-3 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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页码：37 / 43
页数：7
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