Coupled displacive and order-disorder dynamics in LiNbO3 by molecular-dynamics simulation

被引：41
作者：
Phillpot, SR
Gopalan, V
机构：
[1] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA
[2] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA
来源：
APPLIED PHYSICS LETTERS | 2004年 / 84卷 / 11期
关键词：
D O I：
10.1063/1.1669063
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
We demonstrate that molecular-dynamics simulations can reproduce the ferroelectric behavior of LiNbO3 and the ferroelectric-paraelectric phase transition. We find that this phase transition is a two-stage process involving a displacive transition in the Nb-O cages at a temperature below the Curie temperature and an order-disorder transition in the Li-O planes at the Curie temperature itself. (C) 2004 American Institute of Physics.
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页码：1916 / 1918
页数：3
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