Coupled displacive and order-disorder dynamics in LiNbO 3 by molecular-dynamics simulation

S. R. Phillpot, V. Gopalan

Research output: Contribution to journalArticlepeer-review

35 Scopus citations


The phase transition behavior of LiNbO 3xwas investigated. The molecular dynamics simulations were used to study the ferroelectric-paraelectric phase transition of the compound. It was observed that the phase transition of NiNbO 3 was a two-stage process, which involved a order-disorder transition in the Li-O planes at the Curie temperature and displacive transition in the Nb-O cages at a temperature below Curie temperature. The effect of high-temperature structure on the dynamical response of the transition was also discussed.

Original languageEnglish (US)
Pages (from-to)1916-1918
Number of pages3
JournalApplied Physics Letters
Issue number11
StatePublished - Mar 15 2004

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)


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