Molecular Dynamics Study of Dielectric Response in a Relaxor Ferroelectric

Ilya Grinberg; Young Han Shin; Andrew M. Rappe

doi:10.1103/physrevlett.103.197601

Molecular Dynamics Study of Dielectric Response in a Relaxor Ferroelectric

Ilya Grinberg, Young Han Shin, Andrew M. Rappe

University of Pennsylvania

Research output: Contribution to journal › Article › peer-review

62 Scopus citations

Abstract

We use atomistic molecular dynamics simulations to study relaxor behavior in the 0.75PbMg1/3Nb2/3O3-0.25PbTiO3 material. Even for a fairly small simulation size of 1000 atoms, the system exhibits frequency dispersion and deviation from the Curie-Weiss law typical of relaxor materials. Analysis of the time autocorrelation functions for individual atoms allows us to identify the Nb atoms with a high concentration of neighboring Ti atoms as the nucleation sites for the relaxor behavior. This is due to the higher coupling between the cation displacements induced by the presence of overbonded oxygen atoms.

Original language	English
Article number	197601
Journal	Physical Review Letters
Volume	103
Issue number	19
DOIs	https://doi.org/10.1103/physrevlett.103.197601
State	Published - 6 Nov 2009
Externally published	Yes

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AB - We use atomistic molecular dynamics simulations to study relaxor behavior in the 0.75PbMg1/3Nb2/3O3-0.25PbTiO3 material. Even for a fairly small simulation size of 1000 atoms, the system exhibits frequency dispersion and deviation from the Curie-Weiss law typical of relaxor materials. Analysis of the time autocorrelation functions for individual atoms allows us to identify the Nb atoms with a high concentration of neighboring Ti atoms as the nucleation sites for the relaxor behavior. This is due to the higher coupling between the cation displacements induced by the presence of overbonded oxygen atoms.

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Molecular Dynamics Study of Dielectric Response in a Relaxor Ferroelectric

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