Atomistic Structure of (Ba,Sr)TiO₃: Comparing Molecular-Dynamics Simulations with Structural Measurements

Author

Mark J. Noordhoek
Victor Krayzman
Aleksandr V. Chernatynskiy, Missouri University of Science and TechnologyFollow
Simon R. Phillpot
Igor Levin

Abstract

Atomistic structures of Ba_1-xSr_xTiO₃ (x ≤ 0.5) determined by molecular-dynamics simulations are compared with five types of experimental structural data and with the results of multiple-technique Reverse Monte Carlo refinements. The simulations and experimental studies agree on many fundamental aspects of the local atomic displacements; in some cases, this agreement is quantitative, in others only semi-quantitative. Key local-structure characteristics of the solid solutions are identified along with a possible mechanism of dielectric relaxation.

Recommended Citation

M. J. Noordhoek et al., "Atomistic Structure of (Ba,Sr)TiO₃: Comparing Molecular-Dynamics Simulations with Structural Measurements," Applied Physics Letters, vol. 103, no. 2, American Institute of Physics (AIP) Publishing, Jul 2013.

The definitive version is available at https://doi.org/10.1063/1.4813273

Department(s)

Physics

Keywords and Phrases

Atomic displacement; Atomistic structure; Experimental studies; Molecular dynamics simulations; Possible mechanisms; Reverse monte carlo refinements; Structural data; Structural measurements; Barium strontium titanate; Monte Carlo methods

International Standard Serial Number (ISSN)

0003-6951

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2013 American Institute of Physics (AIP) Publishing, All rights reserved.

Publication Date

01 Jul 2013