Atomistic Structure of (Ba,Sr)TiO3: Comparing Molecular-Dynamics Simulations with Structural Measurements
Atomistic structures of Ba1-xSrxTiO3 (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.
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 Publishing (AIP), Jul 2013.
The definitive version is available at https://doi.org/10.1063/1.4813273
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)
Article - Journal
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