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

Mark J. Noordhoek; Victor Krayzman; Aleksandr V. Chernatynskiy; Simon R. Phillpot; Igor Levin

doi:10.1063/1.4813273

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

Mark J. Noordhoek
, Victor Krayzman
, Aleksandr V. Chernatynskiy
, Simon R. Phillpot
, Igor Levin

Physics

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

Abstract

Atomistic structures of Ba _1-x Sr _x TiO ₃ (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.

Original language	American English
Journal	Applied Physics Letters
Volume	103
DOIs	https://doi.org/10.1063/1.4813273
State	Published - Jul 1 2013

Keywords

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

Disciplines

Physics

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https://doi.org/10.1063/1.4813273

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

abstract = " Atomistic structures of Ba 1-x Sr x TiO 3 (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.",

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

author = "Noordhoek, \{Mark J.\} and Victor Krayzman and Chernatynskiy, \{Aleksandr V.\} and Phillpot, \{Simon R.\} and Igor Levin",

year = "2013",

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doi = "10.1063/1.4813273",

language = "American English",

volume = "103",

journal = "Applied Physics Letters",

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TY - JOUR

T1 - Atomistic Structure of (Ba,Sr)TiO₃: Comparing Molecular-Dynamics Simulations with Structural Measurements

AU - Noordhoek, Mark J.

AU - Krayzman, Victor

AU - Chernatynskiy, Aleksandr V.

AU - Phillpot, Simon R.

AU - Levin, Igor

PY - 2013/7/1

Y1 - 2013/7/1

N2 - Atomistic structures of Ba 1-x Sr x TiO 3 (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.

AB - Atomistic structures of Ba 1-x Sr x TiO 3 (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.

KW - Atomic displacement

KW - Atomistic structure

KW - Barium strontium titanate

KW - Experimental studies

KW - Molecular dynamics simulations

KW - Monte Carlo methods

KW - Possible mechanisms

KW - Reverse monte carlo refinements

KW - Structural data

KW - Structural measurements

UR - https://scholarsmine.mst.edu/phys_facwork/582

UR - https://doi.org/10.1063/1.4813273

U2 - 10.1063/1.4813273

DO - 10.1063/1.4813273

M3 - Article

VL - 103

JO - Applied Physics Letters

JF - Applied Physics Letters

ER -

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

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