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Theoretical prediction of morphotropic compositions in Na1/2Bi1/2TiO3-based solid solutions from transition pressures

Gröting, Melanie and Albe, Karsten (2014):
Theoretical prediction of morphotropic compositions in Na1/2Bi1/2TiO3-based solid solutions from transition pressures.
In: Physical Review B, pp. 054105(1-9), 89, (5), ISSN 1098-0121, [Online-Edition: http://dx.doi.org/10.1103/PhysRevB.89.054105],
[Article]

Abstract

In this article we present a method based on ab initio calculations to predict compositions at morphotropic phase boundaries in lead-free perovskite solid solutions. This method utilizes the concept of flat free energy surfaces and involves the monitoring of pressure-induced phase transitions as a function of composition. As model systems, solid solutions of Na1/2Bi1/2TiO3 with the alkali substituted Li1/2Bi1/2TiO3 and K1/2Bi1/2TiO3 and the alkaline earth substituted CaTiO3 and BaTi03 are chosen. The morphotropic compositions are identified by determining the composition at which the phase transition pressure equals zero. In addition, we discuss the different effects of hydrostatic pressure (compression and tension) and chemical substitution on the antiphase tilts about the [111] axis (a-a-a-) present in pure Na1/2Bi1/2TiO3 and how they develop in the two solid solutions Na1/2Bi1/2TiO3 – CaTiO3 and Na1/2Bi1/2TiO3 – BaTiO3. Finally, we discuss the advantages and shortcomings of this simple computational approach.

Item Type: Article
Erschienen: 2014
Creators: Gröting, Melanie and Albe, Karsten
Title: Theoretical prediction of morphotropic compositions in Na1/2Bi1/2TiO3-based solid solutions from transition pressures
Language: English
Abstract:

In this article we present a method based on ab initio calculations to predict compositions at morphotropic phase boundaries in lead-free perovskite solid solutions. This method utilizes the concept of flat free energy surfaces and involves the monitoring of pressure-induced phase transitions as a function of composition. As model systems, solid solutions of Na1/2Bi1/2TiO3 with the alkali substituted Li1/2Bi1/2TiO3 and K1/2Bi1/2TiO3 and the alkaline earth substituted CaTiO3 and BaTi03 are chosen. The morphotropic compositions are identified by determining the composition at which the phase transition pressure equals zero. In addition, we discuss the different effects of hydrostatic pressure (compression and tension) and chemical substitution on the antiphase tilts about the [111] axis (a-a-a-) present in pure Na1/2Bi1/2TiO3 and how they develop in the two solid solutions Na1/2Bi1/2TiO3 – CaTiO3 and Na1/2Bi1/2TiO3 – BaTiO3. Finally, we discuss the advantages and shortcomings of this simple computational approach.

Journal or Publication Title: Physical Review B
Volume: 89
Number: 5
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C1: Quantum mechanical computer simulations for electron and defect structure of oxides
11 Department of Materials and Earth Sciences > Material Science
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
11 Department of Materials and Earth Sciences
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 25 Feb 2014 14:01
Official URL: http://dx.doi.org/10.1103/PhysRevB.89.054105
Additional Information:

SFB 595 C1

Identification Number: doi:10.1103/PhysRevB.89.054105
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