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First-principles study of structural properties and morphotropic phase boundaries of Ag1-xKxNbO3 solid solutions.
First-principles study of structural properties and morphotropic phase boundaries of Ag1-xKxNbO3 solid solutions.
- Source :
- Ferroelectrics; 2018, Vol. 535 Issue 1, p161-170, 10p
- Publication Year :
- 2018
-
Abstract
- Density functional theory was used to inspect the structural properties and morphotropic phase boundaries (MPBs) of Ag<subscript>1-x</subscript>K<subscript>x</subscript>NbO<subscript>3</subscript> (AKN) solid solutions. Structural properties of pristine AgNbO<subscript>3</subscript> in Pbcm and Pmc2<subscript>1</subscript> phases were firstly investigated. The obtained crystal structures were found to be in good agreement with those from experiments. From the formation energy calculation of AKN solid solutions, the coexistences between Pbcm and Pmc2<subscript>1</subscript> phases and between Bmm2 and Pm phases were found to be in the composition ranges of x<"0.46" and x>"0.46," respectively. Therefore, the MPB separating the antiferroelectric and the ferroelectric phases can be specified at x ≈ "0.46." This theoretical study provides x ≈ "0.46" as a suggestive composition probably useful to acquire superior piezoelectricity for the utilization of AKN with reduced volatility of alkali elements at the A-site. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00150193
- Volume :
- 535
- Issue :
- 1
- Database :
- Complementary Index
- Journal :
- Ferroelectrics
- Publication Type :
- Academic Journal
- Accession number :
- 137230743
- Full Text :
- https://doi.org/10.1080/00150193.2018.1474663