Phase evolution in the ferroelectric relaxor Ba(Ti1-x,Zrx)O3 from atomistic simulations

Mentzer, C.; Lisenkov, S.; Fthenakis, Z. G.; Ponomareva, I.

doi:10.1103/physrevb.99.064111

Title: Phase evolution in the ferroelectric relaxor $Ba ({Ti}_{1 - x}, {Zr}_{x}) O_{3}$ from atomistic simulations

Journal Article · Mon Feb 25 00:00:00 EST 2019 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.99.064111· OSTI ID:1610821

Mentzer, C. ^[1]; Lisenkov, S. ^[1]; Fthenakis, Z. G. ^[1]; Ponomareva, I. ^[1]

Univ. of South Florida, Tampa, FL (United States)

We develop and/or use a combination of first-principles density functional theory and first-principles-based effective Hamiltonian approaches to investigate phase evolution in Ba(Ti_1–x,Zr_x)O₃ ferroelectric relaxor. Our simulations reveal two competing effects, which are associated with substitution of Ti with Zr and primarily responsible for the unusual phase evolution and the properties of this family of solid solutions. They are the negative chemical pressure that Zr exerts on the BaTiO₃ matrix and the ferroelectric “inactivity” of Zr itself. While the former has a stabilizing effect on ferroelectricity, the latter disrupts the ferroelectric cooperation. These competing effects are responsible for the so-called pinched phase transition, where the three phases of parent BaTiO₃ merge together, and the loss of ferroelectricity at the onset of relaxor behavior. Here, the origin of the controversial diffuse phase transition is attributed to the coexistence of the three ferroelectric phases. In the region of the diffuse phase transition, we detect polar nanoregions, which often exhibit unusual nanopillar geometry.

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Research Organization:: Univ. of South Florida, Tampa, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE

Grant/Contract Number:: SC0005245

OSTI ID:: 1610821

Alternate ID(s):: OSTI ID: 1546146

Journal Information:: Physical Review B, Vol. 99, Issue 6; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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Title: Phase evolution in the ferroelectric relaxor Ba ( Ti 1 - x , Zr x ) O 3 from atomistic simulations

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Title: Phase evolution in the ferroelectric relaxor $Ba ({Ti}_{1 - x}, {Zr}_{x}) O_{3}$ from atomistic simulations