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• W2947337657 abstract "In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieve an atomistic description of ferroelectric and dielectric phenomena is classical molecular dynamics simulations. Previously, we have shown that interatomic potentials based on the bond valence molecular dynamics method can be used to study structural phase transitions, ferroelectric domain nucleation, and domain wall migration in several perovskite oxides and fixed-composition binary and ternary alloys. Most modern devices, however, use variable-composition perovskite oxide alloys such as ${mathrm{Ba}}_{x}{mathrm{Sr}}_{1ensuremath{-}x}{mathrm{TiO}}_{3}$ (BST). In this paper, we extend our bond valence approach to BST solid solutions and, in so doing, show that the potential parameters for each element are transferable between materials with different $x$. Using this potential, we perform bond valence molecular dynamics simulations investigating the temperature and composition dependence of the lattice constants, Ti displacements, and ferroelectric polarization of BST and find that our predictions match experiments and first-principles theory. Additionally, based on a detailed analysis of local dipole distributions in rhombohedral BST, we demonstrate that substitution of Sr for Ba scrambles dipoles, reduces global polarization, and enhances the order-disorder character of the ferroelectric-paraelectric phase transition." @default.
• W2947337657 created "2019-06-07" @default.
• W2947337657 creator A5032641938 @default.
• W2947337657 creator A5059503004 @default.
• W2947337657 creator A5067434756 @default.
• W2947337657 date "2019-11-27" @default.
• W2947337657 modified "2023-09-24" @default.
• W2947337657 title "Sr-induced dipole scatter in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:msub><mml:mi>Ba</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mi>Sr</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>TiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> : Insights from a transferable-bond valence-based interatomic potential" @default.
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• W2947337657 doi "https://doi.org/10.1103/physrevb.100.174109" @default.
• W2947337657 hasPublicationYear "2019" @default.
• W2947337657 type Work @default.
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