Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Sr-induced dipole scatter in BST: Insights from MD simulations using a
  transferable bond valence-based interatomic potential   In order to design next-generation ferroelectrics, a microscopic
understanding of their macroscopic properties is critical. One means to
achieving 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 (BVMD)
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 Ba$_x$Sr$_{1-x}$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 BVMD 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, 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.

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The categories of this paper are: acc-phys
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The categories of this paper are: dg-ga
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The categories of this paper are: patt-sol
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The categories of this paper are: astro-ph
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The categories of this paper are: quant-ph
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The categories of this paper are: alg-geom
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The categories of this paper are: atom-ph
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The categories of this paper are: funct-an
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The categories of this paper are: nucl-th
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The categories of this paper are: cs
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The categories of this paper are: nucl-ex
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The categories of this paper are: hep-ex
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The categories of this paper are: hep-ph
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The categories of this paper are: gr-qc
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The categories of this paper are: math-ph
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The categories of this paper are: nlin