Screw dislocations in complex, low symmetry oxides: core structures, energetics, and impact on crystal growth.

Abstract

Determining the atomic structure and the influence of defects on properties of low symmetry oxides have long been an engineering pursuit. Here, we focus on five thermodynamically reversible monoclinic and orthorhombic polymorphs of dicalcium silicates (Ca2SiO3)-a key cement constituent-as a model system and use atomistic simulations to unravel the interplay… (More)
DOI: 10.1021/am5091808

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