2024
DOI: 10.1021/acs.nanolett.4c01430
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Atomistic Insights into Nucleation of Ferroelastic Domains in PbTiO3

Haowen Sun,
Jian Song,
Mingyu Gong
et al.

Abstract: Understanding the nucleation mechanism of domains is essential for domain engineering of perovskite ferroelectric materials. We proposed and examined atomistic details for nucleating ferroelastic (FS) domains by integrating topological analysis and first-principles calculations. FS domains are crystallographically treated as deformation twins. The conventional shear-shuffle nucleation mechanism under simple shear deformation is ruled out because the 1-layer elementary twinning disconnection (TD) cannot nucleat… Show more

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