Three-Dimensional Atomic-Scale Structural Transformation in a SrTiO3 Grain Boundary

Xiaoyue Gao; Jiake Wei; Bo Han; Junpin Luo; Ruilin Mao; Xiaowen Zhang; Xiaomei Li; Ryo Ishikawa; Bin Feng; Naoya Shibata; Yuichi Ikuhara; Peng Gao

arXiv · 2605.25410

Three-Dimensional Atomic-Scale Structural Transformation in a SrTiO3 Grain Boundary

Xiaoyue Gao·Jiake Wei·Bo Han·Junpin Luo·Ruilin Mao·Xiaowen Zhang·Xiaomei Li·Ryo Ishikawa·Bin Feng·Naoya Shibata·Yuichi Ikuhara·Peng Gao

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Abstract

Grain boundaries (GBs) in complex oxides play critical roles in governing their functional properties, which are intrinsically linked to their three-dimensional (3D) atomic configurations and local chemical environments that can deviate markedly from those of the bulk. However, the 3D atomic structures of GBs remain poorly understood due to the projection limitations of conventional (S)TEM. Here, using multislice electron ptychography, we resolve the 3D atomic structure of a {\Sigma}13(510)/[001] tilt GB in SrTiO3 with simultaneous visualization of both cation and oxygen columns. Depth-resolved reconstruction reveals pronounced structural inhomogeneity along the GB, uncovering a transition from the canonical symmetric configuration (STR1) to an asymmetric configuration (STR2) that is hidden in conventional projection imaging. Quantitative analysis of atomic-column intensities demonstrates that these two GB configurations possess distinct local chemical and vacancy distributions. By further mapping the atomic displacement fields, we reveal that the transformation between STR1 and STR2 proceeds via local atomic shuffling at the GB core and collective shear displacement in the adjoining grains, mediated by the step and dislocation character of the junction, respectively. Moreover, analysis of oxygen octahedral rotations reveals a strong dependence on the local atomic structure with pronounced asymmetry around the STR2 region. These findings establish a direct link among the 3D atomic structure, local chemical composition, and lattice order parameters at the GB, underscoring the critical importance of depth-resolved characterization in understanding and engineering GB-mediated functionalities in complex oxides.

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Xiaoyue Gao, Jiake Wei, Bo Han, Junpin Luo, Ruilin Mao, Xiaowen Zhang, Xiaomei Li, Ryo Ishikawa, Bin Feng, Naoya Shibata, Yuichi Ikuhara, Peng Gao. 2026-05-25. Three-Dimensional Atomic-Scale Structural Transformation in a SrTiO3 Grain Boundary. https://arxiv.org/abs/2605.25410

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