arXiv:2608.19544cond-mat.mtrl-scics.LG2026-08

用隐空间场重建原子图像,揭示钐掺杂铋铁氧体相变机制。

Composition-Driven Phase Evolution in Sm-Doped BiFeO3 via Latent-Field Reconstruction of Atomically Resolved STEM Data

  • 通过潜空间布拉格场重构原子图像,连续映射晶格畸变与结构有序度。
  • 发现低掺杂时铁电畴扩展,中掺杂出现周期加倍的正交相区域,高掺杂时主导为非极性Pnma相。
  • 可同时捕捉应变、旋转和畴结构演化,适合研究多铁材料相变过程。

功能化铁电材料的性能由极化、应变、晶格旋转及结构有序的空间分布决定,这些可通过原子分辨扫描透射电镜(STEM)图像获得。传统定量分析依赖原子列定位并转化为局部结构描述符。本文提出一种基于场的新方法:将原子分辨率图像表示为随空间变化的潜空间布拉格场,其振幅与相位提供晶格有序度、位移、应变、旋转及特定模式残余结构的连续图谱。从潜空间场解码出原始图像。该框架应用于0-20%钐掺杂的BiFeO3系列样品,跨越R3c铁电相与非极性Pnma正交相之间的成分驱动相边界。采用传统原子分辨参数化作为独立验证,结果表明重建的布拉格振幅对应局部原子列强度,场推导的剪切与原子拟合获得的晶胞角畸变一致。联合分析显示:低钐浓度下铁电畴扩展;中等浓度时出现并增长周期加倍的Pnma有序区域;高浓度时形成连通的Pnma主导态。周期加倍区域伴随剪切增强、晶格旋转加剧以及铁电畴结构渐进重组。结果确立了潜空间场重建作为原子定位的物理解释补充,为铁电材料的成分驱动相变提供了统一分析框架。

原文摘要 · Abstract (English)

Functionalities of ferroelectric materials are governed by the spatial organization and coupling of polarization, strain, lattice rotation, and structural order accessible via atomically resolved scanning transmission electron microscopy (STEM) images. Quantitative interpretation of atomic-resolution STEM data has conventionally relied on locating atomic columns and converting their fitted coordinates into local structural descriptors. Here, we develop a field-based approach in which atomic-resolution images are represented by spatially varying latent Bragg fields, whose amplitudes and phases provide continuous maps of crystalline order, lattice displacement, strain, rotation, and mode-specific residual structure. The observed atomically resolved images are decoded from the latent fields. We apply this framework to image series of Sm-substituted BiFeO3 spanning 0-20% Sm and crossing the composition-driven boundary between the R3c ferroelectric phase and the orthorhombic, nonpolar Pnma phase. Conventional atom-resolved parameterization is used as an independent validation, showing that reconstructed Bragg amplitude tracks local atomic-column intensity and that field-derived shear reproduces unit-cell angular distortions obtained from atom fitting. The combined analysis reveals a systematic evolution from extended ferroelectric domains at low Sm concentration, through the appearance and growth of localized regions with period-doubled Pnma order at intermediate compositions, to a connected Pnma-dominated state at high Sm content. The period-doubled order is accompanied by enhanced shear and lattice rotation and by progressive reorganization of the ferroelectric domain structure. These results establish latent-field reconstruction as a physically interpretable complement to atom finding and provide a unified framework for resolving composition-driven phase evolution in ferroic materials.

铁电材料相变机制显微成像潜空间建模

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