arXiv:2505.07906cond-mat.mtrl-scics.CV2025-05

用扩散模型实现电池材料微结构的图像引导优化,实验验证效果佳。

Image-Guided Microstructure Optimization using Diffusion Models: Validated with Li-Mn-rich Cathode Precursors

  • 基于扩散模型生成材料显微图像,结合粒子群算法逆向优化合成参数。
  • 可预测不同反应时间、浓度、pH下的颗粒形态,目标形态与实测高度吻合。
  • 适合电池材料研发者进行数据驱动的微结构正向设计与逆向调控。

微观结构常决定材料性能,但因其难以量化、预测和优化,通常未被当作明确的设计变量。本文提出一种以图像为中心的闭环框架,将微结构形貌作为可控目标,并以富锂锰基层状氧化物前驱体为应用案例。该框架整合了基于扩散的图像生成模型、定量图像分析流程与粒子群优化(PSO)算法。通过从SEM图像中提取纹理、球形度及中值粒径(D50)等关键形貌特征,平台能准确预测特定共沉淀条件下的类SEM形貌,涵盖反应时间、溶液浓度及pH依赖的结构变化。优化过程可定位生成目标形貌的合成参数,经实验验证,预测结构与实际合成结果高度一致。该框架为数据驱动的材料设计提供实用策略,支持合成条件的正向预测与逆向设计,推动自主化、图像引导的微结构工程发展。

原文摘要 · Abstract (English)

Microstructure often dictates materials performance, yet it is rarely treated as an explicit design variable because microstructure is hard to quantify, predict, and optimize. Here, we introduce an image centric, closed-loop framework that makes microstructural morphology into a controllable objective and demonstrate its use case with Li- and Mn-rich layered oxide cathode precursors. This work presents an integrated, AI driven framework for the predictive design and optimization of lithium-ion battery cathode precursor synthesis. This framework integrates a diffusion-based image generation model, a quantitative image analysis pipeline, and a particle swarm optimization (PSO) algorithm. By extracting key morphological descriptors such as texture, sphericity, and median particle size (D50) from SEM images, the platform accurately predicts SEM like morphologies resulting from specific coprecipitation conditions, including reaction time-, solution concentration-, and pH-dependent structural changes. Optimization then pinpoints synthesis parameters that yield user defined target morphologies, as experimentally validated by the close agreement between predicted and synthesized structures. This framework offers a practical strategy for data driven materials design, enabling both forward prediction and inverse design of synthesis conditions and paving the way toward autonomous, image guided microstructure engineering.

扩散模型材料设计电池前驱体图像生成

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