arXiv:2505.05354cond-mat.mtrl-scics.AI2025-05被引 9

用深度学习加速晶粒生长模拟,89倍提速且保持高精度。

High-fidelity Grain Growth Modeling: Leveraging Deep Learning for Fast Computations

  • 结合CNN-LSTM与自编码器,压缩晶粒结构数据并捕捉时空演化特征。
  • 最快提速89倍,10分钟变10秒,结构相似度达86.71%,误差仅0.07%。
  • 适合需要快速预测微结构的材料设计与制造场景。

晶粒生长模拟对预测退火过程中金属材料的微观结构演变及最终力学性能至关重要,但传统基于偏微分方程的方法计算成本高昂,制约了材料设计与制造进程。本文提出一种融合卷积长短期记忆网络(Convolutional LSTM)与自编码器的机器学习框架,高效预测晶粒生长演化。该方法同时捕获晶粒演化的空间与时间特性,将高维晶粒结构数据编码至紧凑潜在空间以进行模式学习,并引入新型复合损失函数(结合均方误差、结构相似性指数测量与边界保真度),确保预测结果的晶界拓扑完整性。实验表明,该方法可实现最高达89倍的加速,计算时间从10分钟降至约10秒,最佳模型(S-30-30)达到86.71%的结构相似度与0.07%的平均晶粒尺寸误差。所有模型均准确还原晶界拓扑、形貌与尺寸分布。该方法为传统模拟耗时过长的应用提供了快速微结构预测能力,有望加速材料科学与制造领域的创新。

原文摘要 · Abstract (English)

Grain growth simulation is crucial for predicting metallic material microstructure evolution during annealing and resulting final mechanical properties, but traditional partial differential equation-based methods are computationally expensive, creating bottlenecks in materials design and manufacturing. In this work, we introduce a machine learning framework that combines a Convolutional Long Short-Term Memory networks with an Autoencoder to efficiently predict grain growth evolution. Our approach captures both spatial and temporal aspects of grain evolution while encoding high-dimensional grain structure data into a compact latent space for pattern learning, enhanced by a novel composite loss function combining Mean Squared Error, Structural Similarity Index Measurement, and Boundary Preservation to maintain structural integrity of grain boundary topology of the prediction. Results demonstrated that our machine learning approach accelerates grain growth prediction by up to \SI{89}{\times} faster, reducing computation time from \SI{10}{\minute} to approximately \SI{10}{\second} while maintaining high-fidelity predictions. The best model (S-30-30) achieving a structural similarity score of \SI{86.71}{\percent} and mean grain size error of just \SI{0.07}{\percent}. All models accurately captured grain boundary topology, morphology, and size distributions. This approach enables rapid microstructural prediction for applications where conventional simulations are prohibitively time-consuming, potentially accelerating innovation in materials science and manufacturing.

晶粒生长深度学习材料模拟加速计算

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