arXiv:2607.27820cond-mat.mtrl-scics.AI2026-07

用深度学习加速高熵合金多相微结构长期演化预测。

Deep Learning for Accelerated Long-Horizon Forecasting of Multicomponent Multiphase Microstructure Evolution in High-Entropy Alloys

论文配图:Deep Learning for Accelerated Long-Horizon Forecasting of Multicomponent Multiphase Microstructure Evolution in High-Entropy Alloys
图 1 · 摘自论文原文
  • 构建自编码器-图卷积- LSTM 框架,将成分与相场信息转为图表示进行时序建模。
  • 可准确预测长达300万步的演化过程,计算速度提升7200至62300倍。
  • 无需重训练即可适应不同尺寸、成分和复杂相变场景,适合合金设计应用。

相场模拟是预测微结构演化的强大工具,但在多组分、多相系统的大时空尺度下计算成本过高。本文提出一种基于自编码器-图卷积网络-长短期记忆(AE-GCN-LSTM)的代理模型框架,用于预测含体心立方(BCC)和面心立方(FCC)共存相的多组分AlCrFeNi高熵合金系统的长期微结构演化。通过多头自编码器将四种元素浓度场和相场序参量压缩为潜在表示,并将其建模为图以学习其时空演化。该框架能准确预测长达3,000,000个模拟时间步的演化过程。在未见条件下系统评估其鲁棒性,包括不同FCC析出物尺寸与初始位置、单个至五个析出物、以及析出物合并与分裂等复杂相互作用。尽管仅在100×100的计算域上训练单一合金成分,模型仍成功迁移至更大的256×256和512×512系统,以及此前未见过的AlCrFeNi成分。在所有测试配置中,模型保持了主导相形貌与成分演化特征,相较传统相场模拟实现约7200至62300倍的计算加速。结果表明,该基于潜在图的预测方法在多组分多相微结构长期模拟中具有可扩展性和高效性,为高通量合金设计提供了有前景的基础。

原文摘要 · Abstract (English)

Phase-field modeling provides a powerful approach for predicting microstructure evolution but becomes computationally prohibitive for multicomponent and multiphase systems over large spatial and temporal scales. This work presents an AE-GCN-LSTM surrogate framework for long-horizon forecasting of microstructure evolution in the multicomponent AlCrFeNi high-entropy alloy system containing coexisting BCC and FCC phases. A multi-head autoencoder compresses the four elemental concentration fields and phase-field order parameter into latent representations, which are formulated as graphs for learning their spatial and temporal evolution. The framework accurately forecasts microstructure evolution over horizons extending to 3,000,000 simulation timesteps. Its robustness is systematically evaluated under previously unseen conditions without retraining, fine-tuning, or parameter adaptation. These evaluations include variations in FCC precipitate size and initial position, microstructures containing one, two, and five FCC precipitates, and complex phase interactions involving precipitate merging and splitting. Although trained only on 100 x 100 computational domains containing a single nominal alloy composition, the framework is successfully transferred to larger 256 x 256 and 512 x 512 systems and to previously unseen AlCrFeNi compositions. Across the evaluated configurations, the model preserves the dominant phase morphology and compositional evolution while providing computational speedups ranging from approximately 7200 to 62300 relative to conventional phase-field simulations. These results demonstrate that latent graph-based AE-GCN-LSTM forecasting provides a scalable and computationally efficient surrogate for long-horizon simulation of multicomponent, multiphase microstructures and offers a promising foundation for high-throughput alloy design.

微结构预测深度学习高熵合金相场模拟

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