arXiv:2604.16468cs.LGcond-mat.mtrl-sci2026-04

用图注意力网络加热力学约束,快速预测复杂合金相图。

Multi-Label Phase Diagram Prediction in Complex Alloys via Physics-Informed Graph Attention Networks

  • 构建元素图模型,融合原子分数与元素特征进行相变预测。
  • 在九相系统中达到96%相集匹配率,密度网格上表现优异。
  • 可外推至未见成分区,适合高通量合金设计与筛选。

精确的相平衡是合金设计的基础,它反映了稳定性和加工窗口的热力学规律。尽管CALPHAD方法提供严谨的热力学框架,但多组分成分-温度空间的探索仍计算成本高昂,通常局限于稀疏截面。为实现快速相图映射与合金筛选,我们提出一种物理信息图注意力网络(GAT),学习元素感知表征,并结合热力学约束,用于银-铋-铜-锡合金体系的多标签相集预测。基于约2.5万个由pycalphad生成的平衡状态,每个成分-温度点被表示为四节点元素图,节点特征包括原子分数和元素描述符。模型结合图注意力、全局池化与多层感知机,预测九种相关相。通过训练惩罚或推理时投影引入热力学约束,提升物理一致性。在六个二元和三个三元子系统中,基线模型宏平均F1得分为0.951,相集完全匹配率达93.98%;物理信息解码后,在密集域内网格上准确率提升至约96%。该代理模型还推广至未见三元截面,相集匹配率达99.32%,四元截面在700℃下达91.78%。结果表明,注意力图学习结合热力学约束,能有效实现高分辨率相图映射与外推式合金筛选。

原文摘要 · Abstract (English)

Accurate phase equilibria are foundational to alloy design because they encode the underlying thermodynamics governing stability, transformations, and processing windows. However, while the CALculation of Phase Diagrams (CALPHAD) provides a rigorous thermodynamic framework, exploring multicomponent composition-temperature space remains computationally expensive and is typically limited to sparse section. To enable rapid phase mapping and alloy screening, we propose a physics-informed graph attention network (GAT) that learns element-aware representations and couples them with thermodynamic constraints for multi-label phase-set prediction in the Ag-Bi-Cu-Sn alloy system. Using about 25,000 equilibrium states generated with pycalphad, each composition-temperature point is represented as a four-node element graph with atomic fractions and elemental descriptors as node features. The model combines graph attention, global pooling, and a multilayer perceptron to predict nine relevant phases. To improve physical consistency, we incorporate thermodynamic constraints, applied as training penalties or as an inference-time projection. Across six binary and three ternary subsystems, the baseline model achieves a macro-F1 score of 0.951 and 93.98% exact-set match, while physics-informed decoding improves robustness and raises exact-set accuracy to about 96% on dense in-domain grids. The surrogate also generalizes to an unseen ternary section with 99.32% exact-set accuracy and to a quaternary section at 700 °C with 91.78% accuracy. These results demonstrate that attention-based graph learning coupled with thermodynamic constraint enforcement provides an effective and physically consistent surrogate for high-resolution phase mapping and extrapolative alloy screening.

相图预测图神经网络合金设计

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