arXiv:2507.21760cond-mat.mtrl-scicond-mat.mes-hall2025-07

用机器学习同时预测应变合金微结构演化和弹性参数。

Unified machine-learning framework for property prediction and time-evolution simulation of strained alloy microstructure

  • 结合卷积循环网络,从短轨迹中同步提取弹性参数并预测演化。
  • 在多种失配条件下准确预测分解过程,时间外推可达训练时长的5倍。
  • 可应用于实验视频反推参数,适合材料演化模拟研究者。

我们提出一种统一的机器学习框架,用于高效处理弹性场作用下合金微结构的时空演化问题。该方法可从短时轨迹中同步提取弹性参数,并预测后续微结构演化。以存在晶格失配η的自旋分解为例,通过与相场模拟生成的真实演化结果对比,验证了卷积循环神经网络架构的有效性。两项任务可串联成级联框架:在广泛失配条件下,模型能准确预测η值及完整微结构演化,即使接近自旋分解临界条件也表现良好。框架具备可扩展性,支持更大计算域,并在时间上实现约五倍于训练序列长度的外推,误差较小。该方法具通用性,不仅适用于本文示例的典型系统,还可借助实验视频反推未知外部参数,为后续演化模拟提供依据。

原文摘要 · Abstract (English)

We introduce a unified machine-learning framework designed to conveniently tackle the temporal evolution of alloy microstructures under the influence of an elastic field. This approach allows for the simultaneous extraction of elastic parameters from a short trajectory and for the prediction of further microstructure evolution under their influence. This is demonstrated by focusing on spinodal decomposition in the presence of a lattice mismatch eta, and by carrying out an extensive comparison between the ground-truth evolution supplied by phase field simulations and the predictions of suitable convolutional recurrent neural network architectures. The two tasks may then be performed subsequently into a cascade framework. Under a wide spectrum of misfit conditions, the here-presented cascade model accurately predicts eta and the full corresponding microstructure evolution, also when approaching critical conditions for spinodal decomposition. Scalability to larger computational domain sizes and mild extrapolation errors in time (for time sequences five times longer than the sampled ones during training) are demonstrated. The proposed framework is general and can be applied beyond the specific, prototypical system considered here as an example. Intriguingly, experimental videos could be used to infer unknown external parameters, prior to simulating further temporal evolution.

材料模拟机器学习微结构演化时间外推

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。