用原子模拟数据训练神经网络,精准预测搅拌摩擦焊温度变化。
Atomistic Simulation Guided Convolutional Neural Networks for Thermal Modeling of Friction Stir Welding
- 将原子尺度模拟数据转为二维空间网格,输入卷积神经网络预测温度。
- 模型在未见数据上达到R²=0.9439,误差仅14.94K(RMSE)。
- 模型关注工具界面区域,与实际剧烈变形和产热位置一致,物理可解释。
精确预测温度演变对理解搅拌摩擦焊中的热力行为至关重要。本研究利用LAMMPS进行分子动力学模拟,从原子尺度建模铝材搅拌摩擦焊过程,捕捉了工具压入、行进和退出阶段的材料流动、塑性变形及产热现象。从模拟轨迹中提取原子位置与速度,转换为包含局部高度变化、速度分量、速度幅值和原子密度的物理引导二维空间网格,保留焊区内的空间相关性。构建二维卷积神经网络,直接从空间解析的原子数据预测温度。通过超参数优化确定最优网络结构。训练后的模型在未见测试数据上表现出强预测能力,达到决定系数R²=0.9439,均方根误差14.94 K,平均绝对误差11.58 K。类激活图分析显示,模型更关注靠近工具-材料界面区域,这些区域在分子动力学模拟中对应强烈变形与产热。结果表明,基于原子模拟数据的空间学习可准确重现搅拌摩擦焊的温度趋势,并与原子尺度的变形与流动机制保持一致。
原文摘要 · Abstract (English)
Accurate prediction of temperature evolution is essential for understanding thermomechanical behavior in friction stir welding. In this study, molecular dynamics simulations were performed using LAMMPS to model aluminum friction stir welding at the atomic scale, capturing material flow, plastic deformation, and heat generation during tool plunge, traverse, and retraction. Atomic positions and velocities were extracted from simulation trajectories and transformed into physics based two dimensional spatial grids. These grids represent local height variation, velocity components, velocity magnitude, and atomic density, preserving spatial correlations within the weld zone. A two-dimensional convolutional neural network was developed to predict temperature directly from the spatially resolved atomistic data. Hyperparameter optimization was carried out to determine an appropriate network configuration. The trained model demonstrates strong predictive capability, achieving a coefficient of determination R square of 0.9439, a root mean square error of 14.94 K, and a mean absolute error of 11.58 K on unseen test data. Class Activation Map analysis indicates that the model assigns higher importance to regions near the tool material interface, which are associated with intense deformation and heat generation in the molecular dynamics simulations. The results show that spatial learning from atomistic simulation data can accurately reproduce temperature trends in friction stir welding while remaining consistent with physical deformation and flow mechanisms observed at the atomic scale.
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