用纯卷积网络加速液态金属脱合金模拟,实现超长时空外推。
Towards Spatio-Temporal Extrapolation of Phase-Field Simulations with Convolution-Only Neural Networks
- 设计全卷积条件化U-Net,结合自注意力与物理填充机制。
- 外推时关键量误差低于15%,速度提升最高达36000倍。
- 可生成物理一致的初始条件,适合多合金成分快速仿真。
液态金属脱合金(LMD)的相场模拟能捕捉复杂微结构演化,但对大域和长时间尺度计算成本极高。本文提出一种全卷积、条件参数化的U-Net代理模型,可大幅超越训练数据在时空上的外推能力。该架构融合卷积自注意力、物理启发式填充与洪水填充校正方法,在极端外推下保持精度;通过条件输入模拟参数,支持灵活跳步和适应不同合金成分。为避免昂贵求解器初始化,耦合条件扩散模型生成合成物理一致的初始状态。模型在小域短时模拟数据上训练,却可通过卷积U-Net的特性,实现远超经典数值求解器的时间跨度仿真。在多种合金成分下,框架准确复现了LMD物理过程,训练范围内关键量与空间统计相对误差通常低于5%,长时大规模外推下低于15%。整体速度提升最高达36,000倍,将数周仿真缩短至数秒。本工作为实现LMD相场模拟的高保真时空外推迈出关键一步。
原文摘要 · Abstract (English)
Phase-field simulations of liquid metal dealloying (LMD) can capture complex microstructural evolutions but can be prohibitively expensive for large domains and long time horizons. In this paper, we introduce a fully convolutional, conditionally parameterized U-Net surrogate designed to extrapolate far beyond its training data in both space and time. The architecture integrates convolutional self-attention, physically informed padding, and a flood-fill corrector method to maintain accuracy under extreme extrapolation, while conditioning on simulation parameters allows for flexible time-step skipping and adaptation to varying alloy compositions. To remove the need for costly solver-based initialization, we couple the surrogate with a conditional diffusion model that generates synthetic, physically consistent initial conditions. We train our surrogate on simulations generated over small domain sizes and short time spans, but, by taking advantage of the convolutional nature of U-Nets, we are able to run and extrapolate surrogate simulations for longer time horizons than what would be achievable with classic numerical solvers. Across multiple alloy compositions, the framework is able to reproduce the LMD physics accurately. It predicts key quantities of interest and spatial statistics with relative errors typically below 5% in the training regime and under 15% during large-scale, long time-horizon extrapolations. Our framework can also deliver speed-ups of up to 36,000 times, bringing the time to run weeks-long simulations down to a few seconds. This work is a first stepping stone towards high-fidelity extrapolation in both space and time of phase-field simulation for LMD.
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