Optimizing casting process using a combination of small data machine learning and phase-field simulations

IF 11.9 1区 材料科学 Q1 CHEMISTRY, PHYSICAL npj Computational Materials Pub Date : 2025-02-11 DOI:10.1038/s41524-025-01524-6
Xiaolong Pei, Jiaqi Pei, Hua Hou, Yuhong Zhao
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Abstract

It has been a challenge to employ machine learning (ML) to optimize casting processes due to the scarcity of data and difficulty in feature expansion. Here, we introduce a nearest neighbor search method to optimize the stratified random sampling in Latin hypercube sampling (LHS) and propose a new revised LHS coupled with Bayesian optimization (RLHS-BO). Using this method, we optimized the squeeze-casting process for mine fuel tank partition castings for the first time with an ultra-small dataset of 25 samples. Compared to traditional methods such as random sampling, interval sampling, orthogonal design (OD), and central composite design (CCD), our approach covers the process parameter space more, reduces the data volume by approximately 50%, and achieves process optimization beyond five factors-five levels with fewer data. Through RLHS and 6 iterations of experiments, the optimal process was identified, and the ultimate tensile strength (UTS) of partition casting under the optimal process reached 239.7 MPa, with an elongation (EL) of 12.2%, showing increases of 17.6% and 18.4% over the optimal values in the initial dataset. Finally, a combination of Shapley additive interpretation (SHAP) and phase-field method (PFM) of solidification dendrite growth was used to address the issue of weak physical interpretability in ML models.

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结合小数据、机器学习和相场模拟优化铸造工艺
由于数据稀缺和特征扩展困难,利用机器学习(ML)来优化铸造工艺一直是一个挑战。本文引入了拉丁超立方体抽样(LHS)中分层随机抽样优化的最近邻搜索方法,并提出了一种结合贝叶斯优化(RLHS-BO)的新改进LHS。利用该方法,首次利用25个样品的超小型数据集优化了矿山油箱隔板铸件的挤压铸造工艺。与传统的随机抽样、间隔抽样、正交设计(OD)和中心复合设计(CCD)等方法相比,该方法覆盖了更多的工艺参数空间,减少了约50%的数据量,并以更少的数据实现了五因素五层次以上的工艺优化。通过RLHS和6次迭代试验,确定了最优工艺,在最优工艺下,分区铸件的极限抗拉强度(UTS)达到239.7 MPa,伸长率(EL)达到12.2%,分别比初始数据集的最优值提高17.6%和18.4%。最后,结合凝固枝晶生长的Shapley加性解释(SHAP)和相场法(PFM)来解决ML模型中弱物理可解释性的问题。
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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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