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    机器学习预测NbTaW基高熵合金的屈服强度

    Yield Strength Prediction of NbTaW-Based High-Entropy Alloys by Machine Learning

    • 摘要: 基于机器学习和试验设计的协同作用,提出了一种用于高效筛选具有高屈服强度NbTaW基难熔高熵合金的迭代优化框架;基于文献和试验数据构建了包含39种合金的数据库,并提取了23个与屈服强度相关的材料特征;分别通过皮尔逊相关系数法和最大信息系数法进行特征筛选,对比了三轮迭代过程中贝叶斯回归、核岭回归、最近邻回归、随机森林回归和支持向量机等5种机器学习模型的预测性能。结果表明:随着迭代轮数的增加,各模型的预测精度逐步提升,其中第三轮迭代后核岭回归模型的预测精度最高,达87.5%,该模型选取了皮尔逊相关系数法排列的与屈服强度高度相关的前17个特征;在第一轮迭代中采用贝叶斯回归模型预测得到添加较高含量碳的合金屈服强度较高,预测结果的最大相对误差为16.5%,验证了模型的可靠性;在第二轮迭代中采用最近邻回归模型预测得到添加钼的合金屈服强度的最大相对误差为11.3%,模型的泛化能力提高。机器学习和试验设计的协同作用可大幅缩短合金设计周期,为高性能难熔高熵合金的开发提供了新思路。

       

      Abstract: On the basis of the synergy of machine learning and experimental design, an iterative optimization framework for efficiently screening NbTaW-based refractory high-entropy alloys with high yield strength was proposed. With literature and experimental data, a database containing 39 alloys was constructed, and 23 material features related to yield strength were extracted. Feature screening was conducted through Pearson correlation coefficient and maximum information coefficient separately, and the predictive performance of five machine learning models, namely Bayesian regression, kernel ridge regression, nearest neighbor regression, random forest regression and support vector machine, was compared in three rounds of iterative processes. The results show that with the increase of the number of iteration rounds, the prediction accuracy of each model was gradually improved. The kernel ridge regression model after the third round of iteration had the highest prediction accuracy of 87.5%, and this model selected the top 17 features that were highly correlated with the yield strength arranged by the Pearson correlation coefficient. During the first round of iteration, the yield strength of the alloy with a relatively high carbon content predicted by the Bayesian regression model was relatively high, and the maximum relative error of the prediction was 16.5%, verifying the reliability of the model. In the second round of iteration, the maximum relative error of the yield strength of the alloy with added molybdenum predicted by the nearest neighbor regression model was 11.3%, and the generalization ability of the model was improved. The synergy between machine learning and experimental design could significantly shorten the alloy design cycle, providing new ideas for the development of high-performance refractory high-entropy alloys.

       

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