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    基于特征工程和机器学习的高熵合金相结构预测

    Prediction of Phase Structures of High-entropy Alloy Based on Feature Engineering and Machine Learning

    • 摘要: 通过数据筛选去除不合理及冗余数据,获得788个高熵合金数据集,总结了13个预测相结构的特征参数并采用皮尔逊相关系数法去除冗余,采用去除特征法确定特征输入模型的顺序与数量,对比正则化、稳健标准化、极差归一化、标准差标准化4种特征数据集标准化预处理方法,对比随机森林、支持向量机和最近邻回归3种算法,通过交叉验证,确定最佳预处理方法和算法,建立机器学习模型,并采用该模型预测高熵合金相结构。结果表明:综合考虑模型精度与效率,选取熔点标准差、价电子浓度标准差、原子半径差、混合熵、合金组成元素熔点平均值、价电子浓度、混合焓、电负性差、平均原子半径作为特征集,并以该顺序输入模型;最佳特征数据集预处理方法为标准差标准化,最佳算法为随机森林算法,构建的模型预测金属间化合物、无定形相、面心立方相、体心立方相的精度分别为95%,89%,88%,90%,预测面心立方+体心立方复合相、体心立方相+金属间化合物混合物的精度在76%左右,精度总体较高,验证了模型的泛化能力。

       

      Abstract: 788 high-entropy alloy data sets were obtained through removing unreasonable and redundant data by data filtering, 13 characteristic parameters for predicting phase structures were summarized, and the redundancy was removed by Pearson correlation coefficient method. The order and quantity of feature input models were determined by feature removal method. Four standardized preprocessing methods of feature data sets were compared, including regularization, robust standardization, range normalization and standard deviation standardization. three kinds of algorithm of random forest, support vector machine and nearest neighbor regression were compared. the best preprocessing method and algorithm were determined by cross-validation, and the machine learning model was established. the model was used to predict the high-entropy alloy phase structure. The results show that considering the accuracy and efficiency of the model comprehensively, the standard deviation of melting point, standard deviation of valence electron concentration, atomic radius difference, mixing entropy, average melting point of alloy component elements, valence electron concentration, mixing enthalpy, electronegativity difference and average atomic radius were selected as the feature set, and was input into the model in this order. The best feature data set preprocessing method was standard deviation standardization, and the best algorithm was random forest algorithm. The accuracy of the constructed model for predicting intermetallic compound, amorphous phase, face-centered cubic phase and body-centered cubic phase structures was 95%, 89%, 88% and 90%, respectively. The accuracy of predicting face-centered cubic + body-centered cubic complex phase structure and body-centered cubic + intermetallic compound complex phase structure was about 76%; the accuracy was generally high, verifying the generalization ability of the model.

       

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