低电阻率三元金合金材料的逆向设计

金及其合金特别是三元金合金在电接触材料领域得到了广泛的应用.由于三元金合金组分和配比的复杂性,如何高效地设计具有低电阻率的三元金合金电接触材料仍然是一个挑战.提出了一种低电阻率三元金合金材料的逆向设计方法,该方法将机器学习的定性分类方法(模式识别最佳投影)与定量预测方法(XGBoost)相结合,设计出比已有三元金合金材...

Inverse Design of Ternary Gold Alloy Materials with Low Resistivity

Gold and its alloys,especially ternary gold alloys,have been widely used in the field of electrical contact materials.Due to the complicated components and ratios of ternary gold alloy,how to efficiently design electrical contact materials of ternary gold alloy with low resistivity is still a challenge.In this work,new ternary gold alloy materials with lower resistivity were designed based on the inverse design method combining qualitive method(optimal projection of pattern recognition)with quantitative method(XGBoost).The critical features were screened out by using the maximum relevant minimum redundancy(mRMR)integrated with the XGBoost algorithm.Three candidate samples with lower resistivity,i.e.,AuZr_1.95Cu_0.52,AuZr_1.12Cu₄and AuSc_1.86Cu_2.75were designed by using the inverse projection of pattern recognition method developed in our laboratory,and the resistivity of the candidate samples was estimated by the XGBoost model.The results indicate that the predicted negative logarithms(-lgρ)of designed samples are 6.718,6.707 and 6.701,respectively,exceeding the maximum value of 6.68 in the original data set.As a reference method for material inverse design,this research method is helpful for mining the statistical regularities in experimental data,and can accelerate the design of new materials.