【摘要】 针对复合材料界面合金化设计中有效合金元素筛选缺乏理论指导的问题，本文基于第一性原理计算和机器学习方法，筛选合金元素影响异质界面性能的重要特征，构建界面合金化趋势预测模型，加速复合材料的合金化设计研究。以二硼化钛（TiB₂）颗粒增强铝合金（Al）复合材料为例，构建系列TiB₂（0001）/Al（111）共格和TiB₂（0001）/Al（001）半共格界面模型。结果表明：将系列合金原子掺入界面模型后，第一性原理计算结果表明，两种界面的界面能变化趋势近乎相反，尤其是Mg、Ca、Sc、Y、Zr、Ce、Hf原子掺入后，共格界面的界面能会大幅下降，而半共格界面的界面能大幅增加；其次，机器学习分析结果表明界面能的变化规律在共格界面中以合金原子的尺寸效应，即合金原子的剪切模量、Voronoi体积、原子半径为主；而在半共格界面中则以合金原子的电子效应，即合金原子的功函数、电负性和原子电荷为主。合金元素对界面能的影响主要取决于界面结构和原子性质，且通过合金原子的Voronoi体积、剪切模量和电负性可以快速预测出合金元素对异质界面性能的影响程度。更多还原

【Abstract】 Addressing the lack of theoretical guidance in screening effective alloying elements for composite interfacial alloying design,a predictive model for interfacial alloying tendencies was developed based on firstprinciples calculations and machine learning methods. By identifying critical characteristic parameters of alloying elements that influence heterogeneous interfacial properties,this approach accelerates the alloying design of composite materials. In this study,TiB₂/Al composites are taken as a case example,with TiB₂（0001）/Al（111） coherent and TiB₂（0001）/Al（001） semi-coherent interface models being constructed. After adding a series of alloying atoms,first-principles calculations revealed that the variation trends in the interfacial energy for the two types of interfaces were nearly opposite. Specifically,after adding Mg,Ca,Sc,Y,Zr,Ce,and Hf atoms,the interfacial energy of the coherent interface decreased significantly,whereas that of the semi-coherent interface increased substantially. Furthermore,machine learning analysis demonstrated that the variation in the interfacial energy for the coherent interface was primarily governed by the size effects of the alloy atoms（i. e.,shear modulus,Voronoi volume,and atomic radius）. Conversely,for the semi-coherent interface, the variation was dominated by the electronic effects of the alloy atoms（i. e.,work function, electronegativity,and atomic charge）. Therefore,it is revealed that the influence of alloying elements on interfacial energy primarily depends on interfacial structure and atomic properties. The impact degree of alloying elements on the performance of heterogeneous interfaces can be rapidly predicted using the Voronoi volume,shear modulus,and electronegativity of the alloy atoms.更多还原