具有调幅分解结构的高性能有序金属间化合物的设计方法

本发明公开了一种具有调幅分解结构的高性能有序金属间化合物的设计方法。所述设计方法包括：提供多种待选B2相，通过相图计算筛选得到目标B2相；选择目标元素，通过第一性原理计算目标元素添加至目标B2相中的吉布斯自由能曲线，得到目标元素的成分区间。本发明通过相图计算与第一性原理计算方法协同预测成分和结构之间的关系，打破传统的试错模式，实现对调幅分解行为的精准调控，首次在理论上提出适用于B2有序金属间化合物调幅分解的设计方法，显著提升了设计效率。本发明所提供的电弧熔炼制备方法可实现调幅分解结构的形成，避免繁复热处理工艺。得到的有序金属间化合物展现出优异的强塑性协同效果。

This invention discloses a design method for high-performance ordered intermetallic compounds with spinodal decomposition structure. The design method comprises: providing multiple candidate B2 phases, and screening out the target B2 phase via phase diagram calculation; selecting target elements, calculating the Gibbs free energy curve of the target elements incorporated into the target B2 phase through first-principles calculations, so as to obtain the composition range of the target elements. This invention synergistically predicts the relationship between composition and structure by combining phase diagram calculation and first-principles calculation methods, breaking the traditional trial-and-error mode, achieving precise regulation of spinodal decomposition behavior, and theoretically proposing for the first time a design method applicable to spinodal decomposition of B2-ordered intermetallic compounds, which significantly improves design efficiency. The arc melting preparation method provided by this invention can realize the formation of spinodal decomposition structure, avoiding cumbersome heat treatment processes. The as-prepared ordered intermetallic compounds exhibit excellent synergistic strength and ductility performance.