本文以“固体与分子经验电子理论”和“C-Si偏聚理论”为基础,把材料科学中广泛使用的原子表象理论深入到电子理论,讨论了Fe基材料原子间的价电子结构以及价电子结构造成的C-Me偏聚和C-Me偏聚对相变动力学、组织形态学、材料强韧性的影响等几个材料物理的基本问题,从而为Fe基材料的成份设计提供了理论依据并揭示了用理论设计取代经验设计的可行性。 Based on the theory of solid and molecular electronic theory and the theory of C-Si segregation, this paper deeply explores the electronic theory of atomic representation in materials science and discusses the valence electron structures Electronic structure of the C-Me segregation and C-Me segregation on the phase transition kinetics, morphology, strength and toughness of the material several basic physics problems, and thus provide a theoretical basis for the composition of Fe-based materials And reveals the feasibility of replacing the empirical design with theoretical design.