含合金元素γ-Fe晶胞价电子结构及其对相变过程的影响

Valence electron structure of γ-Fe unit-cell bearing alloy atoms and its influence on phase transformation of the alloy structural steel

  • 摘要: 利用固体与分子经验电子理论,对奥氏体中含合金元素γ-Fe晶胞的价电子结构进行了计算分析.结果表明,合金元素溶入γ-Fe晶胞后,其价电子结构发生了较大变化,Fe原子杂化态向较高杂阶迁移,其相结构因子均有不同程度的增加.同时晶胞内形成了由强键组成的八面体结构,阻碍了原子的移动,使得γ-Fe晶胞在相变过程中产生"类拖曳效应",提高过冷奥氏体的稳定性,亦会延缓马氏体相变的进程.

     

    Abstract: The valence electron structure (VES) oft Fe unit-cell bearing alloy atoms was studied according to EET (the Empirical Electron Theory of Solids and Molecules). The result showed that the VES of γ-Fe unit-cell bearing alloy atoms was remarkably different from that of γ-Fe unit-cell. The hybridization states of Fe would go up, and the VES parameters (nA, σN, ∑Nc, σN, etc.) increase in different degrees. An octahedron structure made up of stronger bonds formed in the cell, which could generate a drag-like effect in the course of phase transformation. A further investigation indicates that this octahedron structure can make the austenite more stable and delay martensitic transformation.

     

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