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含合金元素γ-Fe晶胞價電子結構及其對相變過程的影響

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

  • 摘要: 利用固體與分子經驗電子理論,對奧氏體中含合金元素γ-Fe晶胞的價電子結構進行了計算分析.結果表明,合金元素溶入γ-Fe晶胞后,其價電子結構發生了較大變化,Fe原子雜化態向較高雜階遷移,其相結構因子均有不同程度的增加.同時晶胞內形成了由強鍵組成的八面體結構,阻礙了原子的移動,使得γ-Fe晶胞在相變過程中產生"類拖曳效應",提高過冷奧氏體的穩定性,亦會延緩馬氏體相變的進程.

     

    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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