含合金元素γ-Fe晶胞價電子結構及其對相變過程的影響

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基金項目:

國家自然科學基金（No.50271009，No.50334010）

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

1. Materials Science and Engineering School, University of Science and Technology Beijing, Beijing 100083, China;
2. Mechanical and Electronic Engineering College, Shandong Agricultural University, Tai'an 271018, China;
3. Material Science and Engineering School, Beijing University of Chemical Technology, Beijing 100029, China

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.
- 晶胞 /
- 價電子結構 /
- 相變過程 /
- EET理論
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 (n_A, σ_N, ∑N_c, σ_N, 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.
- unit cell /
- valence election structure /
- phase transformation /
- EET Theorg