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利用量子化学从头计算方法和半经验原子间相互作用对势,并参考“固体与分子经验电子理论”中的合金奥氏体的晶胞模型,计算出Fe-C-Mex奥氏体晶胞的结合能信息.由计算分析可知:(1)各种合金元素原子与C原子之间的结合能高于或低于Fe-C之间的结合能.由于这种差别,不同合金元素原子在固态相变中的特征行为也不同.(2)合金奥氏体中所有合金元素原子与C原子的结合能几乎都高于奥氏体中的Fe-Fe、C-C、Mex(Mey)-Mex(Mey)、Mex(Mey)-Mey(Mex)、Fe-Mex(Mey)原子之间的结合能.(3)相对γ-Fe基体而言,含有碳原子和合金元素原子的晶胞均具有较大的结合能,起固溶强化作用,而且结合能越大,对相变的阻力也越大.这种阻力和相变驱动力交互作用能改变相变产物的结构、形态和性能.
Based on the unit cell model of alloy austenite in “Theory of Solid and Molecule Empirical Electrons”, the ab initio quantum mechanics method and semi-empirical intermolecular interaction potential are used to calculate the cell structure of austenite in Fe-C-Mex From the calculation and analysis we can see that: (1) the binding energies between various alloying elements atoms and C atoms are higher or lower than the binding energy between Fe-C. Due to this difference, (2) The binding energies of all the alloying elements and C atoms in austenite are almost the same as those of Fe-Fe, CC, Mex (Mey) -Mex (Mey ), Mex (Mey) -Mey (Mex) and Fe-Mex (Mey) atoms. (3) Compared with the γ-Fe matrix, the unit cells containing carbon atoms and alloying elements have larger Of the binding energy, from the role of solution strengthening, and the greater the binding energy, the greater the resistance to phase transition This resistance and phase change driving force interaction can change the structure, morphology and performance of the phase change products.