Valence Electron Theoretical Calculation of Austenite Binding Energy

摘要

It is of great significance to calculate the binding energy of austenite for the study of high temperature properties of austenite. In this paper, the austenite binding energy was calculated using Yu Ruihuang's empirical electronic theory. Firstly, according to the electronic structure and composition design of the austenitic unit cell alloy, the bond name of the covalent bond can be written, the equivalent bond number can be calculated, the log(r_a) equation can be established, and the n_A equation can be established too. Considering the austenite at elevated temperature in the 3d track of Fe's t state, there must have more valence electrons, those forms the equivalent p' electrons, so Fe must be of type B hybrid. The austenite is selected in the 11th order of B-type hybridization, and the theoretical bond length and its difference with experiment bond length are respectively calculated. When the austenite is in the 11th order of the B-type hybrid, the bond length difference obtained by the above calculation method is less than 0.05 A, so that the above calculation is satisfactory within the first-order approximation range. According to the above method, the 12th order, the 13th order and the 14th order of the austenite B type hybrid are calculated too, and their binding energy of austenite are calculated by substituting the formula of the binding energy of Yu Ruihuang, and the best final error compared with the experimental value is less than 1.30%.