Optimization Methodology of Empirical Electronic Theory by Employing Statistical Model

An optimization methodology of empirical electronic theory (EET) for solids and molecules has been developed by employing a statistical model in this study. The current paper calculates the hybridization states of different atoms in some crystal structures and succeeds in predicting valence states of atoms. The prediction of γ-Fe hybridization states based on statistics is found to be in reasonable agreement with early measurements. Through calculating Cr alloy austenite and Cr alloy martensite, the statistical results proved stable for each atom, and it is found that the valence electron structure of an atom depends on its element type and location in the crystal cell; finally, wear resistant steel with 1 wt% C is designed by using a statistical model which is consistent with traditional empirical design.