(S310) First principle calculation study on oxides in promoting ferrite nucleation

摘要

The formation energy of MnMx-1Oy separately considering the processes of the dissociation of Mn atom from the matrix and Mn atom entering into the cation vacancy of oxides[1-2] and the enthalpy of Mn atom partitioning from austenite into vacancies of oxides were both calculated based on first principle calculation [3] in order to study the thermodynamic possibilities of the formation of Mn depleted zone around the oxides. In the present work, the above two methods were both conducted to study the mechanisms of common oxides in steels in promoting ferrite nucleation based on the experimental results. The common oxides include titanium, zirconium and aluminium oxides, etc.