Computational Program for Non-equilibrium Grain Boundary Segregation Kinetics

The solute segregation to grain boundaries may be classified into equilibrium and non-equilibrium segregation. The models and kinetics calculation equations were proved in previous work. However, the computational task for grain-boundary segregation kinetics process is complex and cumbersome as it can involve a vast amount of numerical data. It is therefore necessary to develop an easily usable computational program which can provide the researchers with a powerful tool in grain-boundary segregation kinetics process analysis in addition to having a sound theory. A computational program of non-equilibrium grain-boundary segregation (NGS) kinetics of solute is therefore developed in this paper. It includes programs for critical time calculation, effective time calculation and diffusion coefficients calculation, the program of Auger Electron Spectroscopy test data disposal, the program of curve fitting and the program of NGS kinetics simulation. A simulation example by using the computation program of NGS kinetic equations is in good accordance with the experimental observation of phosphorus in steel 12Cr1MoV. The computational program of NGS is therefore proved to be appropriate and helpful.