Computation program of diffusion coefficient in non-equilibrium grain-boundary segregation of phosphorus

The non-equilibrium grain-boundary segregation (NGS) theory serve to provide a more complete understanding of inter-granular segregation behavior in relation to mechanical properties, not only for the engineering steels but also for a wide range of structural alloys. The analysis and computation task for grain-boundary segregation kinetics process is complex and cumbersome as it can involve a vast amount of numerical data. It is necessary to develop an easily usable computation program which can provide the researchers with a powerful tool in grainboundary segregation kinetics process analysis. In this paper, the computation program for diffusion coefficients calculation used in non-equilibrium grain-boundary segregation of phosphorus is proposed. The diffusion coefficient of complexes, D¿ and diffusion coefficient of phosphorus, D_i, was calculated by the calculation program. The calculated result is in good accordance with the experimental observation in steel 12CrlMoV and therefore proved to be proper and helpful.