Hongmei Jin

Interpretation and Prediction of Diffusion Activation Energy from Thermodynamic Model

Although self diffusion activation energy of metal is known to be strongly correlated to its melting point and heat of formation, prediction of diffusion activation energy remains a challenge and somehow an art. On the basis of the well developed quasi-chemical model, we demonstrate a general frame work to estimate surface/interface diffusion activation energy using the concentration and formation energy of the interface chemical bonds. Furthermore, this frame work reproduces all available diffusion activation energy data of Si on metals. We not only provide a practical method in predicting diffusion activation energy but also offer new physical insights about the interplay between chemical kinetics and thermodynamics.

Calculation of diffusion activation energy by thermodynamic model

Although self diffusion activation energy of metal is known to be strongly correlated to its melting point and heat of formation, prediction of diffusion activation energy remains a challenge and somehow an art. On the basis of the well developed quasi-chemical model, we demonstrate a general frame work to estimate surface/interface diffusion activation energy using the concentration and formation energy of the interface chemical bonds. Furthermore, this frame work reproduces all available diffusion activation energy data of Si on metals. We not only provide a practical method in predicting diffusion activation energy but also offer new physical insights about the interplay between chemical kinetics and thermodynamics.