Temperature dependence diffusion coefficients of iron, boron and iron-boron calculated by molecular dynamics method

Abstract

It has been calculated the diffusion coefficient of iron, boron and iron-boron system as temperature function using molecular dynamics simulation method. The diffusion coefficient is very important for knowing the physical processes. However, the diffusion coefficient data are not always available from experimental measurements, as so many applications using this data as an input of calculation. The computational molecular dynamics method shows a powerful tool for predicting the needed properties of material under consideration. In this work we predict the diffusion coefficient based on the Lennard-Jones potential under scheme of Lorentz-Berthelot mixing formula as the atomic interaction of material for molecular dynamics simulation. From this work we have determined the temperature dependence diffusion coefficient: DFe(T)=5.20×10−7.exp(-393.82/T), DB(T)=1.74×10−6.exp(-297.62/T, DB→Fe-B(T) = 2.50×10−6.exp(-411.29/T) and DFe→FeB(T)=5.274×10−9.exp(-930/T) in the unit of m2/s.