Atomistic evaluation of diffusion theories for the diffusion of dopants in vacancy gradients

A new approach is used for the calculation of transport coefficients for dopants and vacancies from atomic jump frequencies in the presence of dopant or vacancy gradients. Results are shown for the diffusion under vacancy gradients with an attractive potential between the dopant and the defect. It is demonstrated that for a given vacancy gradient not only the absolute value but also the sign of the dopant flux depends on the range of the binding potential.