From this, a description of defect structures by classical potentials looks promising.
However, focussing on the description of diffusion processes the situation is changing completely.
Qualitative and quantitative differences exist.
First of all, a different pathway is suggested as the lowest energy path, which again might be attributed to the absence of quantum-mechanical effects in the classical interaction model.
Secondly, the activation energy is overestimated by a factor of 2.4 compared to the more accurate quantum-mechanical methods and experimental findings.
This is attributed to the sharp cut-off of the short range potential.
From this, a description of defect structures by classical potentials looks promising.
However, focussing on the description of diffusion processes the situation is changing completely.
Qualitative and quantitative differences exist.
First of all, a different pathway is suggested as the lowest energy path, which again might be attributed to the absence of quantum-mechanical effects in the classical interaction model.
Secondly, the activation energy is overestimated by a factor of 2.4 compared to the more accurate quantum-mechanical methods and experimental findings.
This is attributed to the sharp cut-off of the short range potential.