Impact of electronic structure calculations on the study of diffusion in metals

The electronic structure calculations and advanced computer performances helped in performing ab-initio calculations for a variety of structural properties of materials and studying defect parameters in transition metals. This approach revealed the self-diffusion anomaly in body centric cubic (bcc) metals. The role of structural relaxation around the vacancy was studied which showed that the electronic excitation may have a contribution to the formation and migration entropies comparable to the vibrational contribution.