Interconnection of point defect parameters in solids with bulk properties: A review (1705.03747v1)

Abstract: Two models have been proposed for the interconnection of the defect Gibbs energy g^i with bulk properties almost 60 and 30 years ago, respectively. The one, proposed by Zener, assumes that g^i can be accounted for the work that goes into straining the lattice and hence it is proportional to the shear modulus of the solid. The other, considers that, since g^i corresponds to an isobaric and isothermal process, it should be proportional to the isothermal bulk modulus and the mean volume per atom. The results of these two models are compared for different processes (defect formation, self-diffusion activation, hetero-diffusion) in a variety of solids including metals (fcc, bcc and tetragonal) as well as solids that exhibit superionic behavior. We find that the latter model does better than the former.