Activation energy of a proton in α-Zr

Abstract

The configurational and activation energies of a proton in α-Zr are investigated. The Ashcroft model potential is used for the bare ions and a modified Hartree dielectric function is used for screening due to the conduction electrons. The octahedral (O) position is found to be the most probable position for the proton. The calculated activation energy is found to correspond to the experimental value if the effective charge of the proton is assumed to be O.1e. The O-O, O-T-O and O-T-T-O paths (T, tetrahedral) are found to be almost equally probable for proton movement through hopping processes.