Electron structure and activation energy of hydrogen in α-Zr using nonlinear response theory

Abstract

The electron structure of hydrogen in hcp Zr is calculated by using self-consistent nonlinear screening theory. The host-ion contribution is included through the spherical solid model potential (SSMP). The resulting charge density and scattering phase shifts are used to calculate the activation energy and residual resistivity of hydrogen in α-Zr matrix. The calculated activation energy 0·285 eV is found in reasonably good agreement with experimental value 0·3 eV. The estimated residual resistivity 0·53 μΩ cm/at% for Zr-H system using the scattering phase shifts agrees reasonably well with the observed value 0·27 μΩ cm/at%. The calculated configurational energy shows that hydrogen prefers tetrahedral(T)-sites over octahedral(O)-sites in α-Zr. The strong binding energy of electron-proton suggests that hydrogen forms zirconium hydride.