Hydrogen and deuterium decoration of In-vacancy complexes in nickel

Abstract

The quantum-mechanical states of hydrogen and deuterium in pure and defected nickel have been calculated using the effective-medium theory. The defects considered include monovacancies, the substitutional In impurity, a complex of four vacancies, and a complex of an In impurity decorated with a tetrahedron of four vacancies. While the substitutional In impurity does not trap hydrogen, the vacancy and the vacancy complexes with and without In association do. The calculated binding energy to the four vacancy complex is nearly insensitive to the hydrogen isotopic mass and to the In decoration. These results, along with the dependence of the hydrogen binding energy on multiple hydrogen occupancy of the In vacancy complex, are compared with recent perturbed-angular-correlation experiments.