Abstract
The importance of various contributions to the energy of a hydrogen atom in tetrahedral and octahedral sites in the b.c.c. metals vanadium, chromium, iron, niobium, tantalum and tungsten is investigated theoretically. An empirical screening potential is employed for the proton in a density functional approach, and the host lattice potential and charge density are constructed from overlapping neutral atom quantities. It is found that the electronic terms favour the octahedral site and more than compensate the proton-ion repulsive energy which favours the tetrahedral site. When lattice relaxation energies are included the tetrahedral site is always favoured, as is observed experimentally, provided that the protonic screening charge is less localized there than in the octahedral site.
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