Особенности взаимодействия водорода с примесью титана в гидриде магния: расчеты из первых принципов

Abstract

The binding energies of hydrogen in magnesium hydride with titanium impurity were calculated by the pseudopotential method within the framework of the density functional theory. For the role of titanium atoms in the magnesium-hydrogen system, we compared the effect of one titanium atom on the bonding energy of hydrogen atoms far from it and close to it. It was established that the hydrogen binding energy at a distance of the order of the lattice parameter from the titanium atom does not differ significantly from the binding energy in pure magnesium hydride. However, the hydrogen binding energy in the first coordination sphere of the titanium atom in magnesium hydride with titanium is markedly lower than that away from the titanium atom and in pure hydride