Abstract
By means of quantum chemistry, it is established that tungsten and rhenium are most effective alloying elements capable of increasing the resistance of aluminum alloys to hydrogen-induced embrittlement. Tungsten (W) and rhenium (Re) atoms produce strong compression of aluminum lattice, while having sufficiently large covalent radii. In addition, each W and Re atom forms stable chemical bonds with 12 surrounding Al atoms. As a result, W and Re dopants strongly bind Al atoms, thus significantly increasing the energy of vacancy formation and suppressing the process of hydrogen-induced embrittlement. The main mechanical properties of the most hydrogen-resistant aluminum compound, WReAl24, have been calculated using the density functional theory.
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