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.

中文翻译：

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铝合金的耐氢脆性分析

摘要

通过量子化学，可以确定钨和rh是最有效的合金元素，能够增加铝合金对氢致脆性的抵抗力。钨（W）和rh（Re）原子产生强烈的铝晶格压缩，同时具有足够大的共价半径。此外，每个W和Re原子均与周围的12个Al原子形成稳定的化学键。结果，W和Re掺杂剂牢固地结合了Al原子，从而显着增加了空位形成的能量并抑制了氢致脆化的过程。使用密度泛函理论计算了最耐氢的铝化合物WReAl ₂₄的主要机械性能。