We investigated the segregation of H, O, N and C at the grain boundaries (GBs) in molybdenum using ab initio calculations. These light elements have the short-distance interactions with GBs and show the preferential to segregate around GBs. The most energetically favorable trapping sites were found to locate right at the open space of boundaries. Such segregation is associated with the low electron density at the GBs, where the segregation energy is the lowest. Our studies would help understand the possible strengthening or weakening caused by impurities in molybdenum.

中文翻译：

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间隙光元素在钼晶界的偏析

我们使用从头算计算研究了钼中晶界（GBs）处H，O，N和C的偏析。这些轻元素与GB具有短距离的相互作用，并显示出在GB周围分离的倾向。发现在能量上最有利的诱捕位点位于边界的开放空间处。这种偏析与GBs处的低电子密度有关，其中GB的偏析能最低。我们的研究将有助于了解钼杂质可能引起的强化或减弱。