Ion channeling experiment and ab-initio density functional theory (DFT) calculations are used to study O interactions with interstitial and vacancy clusters in Fe and FeCr alloy. Chromium and O¹⁸ ions are implanted at the same depth in a Fe crystal and annealed at 400 °C. Lattice location of O¹⁸ is found to be tetrahedral interstitial site by nuclear reaction analysis (NRA)/channeling and Cr is found at substitutional site with small displacement by particle induced X-ray emission (PIXE)/channeling experiment. DFT calculations predict similar sites of O¹⁸ and Cr for trapping in self-interstitial clusters. On the other hand, O¹⁸ is implanted in a Fe15at%Cr alloy and annealed at 400 °C. The O¹⁸ is found to be displaced 0.6 Å along <100> from the octahedral interstitial site in FeCr alloy. DFT calculations predict similar lattice location of O for trapping in vacancy clusters. The Cr atoms show strong influence on the O trapping at defects in FeCr alloy.

离子通道实验和从头算密度函数理论（DFT）计算用于研究Fe和FeCr合金中O与间隙和空位团簇的相互作用。铬和O ¹⁸离子以相同的深度注入到Fe晶体中，并在400°C退火。通过核反应分析（NRA）/通道法发现O ^18的晶格位置为四面体间隙位点，而通过粒子诱导X射线发射（PIXE）/通道法实验发现Cr位于置换位点且位移很小。DFT计算预测，O ¹⁸和Cr的相似位点会困在自填隙簇中。另一方面，将O ¹⁸注入Fe15at％Cr合金中并在400°C下退火。O ¹⁸被发现从FeCr合金的八面体间隙位置沿<100>位移了0.6Å。DFT计算可预测O的相似晶格位置，以捕获空位簇。Cr原子对FeCr合金中缺陷处的O捕获表现出强烈的影响。