Abstract
The effects of the reactive element lutetium (Lu) addition on the α-Al2O3(0001)/β-NiAl(110) interface adhesion is investigated from first-principles calculations. Our results show that Lu can improve the α-Al2O3/NiAl interface adhesion by three mechanisms: (i) trapping impurity sulfur (S) in the NiAl bulk by forming Lu-S bonds thereby reducing detrimental S segregation to the Al2O3/NiAl interface, (ii) promoting Lu segregation to the α-Al2O3/NiAl interface, thus blocking the segregation of S toward the oxide/alloy interface, (iii) enhancing the α-Al2O3/NiAl interfacial bonding strength by forming Lu-O and Lu-Ni bonds across the interface. These results rationalize the reactive element effect on the high-temperature oxidation resistance of alumina-forming alloys.
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