title: Energy investigation of effects of O on mechanical properties of NiAl intermetallics.
abstract: We have investigated effects of O on mechanical properties of NiAl by calculating the cleavage energy (γ(C)) and the unstable stacking fault energy (γ(us)) using a first-principles method. O is shown to reduce γ(C)/γ(us) for the [001](110) and [100](001) slip systems, indicating that the presence of O should be associated with the ductility reduction of NiAl. Further, γ(C)/γ(us) of the NiAl-O system can be increased by Cr, suggesting the possibility to suppress the negative effect of O via alloying elements.
authors.affiliation: Sino-European Institute of Aviation Engineering, Civil Aviation University of China, Tianjin 300300, People's Republic of China.
authors.forename: Xue-Lan
authors.initials: XL
authors.lastname: Hu
authors.forename: Li-Hua
authors.initials: LH
authors.lastname: Liu
authors.forename: Ying
authors.initials: Y
authors.lastname: Zhang
authors.forename: Guang-Hong
authors.initials: GH
authors.lastname: Lu
authors.forename: Tianmin
authors.initials: T
authors.lastname: Wang
mesh_terms: D000497:Alloys / Q000737:chemistry; D017607:Aluminum Compounds / Q000737:chemistry*; D009532:Nickel / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry*
chemical_list: D000497:Alloys; D017607:Aluminum Compounds; D009532:Nickel; D010100:Oxygen