Bonding characteristics in NiAl intermetallics with O impurity: a first-principles computational tensile test.

摘要: We have performed a first-principles computational tensile test on NiAl intermetallics with O impurity along the [001] crystalline direction (110) plane to investigate strength and bonding characteristics of NiAl-O system. show that ideal is largely reduced due presence O impurity in comparison pure NiAl. The investigations atomic configuration bond-length evolution prefers bond Al, forming an O-Al cluster finally break O-Ni bonds. bonds are demonstrated be weaker than bonds, originates from such A void-like structure forms after some Ni-Al Such can act as initial nucleation or propagation path crack, thus produce large effects mechanical properties