Bonding characteristics in NiAl intermetallics with O impurity: a first-principles computational tensile test
| Autor: | Xue-Lan Hu, Ying Zhang, Guang-Hong Lu, Tianmin Wang |
|---|---|
| Rok vydání: | 2011 |
| Předmět: |
Quantitative Biology::Biomolecules
Nial Materials science Plane (geometry) Intermetallic Nucleation Condensed Matter Physics Condensed Matter::Materials Science Impurity Ultimate tensile strength Cluster (physics) General Materials Science Composite material computer Tensile testing computer.programming_language |
| Zdroj: | Journal of physics. Condensed matter : an Institute of Physics journal. 21(2) |
| ISSN: | 0953-8984 |
| Popis: | We have performed a first-principles computational tensile test on NiAl intermetallics with O impurity along the [001] crystalline direction on the (110) plane to investigate the tensile strength and the bonding characteristics of the NiAl-O system. We show that the ideal tensile strength is largely reduced due to the presence of O impurity in comparison with pure NiAl. The investigations of the atomic configuration and bond-length evolution show that O prefers to bond with Al, forming an O-Al cluster finally with the break of O-Ni bonds. The O-Ni bonds are demonstrated to be weaker than the O-Al bonds, and the reduced tensile strength originates from such weaker O-Ni bonds. A void-like structure forms after the break of the O-Ni and some Ni-Al bonds. Such a void-like structure can act as the initial nucleation or the propagation path of the crack, and thus produce large effects on the mechanical properties of NiAl. |
| Databáze: | OpenAIRE |
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