Abstract
The electronic structure and fracture energy characteristics of the NiAl/ Mo interface have been investigated by the full-potential linear muffin-tin orbital method. We optimized the crystal geometry of the coherent interface and calculated the ideal work of adhesion and interfacial shear energies. For the first time, based on ab-initio calculations, the structure and energy of misfit dislocations were determined within the Peierls-Nabarro model with a generalized restoring force law. The bonding at the coherent interface is found to be close to that of bulk NiAl, but the appearance of the misfit dislocations leads to a drastic weakening of the NiAl/Mo interface.
Original language | English (US) |
---|---|
Pages (from-to) | 675-682 |
Number of pages | 8 |
Journal | Acta Materialia |
Volume | 52 |
Issue number | 3 |
DOIs | |
State | Published - Feb 9 2004 |
Keywords
- Ab-initio electron theory
- Interface structure
- Nickel aluminides
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Polymers and Plastics
- Metals and Alloys