Interatomic bonding, elastic properties, and ideal strength of transition metal aluminides: A case study for Al3(V,Ti)
- Author(s)
- Michal Jahnatek, Marian Krajci, Juergen Hafner
- Abstract
On the basis of ab initio density-functional calculations we have analyzed the character of the interatomic bonding in the intermetallic compounds Al 3(V,Ti) with the D022 and L12 structures. In all structures we found an enhanced charge density along the Al - (V,Ti) bonds, a characteristic feature of covalent bonding. The bonds in Al3V with the D022 structure are more saturated and stronger than the corresponding bonds in Al3Ti. High symmetry of the transition metal sites in the L12 structure leads to higher metalicity of alloys assuming this structure. The bond strength is quantitatively examined by tensile deformations. The ideal strength of Al3V and Al3Ti under uniaxial tensile deformation was found to be significantly higher than that of both fee Al and bee V. We investigated also the changes of the interatomic bonding in Al3V during tensile deformation. We found that the covalent interplanar Al-V bonds disappear before reaching the maximal stress. The weakening of the bonding between the atomic planes during the deformation is accompanied by a strengthening of in-plane bonding and an enhanced covalent character of the intraplanar bonds. Interplanar bonding becomes more metallic under tensile deformation. Œ2005 The American Physical Society.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Slovenian Academy of Sciences and Arts (SASA)
- Journal
- Physical Review B
- Volume
- 71
- No. of pages
- 16
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.71.024101
- Publication date
- 2005
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/interatomic-bonding-elastic-properties-and-ideal-strength-of-transition-metal-aluminides-a-case-study-for-al3vti(c7c71a79-4839-447b-b702-8aeea1bf98e4).html