Journal article
Substitutional C on B sites in AlLiB14
Journal of physics. Condensed matter, Vol.25(22), pp.225502-225502
05/14/2013
Handle:
https://hdl.handle.net/2376/103312
PMID: 23673381
Abstract
The effect of C substitution in the AlLiB14 lattice is examined using first-principles methods. The inter-icosahedra B site is found to be the most favorable B site for C substitution and the formation energy is predicted to be 1.7 eV in B-rich conditions. Substituting C does not affect the band gap, nor does it introduce defect states to the gap. An ideal brittle cleavage model is used to study the impact of C doping on the mechanical properties of AlLiB14, and it is concluded that introducing C to the crystal decreases the ideal fracture strength by 3.3 GPa, which is about a 12% reduction in overall strength.
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Details
- Title
- Substitutional C on B sites in AlLiB14
- Creators
- L F Wan - Iowa State University Department of Material Science and Engineering, Ames, IA 50011, USAS P Beckman - Iowa State University Department of Material Science and Engineering, Ames, IA 50011, USA
- Publication Details
- Journal of physics. Condensed matter, Vol.25(22), pp.225502-225502
- Academic Unit
- Mechanical and Materials Engineering, School of
- Publisher
- IOP Publishing
- Number of pages
- 5
- Identifiers
- 99900546511301842
- Language
- English
- Resource Type
- Journal article