科研之友
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摘要
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.
- 出版日期2013-6-5
