Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1599365 | Acta Metallurgica Sinica (English Letters) | 2007 | 4 Pages |
Abstract
The ab initio method has been performed to explore the elastic and optical properties of Al3Sc compound, based on a plane wave pseudopotential method. It can be seen that the calculated equilibrium lattice parameter and elastic constants are in reasonable agreement with the previous experimental data. The elastic constants satisfy the requirement for mechanical stability in the cubic structure of the Al3Sc compound. The optical property calculations show that a strong absorptive peak exists from 0 - 15eV and a relative small absorptive peak exists around 30eV. The form is caused by the optical transitions between high s, p, and d bands, and the latter results from the optical transitions from high s, p, and d bands to the low 2p band.
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
M. Song, D.H. Xiao,