Elastic Properties and Electronic Structure of L12 (Al,Si)3Sc
The method of ultrasoft pseudopotential within the generalized gradient approximation has been employed to study the elastic constants and electronic structure of (Al,Si)3Sc precipitate with L12 structure in Al-base alloys. Based on the calculated results, the elastic properties of (Al,Si)3Sc precipitate were investigated. The Young’s and shear modulus of the polycrystals for (Al,Si)3Sc precipitate were calculated using Voigt-Reuss-Hill averaging scheme. The calculated results of elastic properties showed that the (Al,Si)3Sc precipitate has a strengthening effect in the Al matrix, owing to the larger shear modulus differences between (Al,Si)3Sc and Al matrix. The calculated results also showed that (Al,Si)3Sc precipitate is brittle in nature.
Xiaoming Sang, Pengcheng Wang, Liqun Ai, Yungang Li and Jinglong Bu
Q. Yao "Elastic Properties and Electronic Structure of L12 (Al,Si)3Sc", Advanced Materials Research, Vols. 284-286, pp. 1987-1990, 2011