| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7913329 | Scripta Materialia | 2015 | 4 Pages |
Abstract
We investigate the solubility of zirconium and silicon in molybdenum using a supercell approach within the framework of electronic density-functional theory. The heat of solution is calculated for various supercells and an extrapolation procedure is applied to correct for finite-size effects. An analysis of size (lattice distortion) and chemical (bond strength) contributions to the heat of solution is applied to explain different solubility limits of Zr and Si. The charge redistribution around substitutionals is quantitatively estimated using a Bader charge analysis.
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
O. Lenchuk, J. Rohrer, K. Albe,