Abstract
Designing low-energy interface structures is crucial in growth and coarsening studies of Al2Cu (θ′) precipitates. Given new experimental insights into the θ′/Al system, we use Density Functional Theory (DFT) calculations to investigate the energetics of the coherent (001)θ′//(001)Al and semi-coherent (010)θ′//(010)Al interfaces. We find that the recently proposed occupancy of interstitial Cu atoms at the coherent interface by Bourgeois et al. increases interfacial energy, and hence, is likely due to kinetic effects. For the semi-coherent interface, the semi-coherent interfacial energy does not significantly depend on interfacial configurations or misfit strains up to 10-unit cells of Al.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 99-103 |
| Number of pages | 5 |
| Journal | Scripta Materialia |
| Volume | 159 |
| DOIs | |
| State | Published - Jan 15 2019 |
Funding
K. K. acknowledges support from the US Department of Energy under award number DE-EE0006082. Portions of this work were supported by The Center for Hierarchical Materials Design (CHiMaD), Dept. of Commerce, NIST under award number 70NANB14H012. We gratefully acknowledge the computing resources from Quest high performance facility. K. K. acknowledges support from the US Department of Energy under award number DE-EE0006082 . Portions of this work were supported by The Center for Hierarchical Materials Design (CHiMaD), Dept. of Commerce, NIST under award number 70NANB14H012 . We gratefully acknowledge the computing resources from Quest high performance facility.
Keywords
- Al-Cu
- Aluminum alloys
- First-principles calculation
- Interfacial energy
- θ′ precipitate
ASJC Scopus subject areas
- General Materials Science
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
- Metals and Alloys