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.
| Language | English (US) |
|---|---|
| Pages | 99-103 |
| Number of pages | 5 |
| Journal | Scripta Materialia |
| Volume | 159 |
| DOIs | |
| State | Published - Jan 15 2019 |
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Keywords
- Al-Cu
- Aluminum alloys
- First-principles calculation
- Interfacial energy
- θ′ precipitate
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
Cite this
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Interfacial stability of θ′/Al in Al-Cu alloys. / Kim, Kyoungdoc; Zhou, Bi Cheng; Wolverton, Christopher M.
In: Scripta Materialia, Vol. 159, 15.01.2019, p. 99-103.Research output: Contribution to journal › Article
TY - JOUR
T1 - Interfacial stability of θ′/Al in Al-Cu alloys
AU - Kim, Kyoungdoc
AU - Zhou, Bi Cheng
AU - Wolverton, Christopher M
PY - 2019/1/15
Y1 - 2019/1/15
N2 - 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.
AB - 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.
KW - Al-Cu
KW - Aluminum alloys
KW - First-principles calculation
KW - Interfacial energy
KW - θ′ precipitate
UR - http://www.scopus.com/inward/record.url?scp=85053448742&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85053448742&partnerID=8YFLogxK
U2 - 10.1016/j.scriptamat.2018.09.018
DO - 10.1016/j.scriptamat.2018.09.018
M3 - Article
VL - 159
SP - 99
EP - 103
JO - Scripta Materialia
T2 - Scripta Materialia
JF - Scripta Materialia
SN - 1359-6462
ER -