Energetics of native defects, solute partitioning, and interfacial energy of Q precipitate in Al-Cu-Mg-Si alloys
Abstract
The compound Al3Cu2Mg9Si7, is known as the Q-phase and forms as a thermodynamically stable precipitate during aging in the quaternary Al-Cu-Mg-Si system. We perform atomic-scale density functional theory (DFT) calculations of defect properties, solute partitioning, and interfacial stability of the Al3Cu2Mg9Si7 (Q) precipitate. We find: (i) simple native point defect (i.e., vacancies and anti-sites) thermodynamics can partially explain the experimentally observed off-stoichiometry, such as the observed variation of compositions, Al3+δCu2Mg9-δSi7 (Mg-deficient and Al-rich) in experiment. (ii) Calculated solute-partitioning energies of common solutes allow us to define general rules for site-preference in the Q-phase in terms of electronic structure and atomic radius. To validate our DFT predictions, we perform atom-probe tomography (APT) experiments for six-different elements (Zn, Ni, Mn, Ti, V, and Zr). The results show that the partitioning behavior of solutes Ni, Zn, and Mn are consistent with DFT predictions, but the transition elements (Ti, V, and Zr), which are anomalously slow diffusers in Al, partition to the Q-phase in constrast to DFT partitioning energies. (iii) For the low energy interface ($$11\bar{2}$$)Q//(510)Al observed in needle shaped Q-precipitate, we survey various terminations and orientations and derive a low-energy interfacial structure. Here we find this low-energy interfacial model has Cu atoms nearest to the interface, which is in agreement with previous literature on Cu interfacial segregation at the Q'//α-Al interface. The computed interfacial energy (0.52 J/m2) and the corresponding structure will be useful input to future multi-scale modeling of microstructural evolution.
- Authors:
-
[1];
- Northwestern University, Evanston, IL (United States)
- Northwestern University, Evanston, IL (United States); General Motors, Warren Technical Center, Warren, MI (United States)
- General Motors, Warren Technical Center, Warren, MI (United States)
- Publication Date:
- Research Org.:
- General Motors LLC, Detroit, MI (United States); Northwestern Univ., Evanston, IL (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE); Beijing International Aeronautical Materials Corp. (BIAM); National Institute of Science and Technology (NIST); USDOE Office of Science (SC); National Science Foundation (NSF); US Department of the Navy, Office of Naval Research (ONR)
- OSTI Identifier:
- 1537911
- Alternate Identifier(s):
- OSTI ID: 1548235
- Grant/Contract Number:
- EE0006082; AC02-05CH11231; 70NANB14H012; DMR 0420532; N00014-0400798; N00014-0610539
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 154; Journal Issue: C; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; first-principles calculation; density functional theory; DFT; atom-probe tomography; APT; aluminum alloys; Q-phase precipitates
Citation Formats
Kim, Kyoungdoc, Bobel, Andrew, Brajuskovic, Vuk, Zhou, Bi-Cheng, Walker, Mike, Olson, G. B., and Wolverton, C. Energetics of native defects, solute partitioning, and interfacial energy of Q precipitate in Al-Cu-Mg-Si alloys. United States: N. p., 2018.
Web. doi:10.1016/j.actamat.2018.05.031.
Kim, Kyoungdoc, Bobel, Andrew, Brajuskovic, Vuk, Zhou, Bi-Cheng, Walker, Mike, Olson, G. B., & Wolverton, C. Energetics of native defects, solute partitioning, and interfacial energy of Q precipitate in Al-Cu-Mg-Si alloys. United States. https://doi.org/10.1016/j.actamat.2018.05.031
Kim, Kyoungdoc, Bobel, Andrew, Brajuskovic, Vuk, Zhou, Bi-Cheng, Walker, Mike, Olson, G. B., and Wolverton, C. Tue .
"Energetics of native defects, solute partitioning, and interfacial energy of Q precipitate in Al-Cu-Mg-Si alloys". United States. https://doi.org/10.1016/j.actamat.2018.05.031. https://www.osti.gov/servlets/purl/1537911.
@article{osti_1537911,
title = {Energetics of native defects, solute partitioning, and interfacial energy of Q precipitate in Al-Cu-Mg-Si alloys},
author = {Kim, Kyoungdoc and Bobel, Andrew and Brajuskovic, Vuk and Zhou, Bi-Cheng and Walker, Mike and Olson, G. B. and Wolverton, C.},
abstractNote = {The compound Al3Cu2Mg9Si7, is known as the Q-phase and forms as a thermodynamically stable precipitate during aging in the quaternary Al-Cu-Mg-Si system. We perform atomic-scale density functional theory (DFT) calculations of defect properties, solute partitioning, and interfacial stability of the Al3Cu2Mg9Si7 (Q) precipitate. We find: (i) simple native point defect (i.e., vacancies and anti-sites) thermodynamics can partially explain the experimentally observed off-stoichiometry, such as the observed variation of compositions, Al3+δCu2Mg9-δSi7 (Mg-deficient and Al-rich) in experiment. (ii) Calculated solute-partitioning energies of common solutes allow us to define general rules for site-preference in the Q-phase in terms of electronic structure and atomic radius. To validate our DFT predictions, we perform atom-probe tomography (APT) experiments for six-different elements (Zn, Ni, Mn, Ti, V, and Zr). The results show that the partitioning behavior of solutes Ni, Zn, and Mn are consistent with DFT predictions, but the transition elements (Ti, V, and Zr), which are anomalously slow diffusers in Al, partition to the Q-phase in constrast to DFT partitioning energies. (iii) For the low energy interface ($11\bar{2}$)Q//(510)Al observed in needle shaped Q-precipitate, we survey various terminations and orientations and derive a low-energy interfacial structure. Here we find this low-energy interfacial model has Cu atoms nearest to the interface, which is in agreement with previous literature on Cu interfacial segregation at the Q'//α-Al interface. The computed interfacial energy (0.52 J/m2) and the corresponding structure will be useful input to future multi-scale modeling of microstructural evolution.},
doi = {10.1016/j.actamat.2018.05.031},
journal = {Acta Materialia},
number = C,
volume = 154,
place = {United States},
year = {Tue May 15 00:00:00 EDT 2018},
month = {Tue May 15 00:00:00 EDT 2018}
}
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