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Stability of Cu-precipitates in Al-Cu alloys
Please always quote using this URN: urn:nbn:de:bvb:20-opus-176866
- We present first principle calculations on formation and binding energies for Cu and Zn as solute atoms forming small clusters up to nine atoms in Al-Cu and Al-Zn alloys. We employ a density-functional approach implemented using projector-augmented waves and plane wave expansions. We find that some structures, in which Cu atoms are closely packed on {100}-planes, turn out to be extraordinary stable. We compare the results with existing numerical or experimental data when possible. We find that Cu atoms precipitating in the form ofWe present first principle calculations on formation and binding energies for Cu and Zn as solute atoms forming small clusters up to nine atoms in Al-Cu and Al-Zn alloys. We employ a density-functional approach implemented using projector-augmented waves and plane wave expansions. We find that some structures, in which Cu atoms are closely packed on {100}-planes, turn out to be extraordinary stable. We compare the results with existing numerical or experimental data when possible. We find that Cu atoms precipitating in the form of two-dimensional platelets on {100}-planes in the fcc aluminum are more stable than three-dimensional structures consisting of the same number of Cu-atoms. The preference turns out to be opposite for Zn in Al. Both observations are in agreement with experimental observations.…
Author: | Thorsten E. M. StaabORCiD, Paola Folegati, Iris Wolfertz, Martti J. Puska |
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URN: | urn:nbn:de:bvb:20-opus-176866 |
Document Type: | Journal article |
Faculties: | Fakultät für Chemie und Pharmazie / Institut für Funktionsmaterialien und Biofabrikation |
Language: | English |
Parent Title (English): | Applied Sciences |
Year of Completion: | 2018 |
Volume: | 8 |
Issue: | 6 |
Pagenumber: | 1003 |
Source: | Applied Sciences 2018, 8(6):1003. DOI: 10.3390/app8061003 |
DOI: | https://doi.org/10.3390/app8061003 |
Dewey Decimal Classification: | 6 Technik, Medizin, angewandte Wissenschaften / 67 Industrielle Fertigung / 670 Industrielle Fertigung |
Tag: | DFT-LDA; Guinier-Preston zones; ab initio calculations; aluminum copper alloys; precipitates |
Release Date: | 2019/02/27 |
Collections: | Open-Access-Publikationsfonds / Förderzeitraum 2018 |
Licence (German): | CC BY: Creative-Commons-Lizenz: Namensnennung 4.0 International |