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  4. Ab initio Modelling of the Early Stages of Precipitation in Al-6000 Alloys
 
research article

Ab initio Modelling of the Early Stages of Precipitation in Al-6000 Alloys

Giofré, Daniele  
•
Junge, Till  
•
Curtin, William  
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2017
Acta Materialia

Age hardening induced by the formation of (semi)-coherent precipitate phases is crucial for the processing and final properties of the widely used Al-6000 alloys. Early stages of precipitation are particularly important from the fundamental and technological side, but are still far from being fully understood. Here, an analysis of the energetics of nanometric precipitates of the meta-stable β'' phases is performed, identifying the bulk, elastic strain and interface energies that contribute to the stability of a nucleating cluster. Results show that needle-shape precipitates are unstable to growth even at the smallest size β'' formula unit, i.e. there is no energy barrier to growth. The small differences between different compositions points toward the need for the study of possible precipitate/matrix interface reconstruction. A classical semi-quantitative nucleation theory approach including elastic strain energy captures the trends in precipitate energy versus size and composition. This validates the use of mesoscale models to assess stability and interactions of precipitates. Studies of smaller 3D clusters also show stability relative to the solid solution state, indicating that the early stages of precipitation may be diffusion-limited. Overall, these results demonstrate the important interplay among composition-dependent bulk, interface, and elastic strain energies in determining nanoscale precipitate stability and growth.

  • Details
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Type
research article
DOI
10.1016/j.actamat.2017.08.017
Web of Science ID

WOS:000413879800025

Author(s)
Giofré, Daniele  
Junge, Till  
Curtin, William  
Ceriotti, Michele  
Date Issued

2017

Publisher

Elsevier

Published in
Acta Materialia
Volume

140

Start page

240

End page

249

Subjects

Ab initio simulations

•

Aluminum alloys

•

Precipitation

•

Nucleation

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LAMMM  
Available on Infoscience
October 3, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/140962
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