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research article

Neural network potential for Al-Mg-Si alloys

Kobayashi, Ryo
•
Giofre, Daniele
•
Junge, Till
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2017
Physical Review Materials

The 6000 series Al alloys, which include a few percent of Mg and Si, are important in automotive and aviation industries because of their low weight, as compared to steels, and the fact their strength can be greatly improved through engineered precipitation. To enable atomistic-level simulations of both the processing and performance of this important alloy system, a neural network (NN) potential for the ternary Al-Mg-Si has been created. Training of the NN uses an extensive database of properties computed using first-principles density functional theory, including complex precipitate phases in this alloy. The NN potential accurately reproduces most of the pure Al properties relevant to the mechanical behavior as well as heat of solution, solute-solute, and solute-vacancy interaction energies, and formation energies of small solute clusters and precipitates that are required for modeling the early stage of precipitation and mechanical strengthening. This success not only enables future detailed studies of Al-Mg-Si but also highlights the ability of NN methods to generate useful potentials in complex alloy systems.

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Type
research article
DOI
10.1103/PhysRevMaterials.1.053604
Web of Science ID

WOS:000416590800002

Author(s)
Kobayashi, Ryo
Giofre, Daniele
Junge, Till
Ceriotti, Michele
Curtin, William A.
Date Issued

2017

Publisher

Amer Physical Soc

Published in
Physical Review Materials
Volume

1

Issue

5

Article Number

053604

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
SCI-STI-JVH  
Available on Infoscience
January 15, 2018
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/143914
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