Published October 14, 2020 | Version v3
Dataset Open

Machine learning for metallurgy: a neural network potential for Al-Cu

  • 1. Institute of Mechanical Engineering, École Polytechnique Fédérale de Lausanne, CH-1015, Vaud, Switzerland

* Contact person

Description

High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic-scale phenomena, particularly during early-stage nucleation and growth. Atomistic modeling using interatomic potentials is a desirable tool for understanding the detailed phenomena involved in precipitation and strengthening, which requires length and time scales far larger than those accessible by first-principles methods. Current interatomic potentials for alloys are not, however, sufficiently accurate for such studies. Here, a family of neural-network potentials (NNPs) for the Al-Cu system is presented as a first example of a machine-learning potential that can achieve near-first-principles accuracy for many different metallurgically-important aspects of this alloy. High fidelity predictions of intermetallic compounds, elastic constants, dilute solid-solution energetics, precipitate/matrix interfaces, generalized stacking fault energies, and surfaces for slip in matrix and precipitates, antisite defect energies, and other quantities, are shown. The NNPs also capture the subtle entropically-induced transition between θ' and θ at temperatures around 600K. Many comparisons are made with the state-of-the-art Angular-Dependent Potential for Al-Cu, demonstrating the significant quantitative benefit of a machine-learning approach. A preliminary kinetic Monte Carlo study shows the NNP to predict the emergence of GP zones in Al 4%Cu at T=300K in agreement with experiments. The NNP shows some significant transferability to defects and properties outside the structures used to develop the NNP but also shows some errors, highlighting that the use of any interatomic potential requires careful validation in application to specific metallurgical problems of interest.

Files

File preview

files_description.md

All files

Files (40.8 GiB)

Name Size
md5:265b24ba75fc6c67c763b67680b92d54
617 Bytes Preview Download
md5:11db54839d0f1dd0cc26662faa4ea1a0
40.7 GiB Download
md5:c5d92750d28eebe0c6100b9bb708d9ad
4.6 MiB Download
md5:85caa1e8a850ef614aa756024b2344ad
2.1 MiB Download
md5:29417bb86d6b0c861d395f22013e8911
93.1 MiB Download
md5:dfa21b3648e64f7ef86ded95f2e4753a
2.0 MiB Download
md5:33c605baa8ca6bb83ae934b961276128
4.5 KiB Preview Download

References

Journal reference (Paper corresponding with the data)
D. Marchand, A. Jain, A. Glensk, and W. A. Curtin, Physical Review Materials, 4, 1-21 (2020), doi: 10.1103/PhysRevMaterials.4.103601