https://doi.org/10.1140/epjp/s13360-025-06986-7
Regular Article
Comparative analysis of classical and machine learning models for predicting the mechanical properties of pristine and defective 2D coinage metals
School of Mechanical Engineering, College of Engineering, University of Tehran, Tehran, Iran
Received:
15
April
2025
Accepted:
21
October
2025
Published online:
3
November
2025
The recent synthesis of the hexagonal gold monolayer provides new opportunities to investigate the mechanical properties of free-standing single-layer metals. To overcome the limitations of conventional interatomic potentials such as the Embedded Atom Method (EAM) and Reactive Force Field (ReaxFF) in describing 2D systems due to their bulk-oriented parameterization, this study employs advanced machine learning interatomic potentials (MLIPs), specifically Gaussian approximation potential, to examine the stability, mechanical properties, and fracture behavior of pristine and defective 2D copper, silver, and gold. The excellent accuracy of MLIP-based results is validated by comparing them with DFT calculations, yielding an accuracy of more than 95%. According to the results, the highest value of modulus of elasticity is related to the copper nanosheet with a value of 265/250 GPa in the y/x directions. Also, the highest ultimate tensile strength (UTS) in 300 K is observed in the copper nanosheet, equaling 18/13 GPa along the y/x directions. The ability of pristine and defective copper nanosheets to outperform their counterparts across all investigated properties makes this 2D hexagonal structure a promising candidate for future experimental synthesis.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-025-06986-7.
Copyright comment Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
