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Prediction of Nanoscale Friction for Two-Dimensional Materials Using a Machine Learning Approach

Tribology Letters volume 68, Article number: 57 (2020) Cite this article

Abstract

Several two-dimensional (2D) materials such as graphene, molybdenum disulfide, or boron nitride are emerging as alternatives for lubrication additives to control friction and wear at the interface. On the other hand, the initiative to accelerate materials discovery through data-driven computational methods has identified numerous novel topologies and families of 2D materials that can potentially be designed as low-friction additives. Hence, generating a structure–property (friction) correlations for 2D material-based additives that present a large variation in atomic composition is the next big challenge. Herein, we present a machine learning (ML) method using the Bayesian modeling and transfer learning approach to predict the maximum energy barrier (MEB) of the potential surface energy (correlated to intrinsic friction) of ten different 2D materials that were previously unexplored for their tribological properties. The descriptors (or properties) required to train the ML model with high accuracy are identified by taking into account the established physical models for dissipation in 2D materials. As a result, a difference of less than 8% in MEB values as predicted via the ML model presented here and the PES profiles generated using molecular dynamics simulations, for a select few 2D materials, was obtained. The model also enabled the identification of material properties that present the highest sensitivity to the corrugated potential, hence enabling the development of design routes for the synthesis of 2D materials with optimal tribological properties.

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Authors and Affiliations

  1. Department of Material Design and Innovation, University At Buffalo, Buffalo, NY, 14260, USA

    Behnoosh Sattari Baboukani, Kristofer G. Reyes & Prathima C. Nalam

  2. Department of Mechanical and Manufacturing Engineering, Miami University, Oxford, OH, 45056, USA

    Zhijiang Ye

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  1. Behnoosh Sattari Baboukani
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  2. Zhijiang Ye
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Appendix

Appendix

See Tables 2 and 3.

Table 2 Definitions of the descriptors selected based on the physical models developed to estimate dissipation in 2D materials
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Table 3 Quantified values for the properties impacting PES for fifteen 2D materials, as obtained from the literature
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Sattari Baboukani, B., Ye, Z., G. Reyes, K. et al. Prediction of Nanoscale Friction for Two-Dimensional Materials Using a Machine Learning Approach. Tribol Lett 68, 57 (2020). https://doi.org/10.1007/s11249-020-01294-w

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Keywords

  • Van der waals
  • Potential energy surface
  • Friction
  • 2D materials
  • Transfer learning
  • Bayesian model
  • Maximum energy barrier