Experimental and Numerical Atomistic Investigation of the Third Body Formation Process in Dry Tungsten/Tungsten-Carbide Tribo Couples

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The third body in tungsten/tungsten-carbide sliding systems is studied using a combination of experiments and atomistic simulations. Ex situ X-ray photoelectron spectroscopy and focused ion beam analysis of the structural and chemical changes near the surfaces reveals that sliding of tungsten against tungsten-carbide results in plastic deformation of the W surface, leading to grain refinement, and the formation of a mechanically mixed amorphous layer on the WC counter body. Molecular dynamics simulations of W/WC sliding couples exhibit the formation of a nanoscale amorphous W/WC interface. The infrequent occurrence of atomic jamming events in the interface resulted in the emission of dislocations into the W bulk and the generation of amorphous shear bands in the WC counter body in agreement with the different third bodies observed in W and WC after the experiments.

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We thank the Deutsche Forschungsgemeinschaft for financial support under contracts FI451, MO879, SCH425. TJ acknowledges support from the Academy of Finland (project number 136165). LP acknowledges support from the European Commission (Marie-Curie IOF-272619). The authors would also like to thank Diego Marchetto and Eberhard Nold for their help with the XPS investigations and the tribological tests that were performed in UHV.

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Correspondence to Pantcho Stoyanov.

Appendix: Screened W–C Potential

Appendix: Screened W–C Potential

The screened interatomic W–C potential is based on the potential by Juslin et al. [29]. To facilitate screening, we replace all cut-off functions by screening functions as detailed in Ref. [24]. In addition, we modify the bond-order function in Eq. (1) from the form employed in Ref. [29].:

$$ \begin{aligned} b_{ij} = \left( {1 + \chi_{ij} } \right)^{{ - \frac{1}{2}}} \; \\ {\text{with}}\; \\ \chi_{ij} = \mathop \sum \limits_{k \ne i,j} S_{ik} \exp \left\{ {\left[ {2\mu \left( {r_{ij} - r_{ik} } \right)} \right]^{m} } \right\}g(\theta_{ijk} ) \end{aligned} $$

Here, i, j and k denote atom indices and \( r_{ij} \), \( r_{ik} \) are the distances between the respective atoms. \( S_{ik} \) is the screening function, and \( g\left( {\theta_{ijk} } \right) \) the angular contribution to the bond-order where \( \theta_{ijk} \) is the angle spanned by the atoms ijk. In addition to the screening cutoffs and the screening function parameters (see Ref. [24]), we need to specify the parameters \( \mu \) and m from Eq. (2). Unlike Ref. [24], we use a single screening function and do not distinguish between attractive/repulsive and bond-order screening. The resulting parameters are listed in Table 1. More details on the screening procedure and the rationale behind choosing a particular \( \mu_{ijk} \) and \( m_{ijk} \) will be presented in a future study.

Table 1 Parameters for the modified W–C potential

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Stoyanov, P., Romero, P.A., Järvi, T.T. et al. Experimental and Numerical Atomistic Investigation of the Third Body Formation Process in Dry Tungsten/Tungsten-Carbide Tribo Couples. Tribol Lett 50, 67–80 (2013).

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  • Tungsten
  • Tungsten-carbide
  • Third body
  • Amorphization
  • Mechanical mixing
  • Molecular dynamics