Interfacial Bonding Controls Friction in Diamond-Rock Contacts

JS Bhamra and JP Ewen and CA Latorre and JAR Bomidi and MW Bird and N Dasgupta and ACT van Duin and D Dini, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18395-18408 (2021).

DOI: 10.1021/acs.jpcc.1c02857

Understanding friction at diamond-rock interfaces is crucial to increase the energy efficiency of drilling operations. Harder rocks usually are usually more difficult to drill; however, poor performance is often observed for polycrystalline diamond compact (PDC) bits on soft calcite- containing rocks, such as limestone. Using macroscale tribometer experiments with a diamond tip, we show that soft limestone rock (mostly calcite) gives much higher friction coefficients compared to hard granite (mostly quartz) in both humid air and aqueous environments. To uncover the physicochemical mechanisms that lead to higher kinetic friction at the diamond-calcite interface, we employ nonequilibrium molecular dynamics simulations (NEMD) with newly developed reactive force field (ReaxFF) parameters. In the NEMD simulations, higher friction coefficients are observed for calcite than quartz when water molecules are included at the diamond-rock interface. We show that the higher friction in water-lubricated diamond-calcite than diamond-quartz contacts is due to increased interfacial bonding in the former. For diamond-calcite, the interfacial bonds mostly form through chemisorbed water molecules trapped between the tip and the substrate, while mainly direct tip-surface bonds form inside diamond-quartz contacts. For both rock types, the rate of interfacial bond formation increases exponentially with pressure, which is indicative of a stress-augmented thermally activated process. The friction force is shown to be linearly dependent on the number of interfacial bonds during steady-state sliding. The agreement between the friction behavior observed in the NEMD simulations and tribometer experiments suggests that interfacial bonding also controls diamond-rock friction at the macroscale. We anticipate that the improved fundamental understanding provided by this study will assist in the development of bit materials and coatings to minimize friction by reducing diamond-rock interfacial bonding.

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