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Molecular dynamics simulations of sliding in an Fe-Cu tribopair system

Karthikeyan, S and Agrawal, A and Rigney, DA (2009) Molecular dynamics simulations of sliding in an Fe-Cu tribopair system. In: 17th International Conference on Wear of Materials, APR 19-23, Las Vegas, NV, pp. 1166-1176.

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Experimental evidence suggests that high strain rates, stresses, strains and temperatures are experienced near sliding interfaces. The associated microstructural changes are due to several dynamic an interacting phenomena. 3D non-equilibrium molecular dynamics (MD) simulations of sliding were conducted with the aim of understanding the dynamic processes taking place in crystalline tribopairs, with a focus on plastic deformation and microstructural evolution. Embedded atom potentials were employed for simulating sliding of an Fe-Cu tribopair. Sliding velocity, crystal orientation and presence of lattice defects were some of the variables in these simulations. Extensive plastic deformation involving dislocation and twin activity, dynamic recrystallization, amorphization and/or nanocrystallization, mechanical mixing and material transfer were observed. Mechanical mixing in the vicinity of the sliding interface was observed even in the Fe-Cu system, which would cluster under equilibrium conditions, hinting at the ballistic nature of the process. Flow localization was observed at high velocities implying the possible role of adiabatic heating. The presence of preexisting defects (such as dislocations and interfaces) played a pivotal role in determining friction and microstructural evolution. The study also shed light on the relationship between adhesion and plastic deformation, and friction. Comparisons with experiments suggest that such simulations can indeed provide valuable insights that are difficult to obtain from experiments.

Item Type: Conference Paper
Publication: WEAR
Publisher: Elsevier Science
Additional Information: Copyright of this article belongs to Elsevier Science.
Keywords: Molecular dynamics simulations;Tribomaterial; Nanocrystallization;Dynamic recrystallization;BCC copper
Department/Centre: Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)
Date Deposited: 15 Dec 2009 07:21
Last Modified: 19 Sep 2010 05:38
URI: http://eprints.iisc.ac.in/id/eprint/21625

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