Mechanical evaluation of bidirectional surface deformation in contact between nanometer-sized carbon particle and copper substrate: A molecular dynamics approach

B Goh and J Choi, SURFACES AND INTERFACES, 26, 101388 (2021).

DOI: 10.1016/j.surfin.2021.101388

In this work, we investigate the subsurface mechanical behavior of a diamond-structured nanocarbon particle (dNP) and a copper substrate (CS) at nanocontact using molecular dynamic (MD) simulations of indentation and scratching processes. An individual interatomic force field is assigned for each atomic pair for the precise evaluation of the subsurface of both the dNP and the CS. In addition, the bidirectional distribution of deformation energy is examined with the surface deformation of both the dNP and the CS is allowed. The bidirectional distribution of deformation energy is presented as an increment of the potential energy of the CS and the periodic motion of carbon atoms. Furthermore, considering a continuum volume element within the subsurface of the CS with a comprehensive representation of the mechanical deformation distribution by the MD simulations, we propose a methodology for dealing with nanoscale contacts in the classical mechanics of materials considering the discrete deformation gradient in all-atom detail. A preference of the translational direction of the dNP suggests an underlying analysis technique in evaluation of nanocontact- induced subsurface deformation for a precise mechanical design of the nanoscale contact problems.

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