Nanoscale friction behavior and deformation during copper chemical mechanical polishing process

TTB Ngo and VT Nguyen and TH Fang, JOURNAL OF MOLECULAR MODELING, 29, 293 (2023).

DOI: 10.1007/s00894-023-05699-x

Context The mechanical characteristics and deformation behavior of Cu material under the nanoscratching through a diamond tooltip on the workpiece are studied using molecular dynamics (MD) simulation. Effects of scratching velocity, scratching depth, workpiece temperature, and grain size on the total force, shear strain, pile-up, shear stress, workpiece temperature, and phase transformation are investigated. The results reveal that increasing the scratching velocity leads to higher oscillation in total force, greater shear strain and shear stress, higher pile-up on the workpiece surface, and higher workpiece temperatures. The effect of the scratching velocity on phase transformation shows that most of the dislocation is a transformation structure from the FCC structure to the HCP, BCC, and other structures in all workpieces during the nanoscratching process. In addition, with increasing the scratching depth, material pile-up becomes more prominent, consequently elevating the contact area between the diamond tooltip and the workpiece, which simultaneously leads to an increase in total force, shear strain, pile-up, shear stress, and workpiece temperature. The MD simulation results revealed that the subsurface region of nanoscratched Cu single-crystal experiences the formation of stacking faults, vacancy defects, and cluster vacancies. In studying the effect of workpiece temperature, the results show that higher temperatures lead to the decline of scratching force, high plastic deformation, increased shear strain and stress, lower pile-up height, and high transition from the FCC structure to both other and BCC structures. For polycrystalline structures, the force curves occur in the oscillation state in all cases of different grain sizes because of the dislocation deformation during the cutting process. The maximum force decreases with diminishing grain size, attributed to the inverse Hall-Petch relation. As the grain size increases, leading to a decrease in the shear strain, stress, and an uneven pile up; also, the HCP structure rises with decreasing grain boundary and the partial dislocation and stacking fault mobilize inside grains.Methods By using molecular dynamics (MD) simulation based on the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software, all molecular interactions were described by the Lennard-Jones (LJ) and embedded atom method (EAM) potentials. In order to mitigate the effects of temperature fluctuations, the system employs an isothermal and isobaric (NPT) ensemble for precise temperature control. The temperature was set as 300 K and the time step was 1 fs (femtosecond).

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