Atomic scale friction studies on single crystal GaAs using AFM and molecular dynamics simulation

Fan, Pengfei and Goel, Saurav and Luo, Xichun and Upadhyaya, Hari M (2021) Atomic scale friction studies on single crystal GaAs using AFM and molecular dynamics simulation. Nanomanufacturing and Metrology, 5 (1). pp. 39-49. ISSN 2520-8128 (

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This paper provides a fresh perspective and new insights into nanoscale friction by investigating it through molecular dynamics (MD) simulation and atomic force microscope (AFM) nanoscratch experiments. This work considered gallium arsenide, an important III–V direct bandgap semiconductor material residing in the zincblende structure, as a reference sample material due to its growing usage in 5G communication devices. In the simulations, the scratch depth was tested as a variable in the fine range of 0.5–3 nm to understand the behavior of material removal and to gain insights into the nanoscale friction. Scratch force, normal force, and average cutting forces were extracted from the simulation to obtain two scalar quantities, namely, the scratch cutting energy (defined as the work performed to remove a unit volume of material) and the kinetic coefficient of friction (defined as the force ratio). A strong size effect was observed for scratch depths below 2 nm from the MD simulations and about 15 nm from the AFM experiments. A strong quantitative corroboration was obtained between the specific scratch energy determined by the MD simulations and the AFM experiments, and more qualitative corroboration was derived for the pile-up and the kinetic coefficient of friction. This conclusion suggests that the specific scratch energy is insensitive to the tool geometry and the scratch speed used in this investigation. However, the pile-up and kinetic coefficient of friction are dependent on the geometry of the tool tip.


Fan, Pengfei, Goel, Saurav, Luo, Xichun ORCID logoORCID: and Upadhyaya, Hari M;