Molecular dynamics simulation and experimental investigation of structural transformation and graphitization in diamond during friction

CC Wang and X Song and XT Shen and FH Sun, COMPUTATIONAL MATERIALS SCIENCE, 184, 109862 (2020).

DOI: 10.1016/j.commatsci.2020.109862

Molecular dynamics simulation of friction is conducted by sliding SiC hemisphere on diamond bulk. The mechanism of structural transformation and graphitization occurred on diamond surface is investigated, and its dependence on load pressure, temperature and sliding velocity are analyzed. The analyzation of radial distribution function g(r) proves graphitization occurrence of diamond. Contrast results show temperature and stress both promote formation of sp(2)-hybridized phase while sliding velocity changing brings no difference in amount of phase transformation. Furthermore, existence and change of stress are the key factors to structural transformation and graphitization. Finally, actual friction test with different loading force is carried out. The comparative Raman results give evidence that more graphite content is detected in the friction test with higher loading force of 7 N than that with loading force of 2 N.

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