Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals

P Rajak and A Mishra and CY Sheng and S Tiwari and RK Kalia and A Nakano and P Vashishta, APPLIED PHYSICS LETTERS, 112, 211604 (2018).

DOI: 10.1063/1.5025936

Anisotropic frictional response and corresponding heating in cyclotrimethylene-trinitramine molecular crystals are studied using molecular dynamics simulations. The nature of damage and temperature rise due to frictional forces is monitored along different sliding directions on the primary slip plane, (010), and on non-slip planes, (100) and (001). Correlations between the friction coefficient, deformation, and frictional heating are established. We find that the friction coefficients on slip planes are smaller than those on non-slip planes. In response to sliding on a slip plane, the crystal deforms easily via dislocation generation and shows less heating. On non-slip planes, due to the inability of the crystal to deform via dislocation generation, a large damage zone is formed just below the contact area, accompanied by the change in the molecular ring conformation from chair to boat/half-boat. This in turn leads to a large temperature rise below the contact area. Published by AIP Publishing.

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