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Metallic friction materials currently used in industry may adversely impact the environment. Substitutions for metals in friction materials, on the other hand, can introduce operational safety issues and other unforeseeable problems such as thermal-mechanical instabilities. In this work, a molecular dynamics model has been developed for investigating the effects of material composition, density, and surface asperities on the tribological properties of inorganic 3C-SiC under various contact conditions at the atomic level. Predictions on the following results have been made: (1) elastic modulus, (2) tensile strength, (3) thermal conductivity, and (4) friction coefficient. The research findings can help improve the design of metal-free friction materials against thermal-mechanical failures. Parametric studies were performed by varying a number of conditions including (1) ambient temperature, (2) sliding speed, (3) crystal orientation, (4) asperity size, (5) degree of asperity intersection, (6) types of loading, and (7) surface contact. Plastic deformation and material transfer were successfully modeled between two sliding pairs. Some of the computational results were validated against existing experimental data found in the literature. The evaluation of wear rate was also incorporated. The model can easily be extended to deal with other nonmetallic friction composites.