A molecular dynamics study of 3C‐SiC/epoxy nanocomposite as a metal‐free friction material

Abstract The tribological, mechanical, and thermal properties of an epoxy crosslinking network incorporated with 3C‐SiC nanoparticles, serving as a metal‐free friction material were investigated by molecular dynamics simulations. The considered models encompass pure epoxy materials with 35%, 50%, 65%, and 80% crosslinking degrees, as well as 3C‐SiC/epoxy composite materials at the same crosslinking levels. Glass transition temperature ( T g ) of the eight models was analyzed, and the result shows augmenting crosslinking density and addition of 3C‐SiC nanofillers improve T g of all models. Fractional free volume of each model was quantified to reflect the features of epoxy materials and influence the properties at the atomic scale. Frictional force, normal force, and coefficient of friction (COF) were calculated to elucidate the tribological performance of the epoxy‐based materials. The introduction of 3C‐SiC nanofillers reduces COF. With nanofillers, higher crosslinking degree brings lower COF except 80% crosslinking degree, while without nanofillers, higher COFs are obtained with 35% and 80% crosslinking degrees. 3C‐SiC/epoxy composite with heightened crosslinking degree demonstrates superior Young's modulus, elevated tensile stress, and relatively smaller strain. Thermal conductivity analysis highlights the positive impact of both increased crosslinking density and incorporation of 3C‐SiC nanofillers on heat transfer. Temperature elevation further enhances thermal conductivity.