The mechanical property and microscopic deformation mechanism of nanoparticle-contained graphene foam materials under uniaxial compression.

Nanoparticle-contained graphene foams have found more and more practical applications in recent years, which desperately requires a deep understanding on basic mechanics of this hybrid material. In this paper, the microscopic deformation mechanism and mechanical properties of such a hybrid material under uniaxial compression, that are inevitably encountered in applications and further affect its functions, are systematically studied by the coarse-grained molecular dynamics simulation method. Two major factors of the size and volume fraction of nanoparticles are considered. It is found that the constitutive relation of nanoparticle filled graphene foam materials consists of three parts: the elastic deformation stage, deformation with inner re-organization and the final compaction stage, which is much similar to the experimental measurement of pristine graphene foam materials. Interestingly, both the initial and intermediate modulus of such a hybrid material is significantly affected by the size and volume fraction of nanoparticles, due to their influences on the microstructural evolution. The experimentally observed 'spacer effect' of such a hybrid material is well re-produced and further found to be particle-size sensitive. With the increase of nanoparticle size, the micro deformation mechanism will change from nanoparticles trapped in the graphene sheet, slipping on the graphene sheet, to aggregation outside the graphene sheet. Beyond a critical relative particle size 0.26, the graphene-sheet-dominated deformation mode changes to be a nanoparticle-dominated one. The final microstructure after compression of the hybrid system converges to two stable configurations of the 'sandwiched' and 'randomly-stacked' one. The results should be helpful not only to understand the micro mechanism of such a hybrid material in different applications, but also to the design of advanced composites and devices based on porous materials mixed with particles.