Molecular dynamics modeling of the mechanical behavior of YSZ-ceramics/graphene nanocomposite


Within the framework of the molecular dynamics method, the mechanical behavior of a graphene nanoinclusion in a matrix of zirconium dioxide stabilized by yttrium oxide has been simulated. The analysis of the possibility of using the existing interatomic interaction potentials developed for these crystals in model mechanical tests of the nanocomposite is carried out. It is shown that pristine graphene is an excellent reinforcing element of the composite since it is deformed without the formation of defects in the range of small and medium strain values. The artificial creation of small pores of 3 Å in diameter in the intermediate layers also makes a little effect on the destruction of the graphene nanoinclusion. The creation of pores of 5 Å in diameter and more can lead to cracking of the nanoinclusion. To improve the accuracy of the model and to observe the destruction of the sample under study, the need to develop new potential for interatomic interaction is demonstrated.