Molecular dynamics simulation of enhanced interfacial cohesive behavior of Ni-coated MWCNT/Mg composites

Debonding processes of different Ni-coated MWCNT/Mg interface models were studied by molecular dynamics simulations, and the stress–displacement relationships of different interface models were obtained by fitting a modified exponential cohesive zone law for interface. In addition, the debonding behaviors of Ni-coated and uncoated MWCNT/Mg interface were compared. The results show that CNT wall numbers and inner diameters as well as interface orientations have significant effects on the Ni-coated and uncoated MWCNT/Mg interface cohesive-zone model parameters. Compared with the above two kinds of uncoated MWCNT/Mg interface models, the average values of the peak stress and the work of separation for the Ni-coated MWCNT/Mg interface models are both increased significantly, showing that the addition of a Ni-modified coating on the surface of MWCNTs can effectively enhance the adhesion capacity of the MWCNT/Mg interface.