Molecular dynamics simulation of the formation of twin boundaries during agglomeration of nanoparticles

Abstract

The processes controlling early stages of agglomeration of nanoparticles have been investigated by the molecular dynamics method. It has been established that the formation of boundaries with twin misorientation is the main mechanism of structural relaxation during primary agglomeration of nanoparticles. It has been shown that an increase in the temperature leads to an increase in the number of twin boundaries and that their mutual arrangement depends on the misorientation of the nanoparticles. In the case where twin boundaries are noncoplanar, structure relaxation results in the formation of pentagonal twin boundaries. The role of twinning in the formation of interfaces upon compaction of nanoparticles has been discussed.