Evolution of nanostructure and mechanical properties of silver nano- particle in the confined region between graphene sheets: An atomistic investigation

S Kumar and SK Das and SK PattanayeK, COMPUTATIONAL MATERIALS SCIENCE, 152, 393-407 (2018).

DOI: 10.1016/j.commatsci.2018.06.021

Solidification and organization of silver nano-particle in a confined region between graphene sheets, shows much importance for the various application in the field of biomedical, electrochemical, coating materials, catalyst, metal-matrix nanocomposite etc. To understand the processes involved, we have studied the atomistic behaviour of solidification, organizations and mechanical properties of silver nano- particle in the bulk and as well as in confined region by molecular dynamics simulations. In the bulk, silver nano-particle shows phase transition from liquid to crystalline phase at a temperature, T approximate to 1030 +/- 25 K. However, in the confined region, silver nano-particle depicts the same phase transition at a relatively higher temperature. The tensile stress, initiation of cracks and subsequent detachment of silver during tensile deformation depends upon the temperature and interfacial interactions. The tuning of 12-6 Lennard Jones interaction potential energy parameter between graphene and silver (epsilon(Ag-C)) drastically influenced the phase transition of silver nano-particle in the confined region. At a high interaction potential energy (epsilon(Ag-C)), silver nano-particle shows good wettability over the graphene sheets and depicts the phase transition at a higher temperature compared to lower interaction potential energy.

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