Molecular mechanics of Ag nanowire transfer processes subjected to contact loading by a PDMS substrate

Precise transfer and attachment of a single nanowire to a target substrate is an interesting technique in surface engineering. The spacing, which restrains the attachment of a nanowire to a substrate, and the bending strain that occurs when the nanowire detaches from the elastomeric donor are important design parameters. In this regard, in this study, all-atom molecular dynamics (MD) simulations were conducted to analyse the mechanical behaviour of a penta-twinned silver nanowire (AgNW) placed on a polydimethylsiloxane (PDMS) donor substrate to elucidate the relevant transfer process. The bow deformation of the AgNW at the delamination front of PDMS was characterized as a function of its diameter and aspect ratio. The mechanisms of dislocation slip and propagation as well as the internal stress distribution of the AgNW were then examined. The results showed that twin boundary formation during the bow deformation is a key factor affecting the strain hardening of the AgNW and leading to complete plastic strain recovery after the removal of the PDMS substrate. Furthermore, the process was demonstrated experimentally by a localized bonding and transfer of AgNWs by continuous-wave laser irradiation. Based on the computational and experimental findings, an empirical model considering the shape parameters of AgNWs that can ensure a successful transfer process was established, which is essential for high-performance AgNW electrode design.