Monte Carlo simulation of breaking of gold nanowires

We have simulated the breaking process of Au nanowires using the Monte Carl o method. Nanowires for the simulation consist of atomic layers perpendicul ar to the [001] axis cut out from the fee lattice. We have stretched the na nowires and have followed relaxation of atomic arrangements during elongati on of the wires at 300 and 600 K. The Morse potential has been used as an i nteratomic potential. The simulations show that the elongation of nanowires proceeds in alternating elastic and yielding stages up to the last moment of breaking. Each elastic stage is the elongation due to an increase in int erlayer spacings, and each yielding stage corresponds to an abrupt slipping event of several atoms on the {111} plane. Each slipping event causes an i ncrease in the number of layers perpendicular to the wire axis. The nanowir es break at a smaller strain at 600 K than at 300 K because of thermal atom ic motions in the neck of the wire.