Computational Models for Catalyzed Growth of Si Nanowire.

We present molecular simulation models for the growth of silicon nanowires from gold catalyst particles.~ Because the number of atoms involve in this process is above 1000, it is infeasible to use ab initio models.~ Hence our first step is to develop an interatomic potential model for Au-Si using the modified embedded-atoms method (MEAM) \newline framework.~ For the first time, we computed the Au-Si phase diagram entirely from the interatomic potential.~ The melting points are computed from free energy methods with uncertainties less than 1K.~ Molecular simulation of the interaction between the gold nanoparticle with the Si substrate and Si NW is presented.