Closing the Gap between Experiment and Theory: Crystal Growth by Temperature Accelerated Dynamics

Abstract

We present atomistic simulations of crystal growth where realistic experimental deposition rates are reproduced, without needing any a priori information on the relevant diffusion processes. Using the temperature accelerated dynamics method, we simulate the deposition of 4 monolayers (ML) of Ag/Ag(100) at the rate of 0.075 ML/s, thus obtaining a boost of several orders of magnitude with respect to ordinary molecular dynamics. In the temperature range analyzed (0-70 K), steering and activated mechanisms compete in determining the surface roughness.