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

2001; American Physical Society; Volume: 87; Issue: 12 Linguagem: Inglês

10.1103/physrevlett.87.126101

1092-0145

Francesco Montalenti, Mads R. Sørensen, Arthur F. Voter,

Spectroscopy and Quantum Chemical Studies

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.