title: Extending atomistic simulation timescale in solid/liquid systems: crystal growth from solution by a parallel-replica dynamics and continuum hybrid method.
abstract: Deposition of solid material from solution is ubiquitous in nature. However, due to the inherent complexity of such systems, this process is comparatively much less understood than deposition from a gas or vacuum. Further, the accurate atomistic modeling of such systems is computationally expensive, therefore leaving many intriguing long-timescale phenomena out of reach. We present an atomistic/continuum hybrid method for extending the simulation timescales of dynamics at solid/liquid interfaces. We demonstrate the method by simulating the deposition of Ag on Ag (001) from solution with a significant speedup over standard MD. The results reveal specific features of diffusive deposition dynamics, such as a dramatic increase in the roughness of the film.
authors: Theoretical Division T-1, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors: Chun-Yaung
authors: CY
authors: Lu
authors: Theoretical Division T-1, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors: Arthur F
authors: AF
authors: Voter
authors: Theoretical Division T-1, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors: Danny
authors: D
authors: Perez