Accelerated molecular dynamics simulation of thin-film growth with the bond-boost method.

J Phys Condens Matter

Department of Chemical Engineering, The Pennsylvania State University, University Park, PA 16802, USA. Department of Physics, The Pennsylvania State University, University Park, PA 16802, USA.

Published: February 2009

We review the bond-boost method for accelerated molecular dynamics (MD) simulation and we demonstrate its application to kinetic phenomena relevant to thin-film growth. To illustrate various aspects of the method, three case studies are presented. We first illustrate aspects of the bond-boost method in studies of the diffusion of Cu atoms on Cu(001). In these studies, Cu interactions are described using a semi-empirical embedded-atom method potential. We recently extended the bond-boost method to perform accelerated ab initio MD (AIMD) simulations and we present results from preliminary studies in which we applied the bond-boost method in AIMD to uncover diffusion mechanisms of Al adatoms on Al(110). Finally, a problem inherent to many rare-event simulation methods is the 'small-barrier problem', in which the system resides in a group of states connected by small energy barriers and separated from the rest of phase space by large barriers. We developed the state-bridging bond-boost method to address this problem and we discuss its application for studying the diffusion of Co clusters on Cu(001). We discuss the outlook for future applications of the bond-boost method in materials simulation.

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http://dx.doi.org/10.1088/0953-8984/21/8/084212DOI Listing

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