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

Kristen Ann Fichthorn, Radu A. Miron, Yushan Wang, Yogesh Tiwary

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

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.

Original languageEnglish (US)
Article number084212
JournalJournal of Physics Condensed Matter
Volume21
Issue number8
DOIs
StatePublished - 2009

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Film growth
acceleration (physics)
Molecular dynamics
molecular dynamics
Thin films
Computer simulation
thin films
Atoms
Adatoms
simulation
Energy barriers
Kinetics
embedded atom method
adatoms
kinetics
atoms
interactions

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Materials Science(all)

Cite this

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abstract = "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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Accelerated molecular dynamics simulation of thin-film growth with the bond-boost method. / Fichthorn, Kristen Ann; Miron, Radu A.; Wang, Yushan; Tiwary, Yogesh.

In: Journal of Physics Condensed Matter, Vol. 21, No. 8, 084212, 2009.

Research output: Contribution to journalArticle

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