Accelerating the dynamics of infrequent events: Combining hyperdynamics and parallel replica dynamics to treat epitaxial layer growth

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During the growth of a surface, morphology-controlling diffusion events occur over time scales that far exceed those accessible to molecular dynamics (MD) simulation. Kinetic Monte Carlo offers a way to reach much longer times, but suffers from the fact that the dynamics are correct only if all possible diffusion events are specified in advance. This is difficult due to the concerted nature of many of the recently discovered surface diffusion mechanisms and the complex configurations that arise during real growth. Here the authors describe two new approaches for this type of problem. The first, hyperdynamics, is an accelerated MD method, ... continued below

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17 p.

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Voter, A. F. & Germann, T. C. Spring 1998.

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During the growth of a surface, morphology-controlling diffusion events occur over time scales that far exceed those accessible to molecular dynamics (MD) simulation. Kinetic Monte Carlo offers a way to reach much longer times, but suffers from the fact that the dynamics are correct only if all possible diffusion events are specified in advance. This is difficult due to the concerted nature of many of the recently discovered surface diffusion mechanisms and the complex configurations that arise during real growth. Here the authors describe two new approaches for this type of problem. The first, hyperdynamics, is an accelerated MD method, in which the trajectory is run on a modified potential energy surface and time is accumulated as a statistical property. Relative to regular MD, hyperdynamics can give computational gains of more than 10{sup 2}. The second method offers a way to parallelize the dynamics efficiently for systems too small for conventional parallel MD algorithms. Both methods exploit the infrequent-event nature of the diffusion process. After an introductory description of these methods, the authors present preliminary results from simulations combining the two approaches to reach near-millisecond time scales on systems relevant to epitaxial metal growth.

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17 p.

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OSTI as DE99000751

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  • Spring meeting of the Materials Research Society, San Francisco, CA (United States), 13-17 Apr 1998

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  • Other: DE99000751
  • Report No.: LA-UR--98-2136
  • Report No.: CONF-980405--
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 304117
  • Archival Resource Key: ark:/67531/metadc687030

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  • Spring 1998

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  • July 25, 2015, 2:20 a.m.

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  • Feb. 25, 2016, 2:21 p.m.

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Voter, A. F. & Germann, T. C. Accelerating the dynamics of infrequent events: Combining hyperdynamics and parallel replica dynamics to treat epitaxial layer growth, article, Spring 1998; New Mexico. (digital.library.unt.edu/ark:/67531/metadc687030/: accessed August 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.