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Atom-to-continuum coupling with the ATC package

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Electron/transport enhanced simulation of heating and deformation of a metallic carbon nanotube.
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Compressive stress field for an atomic simulation of shock loading.
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Atomic (left) and continuum (right) displacement fields for a stretched, center-cracked body.
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1st Piola-Kirchhoff (left) and Cauchy (right) stress fields for a stretched, center-cracked body.

Work by Reese Jones, Jeremy Templeton, and Jon Zimmerman at Sandia using their ATC package to couple finite element (FE) and molecular dynamics (MD) calculations. The package creates a FE mesh and passes information back and forth between the MD and FE representations of the problem each timestep.

The doc page for the fix atc command has further details and cites the papers below.

Related publications

  • An atomistic-to-continuum coupling method for heat transfer in solids, G. J. Wagner, R. E. Jones, J. A. Templeton, and M. L. Parks, Comput. Methods Appl. Mech. Eng. 197, 3351 (2008). doi:10.1016/j.cma.2008.02.004
  • Calculation of stress in atomistic simulation, J. A. Zimmerman, E. B. Webb III, J. J. Hoyt, R. E. Jones, P. A. Klein, and D. J. Bammann, Modelling Simul. Mater. Sci. Eng. 12, S319 (2004). doi:10.1088/0965-0393/12/4/S03