Published May 6, 2015 | Version v1.0
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Reproducing Cu Bicrystal Grain Boundary Coupling Motion to Shear Deformation

  • 1. University of Arizona


  • 1. University of Arizona


This is the workflow, which includes the LAMMPS and shell scripts, to run simulations which reproduce the minimized structure and coupling behavior to shear deformation acting on a \(\Sigma37(610)\) symmetric-tilt grain boundary (i.e., bicrystal) of copper as reported in J. Cahn, et al., Acta materialia, 2006.  In this setup we are using the EAM potential of Y. Mishin, et al., PRB, 2001. The compressed tarball contains the bicrystal configuration file and a result at \(T=298\,K\) with shear velocity of \(v = 0.01\;\text{Ang. /ps}\). The scripts follow as closely as possible the computational methodology as expressed in J. Cahn, et al., Acta materialia, 2006. These scripts have been tested up to LAMMPS 1 Feb 2014 = stable version, tag = r11423.



The results reproduced by these scripts have only been assessed in a qualitative manner.


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Additional details

Related works

Journal article: 10.1016/j.actamat.2006.08.004 (DOI)
Journal article: 10.1103/PhysRevB.63.224106 (DOI)
Software: (URL)


  • Cahn, John W., Yuri Mishin, and Akira Suzuki. "Coupling grain boundary motion to shear deformation." Acta materialia 54.19 (2006): 4953-4975.
  • Y. Mishin, M. J. Mehl, D. A. Papaconstantopoulos, A. F. Voter, and J. D. Kress Phys. Rev. B 63, 224106 , 2001