Published December 3, 2021 | Version 1.0
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LAMMPS Workflows and Scripts for ZrO2, ZrB2, MgCaSi2O6/CaAl2Si2O8, and C60


These are various workflows and scripts that were used for exploration or in part of published research (see related section). The LAMMPS scripts primarily used to evaluate interatomic potentials from various references (see reference section).


The scripts are not actively maintained and have not been tested beyond LAMMPS 10 Feb 2015 = stable version, tag = r13095


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Additional details

Related works

Is supplement to
Journal article: 10.1111/maps.12620 (DOI)
Journal article: 10.1016/j.carbon.2018.01.044 (DOI)


  • Schelling, P. K., Phillpot, S. R., & Wolf, D. (2001). Mechanism of the cubic-to-tetragonal phase transition in zirconia and yttria-stabilized zirconia by molecular-dynamics simulation. Journal Of The American Ceramic Society, 84(7), 1609-1619
  • Daw, M. S.; Lawson, J. W.; Bauschlicher Jr., C. W. Interatomic Potentials for Zirconium Diboride and Hafnium Diboride. Computational Materials Science 2011, 50, 2828–2835.
  • Matsui, in:, M. H.nghnani, T. Yagi (Eds.), Properties of Earth and Planetary Materials at High Pressure and Temperature, American Geophysical Union, 1998, pp. 145–151.
  • S. J. Stuart, A. B. Tutein, J. A. Harrison, A reactive potential for hydrocarbons with intermolecular interactions, J. Chem. Phys. 112 (2000) 6472-6486.