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• Central-force decomposition of spline-based modified embedded atom method potential

  Publikacja

  • S. Winczewski
  • J. Dziedzic
  • J. Rybicki

  - MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING - Rok 2016

  Central-force decompositions are fundamental to the calculation of stress fields in atomic systems by means of Hardy stress. We derive expressions for a central-force decomposition of the spline-based modified embedded atom method (s-MEAM) potential. The expressions are subsequently simplified to a form that can be readily used in molecular-dynamics simulations, enabling the calculation of the spatial distribution of stress in...

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