Wyniki wyszukiwania dla: POTENCJAŁY EMPIRYCZNE

• 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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• Structure and properties of liquid Al–Cu alloys: Empirical potentials compared

  Publikacja

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

  - COMPUTATIONAL MATERIALS SCIENCE - Rok 2016

  We report on the structure and mass transport properties of liquid Al–Cu alloys predicted by two recently-developed empirical many-body potentials: MEAM (Jelinek et al., 2012) and EAM-ADP (Apostol and Mishin, 2011), and by the well-known Gupta potential. Total and partial pair correlation functions, angular distribution functions, densities, coordination numbers and self-diffusion coefficients are compared with published experimental...

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