Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system

  title={Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system},
  author={Niklas Juslin and Paul Erhart and Petra Tr{\"a}skelin and Janne Nord and Krister O. E. Henriksson and Kai Nordlund and Emppu Salonen and Karsten Albe},
  journal={Journal of Applied Physics},
A reactive interatomic potential based on an analytical bond-order scheme is developed for the ternary system W–C–H. The model combines Brenner’s hydrocarbon potential with parameter sets for W–W, W–C, and W–H interactions and is adjusted to materials properties of reference structures with different local atomic coordinations including tungsten carbide, W–H molecules, as well as H dissolved in bulk W. The potential has been tested in various scenarios, such as surface, defect, and melting… 
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