Dynamic coupling between particle-in-cell and atomistic simulations

M Veske, A Kyritsakis, F Djurabekova, KN Sjobak… - Physical Review E, 2020 - APS
Physical Review E, 2020APS
We propose a method to directly couple molecular dynamics, the finite element method, and
particle-in-cell techniques to simulate metal surface response to high electric fields. We use
this method to simulate the evolution of a field-emitting tip under thermal runaway by fully
including the three-dimensional space-charge effects. We also present a comparison of the
runaway process between two tip geometries of different widths. The results show with high
statistical significance that in the case of sufficiently narrow field emitters, the thermal …
We propose a method to directly couple molecular dynamics, the finite element method, and particle-in-cell techniques to simulate metal surface response to high electric fields. We use this method to simulate the evolution of a field-emitting tip under thermal runaway by fully including the three-dimensional space-charge effects. We also present a comparison of the runaway process between two tip geometries of different widths. The results show with high statistical significance that in the case of sufficiently narrow field emitters, the thermal runaway occurs in cycles where intensive neutral evaporation alternates with cooling periods. The comparison with previous works shows that the evaporation rate in the regime of intensive evaporation is sufficient to ignite a plasma arc above the simulated field emitters.
American Physical Society