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Tight‐Binding Atomistic Simulations of Hydrocarbon Sputtering by Hyperthermal Ions in Tokamak Divertors
Author(s) -
Krasheninnikov A.V.,
Salonen E.,
Nordlund K.,
Kein J.,
Wu C.H.
Publication year - 2002
Publication title -
contributions to plasma physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.531
H-Index - 47
eISSN - 1521-3986
pISSN - 0863-1042
DOI - 10.1002/1521-3986(200204)42:2/4<451::aid-ctpp451>3.0.co;2-0
Subject(s) - sputtering , ion , molecular dynamics , materials science , chemical physics , erosion , carbon fibers , tokamak , plasma , hydrogen , atomic physics , quantum , nanotechnology , physics , composite number , nuclear physics , chemistry , composite material , computational chemistry , geology , thin film , paleontology , quantum mechanics
Recent empirical potential simulations [5] explain from an atomistic point of view the mechanisms of the erosion of carbon‐based fusion reactor walls by low‐energy hydrogen ions coming from the plasma. However, it is not quite clear yet to what extent the quantum‐mechanical effects are important for an adequate description of the erosion. Making use of tight‐binding molecular dynamics, which accounts for the quantum‐mechanical nature of impinging particle‐surface interaction, we re‐examine the low‐energy erosion mechanisms by simulating the ion‐assisted bond breaking in simple model systems like carbon dimers and by modeling sputtering from realistic hydrogenated carbon slabs. Our simulations confirm the empirical potential results on the low energy bond‐breaking mechanism, and help one to differentiate between the different mechanisms of the erosion.