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First-principles molecular dynamics study of plasma-surface interactions
Ist Teil von
Journal of the Korean Physical Society, 2006, 49(III), , pp.52-55
Ort / Verlag
한국물리학회
Erscheinungsjahr
2006
Link zum Volltext
Quelle
Free E-Journal (出版社公開部分のみ)
Beschreibungen/Notizen
Experiments show that the hydrocarbon molecules CH3 and CH4 in fusion devices are generated
mainly by chemical sputtering. We numerically examine the chemical sputtering of graphite
by hydrogen atoms by using the first-principles molecular dynamics simulation method based on
quantum mechanics. We have shown that hydrogen atoms adsorbed on graphite break the carbon
bonding of the graphite and hydrocarbon molecules are formed when they cover about half of the
graphite surface. This occurs because an unstable configuration with a non-flat surface is formed
due to adsorption of large numbers of hydrogen atoms. Moreover, we have shown that graphite is
destroyed more actively in the high temperature region that models the actual fusion environment. KCI Citation Count: 3