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Quenched molecular dynamics studies on the extraction energy of aluminum atoms
Author(s) -
Perron A.,
Politano O.,
Vignal V.
Publication year - 2008
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.2678
Subject(s) - extraction (chemistry) , atom (system on chip) , aluminium , molecular dynamics , coordination number , energy (signal processing) , chemistry , function (biology) , orientation (vector space) , crystallography , surface (topology) , atomic physics , chemical physics , materials science , computational chemistry , physics , metallurgy , chromatography , ion , geometry , mathematics , organic chemistry , quantum mechanics , evolutionary biology , computer science , biology , embedded system
The extraction energy of an aluminum atom is calculated at 0 K as a function of coordination number and defect depth for three surface orientations [(100), (110) and (111)]. For each orientation, atoms are selected and extracted one by one. A linear relationship is obtained between the extraction energy of surface atoms and their coordination numbers (with slight variations due to the geometrical configuration of the atoms). However, the study of the influence of the defect depth on the extraction energy highlights the role played by intrinsic stress on the extraction energy. Copyright © 2008 John Wiley & Sons, Ltd.