6533b837fe1ef96bd12a1fea
RESEARCH PRODUCT
Quenched molecular dynamics studies on the extraction energy of aluminum atoms
Vincent VignalAurélien PerronOlivier Politanosubject
Surface (mathematics)Coordination numberchemistry.chemical_element02 engineering and technology01 natural sciencesMolecular physicsStress (mechanics)Molecular dynamicsAluminiumVacancy defect0103 physical sciencesAtomMaterials ChemistryPhysics::Atomic and Molecular Clusters010306 general physicsExtraction (chemistry)Surfaces and InterfacesGeneral Chemistry[CHIM.MATE]Chemical Sciences/Material chemistry021001 nanoscience & nanotechnologyCondensed Matter PhysicsSurfaces Coatings and Filmschemistry[ CHIM.MATE ] Chemical Sciences/Material chemistryAtomic physics0210 nano-technologydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-01-01 |