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Calculated bulk vacancy formation energy ( E v ) for a Schottky defect in Al single crystals
Author(s) -
Terblans J. J.
Publication year - 2003
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.1560
Subject(s) - vacancy defect , crystal (programming language) , atom (system on chip) , schottky defect , crystallography , materials science , single crystal , surface (topology) , chemistry , schottky diode , condensed matter physics , physics , geometry , optoelectronics , diode , computer science , embedded system , programming language , mathematics
In this paper the bulk vacancy formation energies ( E v ) of Al single crystals (with different surface orientations (111), (100) and (110)) were calculated with the embedded atom method using the empirical many‐body potential of Sutton and Chen. These calculations indicate that there is a significant difference in the bulk vacancy formation energy underneath different surface orientations. The crystal with the (111) surface had the highest bulk vacancy formation energy and the crystal with the (110) surface had the lowest bulk vacancy formation energy. Copyright © 2003 John Wiley & Sons, Ltd.