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First Principles Simulations of Nanoindentation and Atomic Force Microscopy on Silicon Surfaces

Published online by Cambridge University Press:  10 February 2011

R. Perez ,
M. C. Payne ,
I. Stich  and
K. Terakura
R. Perez
Affiliation:
Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge CB3 OHE, United Kingdom
M. C. Payne
Affiliation:
Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge CB3 OHE, United Kingdom
I. Stich
Affiliation:
JRCAT, Angstrom Technology Partnership 1–1-4 Higashi, Tsukuba, Ibaraki 305, Japan
K. Terakura
Affiliation:
JRCAT, NAIR, 1-1-4 Higashi, Tsukuba, Ibaraki 305, Japan
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Abstract

Total-Energy pseudopotential calculations are used to study both the onset and development of plasticity in nanoindentation experiments and the contrast mechanism in non-contact AFM images on Si (111) surfaces. As regards nanoindentation, plastic flow of atoms towards interstitial positions and extrusion of material towards the tip walls, stabilized by the adhesive interactions with the tip, are the dominant mechanisms. These plastic deformations are triggered by the delocalization of the charge induced by the stress in the elastically compressed structure. Atomic resolution contrast in AFM is shown to be clearly enhanced by the partial covalent chemical interaction between the dangling bonds of the adatoms in the surface and the apex atom in the tip. The contrast mechanism can be understood in terms of the coupling between the tip and the charge transfer modes among the different dangling bonds in the surface.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 255
Copyright
Copyright © Materials Research Society 1996

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