First Principles Simulations of Silicon Nanoindentation

Rubén Pérez; Michael C. Payne; Alan D. Simpson

doi:10.1103/PhysRevLett.75.4748

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First Principles Simulations of Silicon Nanoindentation

Rubén Pérez and Michael C. Payne

Alan D. Simpson

TCM, Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge CB3 OHE, United Kingdom

Edinburgh Parallel Computer Centre, University of Edinburgh, Mayfield Road, Edinburgh EH9 3JZ, United Kingdom

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Phys. Rev. Lett. 75, 4748 – Published 25 December, 1995

DOI: https://doi.org/10.1103/PhysRevLett.75.4748

Abstract

Total-Energy pseudopotential calculations are used to study the onset and development of plasticity in nanoindentation experiments. 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. The delocalization of the charge induced by the stress in the elastically compressed structure triggers these plastic deformations. The onset of irreversible damage is related to the plastic deformation of the second double layer of the Si(111) surface.

References (15)

B. Bhushan and V. N. Koinkar, Appl. Phys. Lett. 64, 1653 (1994).
K. L. Johnson, Contact Mechanics (Cambridge University Press, Cambridge, 1985).
J. B. Pethica and A. P. Sutton, A. P. Sutton et al.J. Vac. Sci. Technol. A 6, 2494 (1988); , in Electron Theory in Alloy Design, D. G. Pettifor and A. H. Cottrell (The Institute of Materials, London, 1992), pp. 191–233.
U. Landman, W. D. Luedtke, N. A. Burnham, and R. J. Colton, U. Landman et al.Science 248, 454 (1990); , in Scanning Tunneling Microscopy III, R. Wiesendanger and H.-J. Güntherodt (Springer, Berlin, 1993), pp. 207–259.
J. S. Kallman et al., Phys. Rev. B 47, 7705 (1993).
M. C. Payne et al., Rev. Mod. Phys. 64, 1045 (1992).
K. C. Pandey, F. Ancilotto et al.Phys. Rev. Lett. 60, 2156 (1988); , ibid. 65, 3148 (1990).
The total energy was converged to within less than three-thousands of eV per supercell and the forces in the atoms to less than $0.03 eV / Å$ at each step.
A. Rappe et al., Phys. Rev. B 41, 1227 (1990).
J. S. Lin et al., Phys. Rev. B 47, 4174 (1993).
The core radii used to generate the pseudopotentials are $1 Å$ for Si and $1.26 Å$ for Al. During our simulations, the minimum distance between the atoms, even in the highly compressed stages of the simulation, remains large enough for the cores not to overlap.
L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
R. D. King-Smith, M. C. Payne, and J-S. Li, Phys. Rev. B 44, 13 063 (1991).
R. Perez and M. C. Payne (to be published).
J. S. Field and M. V. Swain, J. Mater. Res. 8, 297 (1993).

[c1] B. Bhushan and V. N. Koinkar, Appl. Phys. Lett. 64, 1653 (1994).

[c2] K. L. Johnson, Contact Mechanics (Cambridge University Press, Cambridge, 1985).

[c3] J. B. Pethica and A. P. Sutton, A. P. Sutton et al.J. Vac. Sci. Technol. A 6, 2494 (1988); , in Electron Theory in Alloy Design, D. G. Pettifor and A. H. Cottrell (The Institute of Materials, London, 1992), pp. 191–233.

[c4] U. Landman, W. D. Luedtke, N. A. Burnham, and R. J. Colton, U. Landman et al.Science 248, 454 (1990); , in Scanning Tunneling Microscopy III, R. Wiesendanger and H.-J. Güntherodt (Springer, Berlin, 1993), pp. 207–259.

[c5] J. S. Kallman et al., Phys. Rev. B 47, 7705 (1993).

[c6] M. C. Payne et al., Rev. Mod. Phys. 64, 1045 (1992).

[c7] K. C. Pandey, F. Ancilotto et al.Phys. Rev. Lett. 60, 2156 (1988); , ibid. 65, 3148 (1990).

[c8] The total energy was converged to within less than three-thousands of eV per supercell and the forces in the atoms to less than $0.03 eV / Å$ at each step.

[c9] A. Rappe et al., Phys. Rev. B 41, 1227 (1990).

[c10] J. S. Lin et al., Phys. Rev. B 47, 4174 (1993).

[c11] The core radii used to generate the pseudopotentials are $1 Å$ for Si and $1.26 Å$ for Al. During our simulations, the minimum distance between the atoms, even in the highly compressed stages of the simulation, remains large enough for the cores not to overlap.

[c12] L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).

[c13] R. D. King-Smith, M. C. Payne, and J-S. Li, Phys. Rev. B 44, 13 063 (1991).

[c14] R. Perez and M. C. Payne (to be published).

[c15] J. S. Field and M. V. Swain, J. Mater. Res. 8, 297 (1993).

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