Hostname: page-component-5cf477f64f-2wr7h Total loading time: 0 Render date: 2025-04-08T08:54:26.889Z Has data issue: false hasContentIssue false
  • English
  • Français

Molecular Dynamics Simulation of Mechanical Deformation of Ultra-Thin Metal and Ceramic Films

Published online by Cambridge University Press:  15 February 2011

J. Belak ,
J.N. Glosli ,
D.B. Boercker  and
I.F. Stowers
J. Belak
Affiliation:
University of California, Lawrence Livermore National Laboratory, Livermore, CA 94550.
J.N. Glosli
Affiliation:
University of California, Lawrence Livermore National Laboratory, Livermore, CA 94550.
D.B. Boercker
Affiliation:
University of California, Lawrence Livermore National Laboratory, Livermore, CA 94550.
I.F. Stowers
Affiliation:
University of California, Lawrence Livermore National Laboratory, Livermore, CA 94550.
Get access

Abstract

We present an overview of the molecular dynamics computer simulation method as employed in the study of the mechanical properties of surfaces at the nanometer scale. The embedded atom method is used to model a clean metal surface and the bond-order model is used to model ceramic surfaces. The computer experiment consists of the indentation and scraping of a hard diamond-like tool into and across the surface. Results are presented for the (111) surface of copper and silver and for the (100) surface of silicon. We explicitly demonstrate in our point indentation simulations that nanoscale plasticity in metals takes place by nondislocation mechanisms, a result suggested by recent nanoindentation experiments. We also observe the surface to accommodate nearly the entire volume of the tip and the annealing out of plastic work as the tip is removed. In our orthogonal cutting simulation, we observe an interesting phenomenon: the system dynamically reorients the grain in front of the tool tip to minimize the work performed on the shear plane (i.e. the shear plane becomes an easy slip plane). Silicon transforms into an amorphous state which then flows plastically.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 389: Symposium R – Modedling and Simulation of Thin-Film Processing , 1995 , 181
Copyright
Copyright © Materials Research Society 1995

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1 Evans, C., CIRP Annals 40, 571 (1991).Google Scholar
2 Tabor, D., The Hardness of Metals (Oxford University Press, Oxford, 1951).Google Scholar
3 Hertz, H., J. Reine Angew. Math. 92, 156 (1882).Google Scholar
4 Johnson, K.L., Contact Mechanics (Cambridge University Press, Cambridge, 1985).Google Scholar
5 Belak, J., and Stowers, I.F., “The Indentation and Scraping of a Metal Surface: A Molecular Dynamics Study,” Proceedings of the NATO ASI on the Fundamentals of Friction, Braunlage, Germany, August (1991), I.L. Singer and H.M. Pollock eds., to be published.Google Scholar
6 Gane, N. and Bowden, F.P., J. Appl. Phys. 39, 1432 (1968).Google Scholar
7 Blau, P.J. and Lawn, B.R., eds., Microindentation Techniques in Materials Science and Engineering, ASTM Special Technical Publication 889 (ASTM, Philadelphia, 1986).Google Scholar
8 Chen, C.C. and Hendrickson, A.A., J. Appl. Phys. 42, 2208 (1971).Google Scholar
9 Pharr, G.M. and Oliver, W.C., J. Mater. Res. 4, 94 (1989).Google Scholar
10 Binnig, G., Quate, C.F., and Gerber, Ch., Phys. Rev. Lett. 56, 930 (1986).Google Scholar
11 Mate, C.M., McClelland, G.M., Erlandsson, R., and Chiang, S., Phys. Rev. Lett. 59, 1942 (1987).Google Scholar
12 Burnham, N.A., Dominguez, D.D., Mowery, R.L., and Colton, R.J., Phys. Rev. Lett. 64, 1931 (1990).Google Scholar
13 Blackman, G.S., Mate, C.M., and Philpott, M.R., Phys. Rev. Lett, 65, 2270 (1990).Google Scholar
14 Burnham, N.A., Colton, R.J., and Pollock, H.M., J. Vac. Sci. Technol. A 9, 2548 (1991).Google Scholar
15 Salmeron, M., Folch, A., Neubauer, G., Tomitori, M., and Ogletree, D.F., “Nanometer Scale Mechanical Properties of Au (111) Thin Films,” Preprint (1992).Google Scholar
16 Landman, U., Luedtke, W.D., and Ribarsky, M.W., J. Vac. Sci. Technol. A 7, 2829 (1989).Google Scholar
17 Landman, U., Luedtke, W.D., Burnham, N.A., and Colton, R.J., Science 248, 454 (1990).Google Scholar
18 Pethica, J.B. and Sutton, A.P., J. Vac. Sci. Technol. A 6, 2490 (1988).Google Scholar
19 Smith, J.R., Bozzolo, G., Banerjea, A., and Ferrante, J., Phys. Rev. Lett. 63, 1269 (1989).Google Scholar
20 For a recent review, see Heermann, D.W., Computer Simulation Methods in Theoretical Physics. 2nd ed.(Springer-Verlag, Berlin, 1990).Google Scholar
21 Klein, M.L. and Venables, J.A., eds., Rare Gas Solids (Academic Press, New York, 1976).Google Scholar
22 Daw, M.S. and Baskes, M.I., Phys. Rev. B 29, 6443 (1984).Google Scholar
23 Oh, D.J. and Johnson, R.A., in Atomistic Simulation of Materials: Beyond Pair Potentials, Vitek, V. and Srolovitz, D.J. eds. (Plenum Press, New York, 1989), p233. Google Scholar
24 Tersoff, J., Phys. Rev. B 37, 6991 (1988).Google Scholar
25 Verlet, L., Phys. Rev. 159, 98 (1967).Google Scholar
26 Nosé, S., J. Chem. Phys. 81, 511 (1984).Google Scholar
27 Hoover, W.G., Phys. Rev. A 31, 1695 (1985).Google Scholar
28 Lennard-Jones, J.E., Proc. Roy. Soc. Lond. 43, 461 (1931).Google Scholar
29 Hull, D. and Bacon., D.J. Introduction to Dislocations. 3rd. ed. (Pergamon Press, Oxford, 1984).Google Scholar
30 Belak, J., and Stowers, I.F., “A Molecular Dynamics Model of the Orthogonal Cutting Process,” ASPE annual Conference, Rochester, NY, September (1990), ASPE, P.O. Box 7918, Raleigh, NC 27695, p76.Google Scholar
31 For an introduction to metal cutting,see Shaw, M.C., Metal Cutting Principles (Oxford University Press, Oxford, 1984).Google Scholar
32 Stowers, I.F., Belak, J., Lucca, D.A., Komanduri, R., Rhorer, R.L., Moriwaki, T., Okuda, K., Ikawa, N., Shimada, S., Tanaka, H., Dow, T.A., and Drescher, J.D., “Molecular Dynamics Simulation of the Chip Formation Process in Single Crystal Copper and Comparison with Experimental Data,” ASPE Annual Conference, Santa Fe, NM, October (1991), ASPE, P.O. Box 7918 Raleigh, NC 27695, p100.Google Scholar
33 Smithells, C.J., ed. Metals Reference Book. 5th ed. (Butterworths, London, 1976).Google Scholar
34 Brenner, D.W., Phys. Rev. B 42, 9458 (1990).Google Scholar
35 Brenner, D.W., Harrison, J.A., White, C.T., and Colton, R.J., Thin Solid Films 206, 220 (1991).Google Scholar
36 Boercker, D.B, Belak, J., Stowers, I.F., Donaldson, R., and Siekhaus, W. 1992. “Simulation of Diamond Turning of Silicon Surfaces,” In Proceedings of the American Society for Precision Engineering Annual Conference (Grenelefe, FL, October 18-23). ASPE, PO Box 710826, Raleigh, NC 27605-0826.Google Scholar