Hostname: page-component-76fb5796d-2lccl Total loading time: 0 Render date: 2024-04-26T10:10:22.629Z Has data issue: false hasContentIssue false
  • English
  • Français

Multi-Million Atom Molecular-Dynamics Simulations of Stresses in Si(111)/Si3N4 Nanopixels

Published online by Cambridge University Press:  10 February 2011

Martina E. Bachlechner ,
Andrey Omeltchenko ,
Phillip Walsh ,
Aiichiro Nakano ,
Rajiv K. Kalia ,
Priya Vashishta ,
Ingvar Ebbsjö  and
Anupam Madhukar
Martina E. Bachlechner
Affiliation:
Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Andrey Omeltchenko
Affiliation:
Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Phillip Walsh
Affiliation:
Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Aiichiro Nakano
Affiliation:
Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803
Ingvar Ebbsjö
Affiliation:
University of Uppsala, Sweden
Anupam Madhukar
Affiliation:
University of Southern California, Los Angeles, CA 90089
Get access

Abstract

The stress distribution in Si(111)/Si3N4(0001) and Si(111)/a-Si3N4 nanopixels are studied using molecular dynamics simulations on parallel computers. Bulk Si is described by the Stillinger-Weber potential and Si3N4 is represented by a combination of two- and three-body interactions that include steric, charge transfer, polarizability and covalent forces. The charge transfer at the interface is extracted from self-consistent electronic structure calculations. The molecular dynamics simulations for Si(111)/a-Si3N4 nanopixels involve two pixel sizes: 25nm and 54 nm (the systems consist of 3.7 million and 10 million atoms, respectively). In both systems we find stress domains at the interface, which extend into the silicon substrate. The nature of the stress domains is discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 592 , 1999 , 369
Copyright
Copyright © Materials Research Society 2000

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.Ferry, D. K. and Goodnick, S. M., Transport in Nanostructures (Cambridge University Press, 1997).Google Scholar
2.Liu, F., Wu, F., and Lagally, M. G., Chem. Rev. 97, 1045 (1997).Google Scholar
3.Vashishta, P., Kalia, R. K., Nakano, A., Li, W., and Ebbsjö, I., in Amorphous Insulators and Semiconductors, edited by Thorpe, M. F. and Mitkova, M. I. (NATO ASI, 1996).Google Scholar
4.Stillinger, F. H. and Weber, T. A., Phys. Rev. B 31, 5262 (1985).Google Scholar
5.Liu, A. Y. and Cohen, M. L., Phys. Rev. B 41, 10727 (1990).Google Scholar
6.Zhao, G. L. and Bachlechner, M. E., Europhys. Lett. 37, 287 (1997); G. L. Zhao and M. E. Bachlechner, Phys. Rev. B 58, 1887 (1998).Google Scholar
7.Bachlechner, M. E., Ebbsjö, I., Kalia, R. K., and Vashishta, P., in MRS Proc. Vol. 446 (1996).Google Scholar
8.Misawa, M. et al. , J. non-Cryst. Solids 34, 313 (1979).Google Scholar
9.Loong, C.-K., Vashishta, P., Kalia, R.K., and Ebbsjö, I., Europhys. Lett. 31, 201 (1995).Google Scholar
10.Rapaport, D.C., Computer Phys. Commun. 62, 217 (1991).Google Scholar
11.Snir, M., Otto, S., Huss-Lederman, S., Walker, D., and Dongarra, J., MPI - The Complete Reference, Volume 1, The MPI Core (The MIT Press, Cambridge, Massachusetts, 1998).Google Scholar
12.Stesmans, A. and Gorp, G. V., Phys. Rev. B 52, 8904–8920 (1995); E. Bauer, Y. Wei, T. Müller, A. Pavlovska, and I. S. T. Tsong, Phys. Rev. B 51, 17891 (1995).Google Scholar
13.Kaushik, V. S., Datye, A. K., Kendall, D. L., Martinez-Tovar, B., and Myers, D. R., Appl. Phys. Lett. 52, 1782 (1988).Google Scholar
14.Abraham, F. F., Advances in Phys. 35, 1 (1986)Google Scholar
15.Abraham, F. F., Phys. Rev. Lett. 77, 869 (1996).Google Scholar
16.Selinger, R. L. B., Mecholsky, J. J., Carlsson, A. E., and Fuller, E. R., Fracture - instability, dynamics, scaling, and ductile/brittle behavior (MRS, Pittsburgh, 1996).Google Scholar
17.Zhou, S. J. and Holian, B. L., Phys. Rev. Lett. 78, 479 (1997).Google Scholar