Abstract

Highly disordered, ion-processed silicon is studied using a molecular dynamics simulation with empirical interatomic potentials. The surface free energy density, stress-strain relations, and continuum surface features of silicon, bombarded in the simulations to relatively high fluence by medium energy argon ions, are computed statistically by preparing multiple randomized ion-bombarded specimens. The surface-free energy per unit area for the ion-bombarded silicon is about 1.76 J/m 2, much lower than the 2.35 J/m 2 corresponding to a (001) unrelaxed, crystalline silicon surface. A stress-strain curve is obtained computationally by performing a constant strain test on the ion-bombarded specimens and by calculating stresses from the interatomic forces acting across different cross sections in the sample. The resulting tensile elastic modulus of the material, while slightly elevated due to the prominence of the free surface in the thin layer, is in good agreement with available experimental data. The surface is characterized using an inter-atomic potential-based C 2 continuous sampling method.

Original languageEnglish (US)
Pages (from-to)457-461
Number of pages5
JournalJournal of Engineering Materials and Technology, Transactions of the ASME
Volume127
Issue number4
DOIs
StatePublished - Oct 1 2005

Fingerprint

Silicon
mechanical properties
Ions
continuums
Mechanical properties
silicon
ions
Free energy
free energy
interatomic forces
Argon
Stress-strain curves
Molecular dynamics
modulus of elasticity
fluence
flux density
simulation
Elastic moduli
sampling
argon

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

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title = "Atomistic determination of continuum mechanical properties of ion-bombarded silicon",
abstract = "Highly disordered, ion-processed silicon is studied using a molecular dynamics simulation with empirical interatomic potentials. The surface free energy density, stress-strain relations, and continuum surface features of silicon, bombarded in the simulations to relatively high fluence by medium energy argon ions, are computed statistically by preparing multiple randomized ion-bombarded specimens. The surface-free energy per unit area for the ion-bombarded silicon is about 1.76 J/m 2, much lower than the 2.35 J/m 2 corresponding to a (001) unrelaxed, crystalline silicon surface. A stress-strain curve is obtained computationally by performing a constant strain test on the ion-bombarded specimens and by calculating stresses from the interatomic forces acting across different cross sections in the sample. The resulting tensile elastic modulus of the material, while slightly elevated due to the prominence of the free surface in the thin layer, is in good agreement with available experimental data. The surface is characterized using an inter-atomic potential-based C 2 continuous sampling method.",
author = "N. Kalyanasundaram and Freund, {J. B.} and Johnson, {H. T.}",
year = "2005",
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AU - Kalyanasundaram, N.

AU - Freund, J. B.

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N2 - Highly disordered, ion-processed silicon is studied using a molecular dynamics simulation with empirical interatomic potentials. The surface free energy density, stress-strain relations, and continuum surface features of silicon, bombarded in the simulations to relatively high fluence by medium energy argon ions, are computed statistically by preparing multiple randomized ion-bombarded specimens. The surface-free energy per unit area for the ion-bombarded silicon is about 1.76 J/m 2, much lower than the 2.35 J/m 2 corresponding to a (001) unrelaxed, crystalline silicon surface. A stress-strain curve is obtained computationally by performing a constant strain test on the ion-bombarded specimens and by calculating stresses from the interatomic forces acting across different cross sections in the sample. The resulting tensile elastic modulus of the material, while slightly elevated due to the prominence of the free surface in the thin layer, is in good agreement with available experimental data. The surface is characterized using an inter-atomic potential-based C 2 continuous sampling method.

AB - Highly disordered, ion-processed silicon is studied using a molecular dynamics simulation with empirical interatomic potentials. The surface free energy density, stress-strain relations, and continuum surface features of silicon, bombarded in the simulations to relatively high fluence by medium energy argon ions, are computed statistically by preparing multiple randomized ion-bombarded specimens. The surface-free energy per unit area for the ion-bombarded silicon is about 1.76 J/m 2, much lower than the 2.35 J/m 2 corresponding to a (001) unrelaxed, crystalline silicon surface. A stress-strain curve is obtained computationally by performing a constant strain test on the ion-bombarded specimens and by calculating stresses from the interatomic forces acting across different cross sections in the sample. The resulting tensile elastic modulus of the material, while slightly elevated due to the prominence of the free surface in the thin layer, is in good agreement with available experimental data. The surface is characterized using an inter-atomic potential-based C 2 continuous sampling method.

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