Abstract

Silicon sputter yield under medium energy Ar+ ion bombardment is calculated via molecular dynamics, using a highly accurate interatomic potential for Ar-Si interactions derived from first-principles calculations. Unlike the widely used universal repulsive potentials such as the Moliere or ZBL parameterizations, this new potential, referred to as DFT-ArSi, is developed via localized basis density functional theory. Sputter yields for Si obtained with the DFT-ArSi potential at 500 eV and 1 keV incident energies are found to be within 6% and 2% of experimental results, respectively, while errors using existing potentials are typically on the order of 11%. The DFT-ArSi potential differs from existing empirical potentials in the ∼1 Å interatomic separation range which is shown to be the most important range for modeling low-to-medium energy ion bombardment.

Original languageEnglish (US)
Pages (from-to)1061-1066
Number of pages6
JournalNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume267
Issue number7
DOIs
StatePublished - Apr 15 2009

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Discrete Fourier transforms
Ion bombardment
Parameterization
Density functional theory
Molecular dynamics
bombardment
Silicon
parameterization
energy
ions
molecular dynamics
density functional theory
silicon
interactions

Keywords

  • Density functional theory
  • Interatomic potential
  • Sputter yield

ASJC Scopus subject areas

  • Instrumentation
  • Nuclear and High Energy Physics

Cite this

@article{76ba163840ad475895a574d9decd30c6,
title = "Improved calculation of Si sputter yield via first principles derived interatomic potential",
abstract = "Silicon sputter yield under medium energy Ar+ ion bombardment is calculated via molecular dynamics, using a highly accurate interatomic potential for Ar-Si interactions derived from first-principles calculations. Unlike the widely used universal repulsive potentials such as the Moliere or ZBL parameterizations, this new potential, referred to as DFT-ArSi, is developed via localized basis density functional theory. Sputter yields for Si obtained with the DFT-ArSi potential at 500 eV and 1 keV incident energies are found to be within 6{\%} and 2{\%} of experimental results, respectively, while errors using existing potentials are typically on the order of 11{\%}. The DFT-ArSi potential differs from existing empirical potentials in the ∼1 {\AA} interatomic separation range which is shown to be the most important range for modeling low-to-medium energy ion bombardment.",
keywords = "Density functional theory, Interatomic potential, Sputter yield",
author = "Hossain, {M. Z.} and Freund, {J. B.} and Johnson, {H. T.}",
year = "2009",
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language = "English (US)",
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journal = "Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms",
issn = "0168-583X",
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T1 - Improved calculation of Si sputter yield via first principles derived interatomic potential

AU - Hossain, M. Z.

AU - Freund, J. B.

AU - Johnson, H. T.

PY - 2009/4/15

Y1 - 2009/4/15

N2 - Silicon sputter yield under medium energy Ar+ ion bombardment is calculated via molecular dynamics, using a highly accurate interatomic potential for Ar-Si interactions derived from first-principles calculations. Unlike the widely used universal repulsive potentials such as the Moliere or ZBL parameterizations, this new potential, referred to as DFT-ArSi, is developed via localized basis density functional theory. Sputter yields for Si obtained with the DFT-ArSi potential at 500 eV and 1 keV incident energies are found to be within 6% and 2% of experimental results, respectively, while errors using existing potentials are typically on the order of 11%. The DFT-ArSi potential differs from existing empirical potentials in the ∼1 Å interatomic separation range which is shown to be the most important range for modeling low-to-medium energy ion bombardment.

AB - Silicon sputter yield under medium energy Ar+ ion bombardment is calculated via molecular dynamics, using a highly accurate interatomic potential for Ar-Si interactions derived from first-principles calculations. Unlike the widely used universal repulsive potentials such as the Moliere or ZBL parameterizations, this new potential, referred to as DFT-ArSi, is developed via localized basis density functional theory. Sputter yields for Si obtained with the DFT-ArSi potential at 500 eV and 1 keV incident energies are found to be within 6% and 2% of experimental results, respectively, while errors using existing potentials are typically on the order of 11%. The DFT-ArSi potential differs from existing empirical potentials in the ∼1 Å interatomic separation range which is shown to be the most important range for modeling low-to-medium energy ion bombardment.

KW - Density functional theory

KW - Interatomic potential

KW - Sputter yield

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JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

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