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Title: Molecular dynamics investigation of hexagonal boron nitride sputtering and sputtered particle characteristics

Abstract

The sputtering of hexagonal boron nitride (h-BN) by impacts of energetic xenon ions is investigated using a molecular dynamics (MD) model. The model is implemented within an open-source MD framework that utilizes graphics processing units to accelerate its calculations, allowing the sputtering process to be studied in much greater detail than has been feasible in the past. Integrated sputter yields are computed over a range of ion energies from 20 eV to 300 eV, and incidence angles from 0° to 75°. Sputtering of boron is shown to occur at energies as low as 40 eV at normal incidence, and sputtering of nitrogen at as low as 30 eV at normal incidence, suggesting a threshold energy between 20 eV and 40 eV. The sputter yields at 0° incidence are compared to existing experimental data and are shown to agree well over the range of ion energies investigated. The semi-empirical Bohdansky curve and an empirical exponential function are fit to the data at normal incidence, and the threshold energy for sputtering is calculated from the Bohdansky curve fit as 35 ± 2 eV. These results are shown to compare well with experimental observations that the threshold energy lies between 20 eV and 40 eV. It is demonstrated that h-BN sputters predominantly as atomicmore » boron and diatomic nitrogen, and the velocity distribution function (VDF) of sputtered boron atoms is investigated. The calculated VDFs are found to reproduce the Sigmund-Thompson distribution predicted by Sigmund's linear cascade theory of sputtering. The average surface binding energy computed from Sigmund-Thompson curve fits is found to be 4.5 eV for ion energies of 100 eV and greater. This compares well to the value of 4.8 eV determined from independent experiments.« less

Authors:
;  [1]
  1. Department of Aerospace Engineering, University of Michigan, Ann Arbor, Michigan 48109 (United States)
Publication Date:
OSTI Identifier:
22597732
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 120; Journal Issue: 5; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BINDING ENERGY; BORON; BORON NITRIDES; CASCADE THEORY; COMPARATIVE EVALUATIONS; DIAGRAMS; DISTRIBUTION FUNCTIONS; INCIDENCE ANGLE; MOLECULAR DYNAMICS METHOD; NITROGEN; SPUTTERING; SURFACES; THRESHOLD ENERGY; VELOCITY; XENON IONS

Citation Formats

Smith, Brandon D., E-mail: bradenis@umich.edu, and Boyd, Iain D.. Molecular dynamics investigation of hexagonal boron nitride sputtering and sputtered particle characteristics. United States: N. p., 2016. Web. doi:10.1063/1.4958869.
Smith, Brandon D., E-mail: bradenis@umich.edu, & Boyd, Iain D.. Molecular dynamics investigation of hexagonal boron nitride sputtering and sputtered particle characteristics. United States. doi:10.1063/1.4958869.
Smith, Brandon D., E-mail: bradenis@umich.edu, and Boyd, Iain D.. Sun . "Molecular dynamics investigation of hexagonal boron nitride sputtering and sputtered particle characteristics". United States. doi:10.1063/1.4958869.
@article{osti_22597732,
title = {Molecular dynamics investigation of hexagonal boron nitride sputtering and sputtered particle characteristics},
author = {Smith, Brandon D., E-mail: bradenis@umich.edu and Boyd, Iain D.},
abstractNote = {The sputtering of hexagonal boron nitride (h-BN) by impacts of energetic xenon ions is investigated using a molecular dynamics (MD) model. The model is implemented within an open-source MD framework that utilizes graphics processing units to accelerate its calculations, allowing the sputtering process to be studied in much greater detail than has been feasible in the past. Integrated sputter yields are computed over a range of ion energies from 20 eV to 300 eV, and incidence angles from 0° to 75°. Sputtering of boron is shown to occur at energies as low as 40 eV at normal incidence, and sputtering of nitrogen at as low as 30 eV at normal incidence, suggesting a threshold energy between 20 eV and 40 eV. The sputter yields at 0° incidence are compared to existing experimental data and are shown to agree well over the range of ion energies investigated. The semi-empirical Bohdansky curve and an empirical exponential function are fit to the data at normal incidence, and the threshold energy for sputtering is calculated from the Bohdansky curve fit as 35 ± 2 eV. These results are shown to compare well with experimental observations that the threshold energy lies between 20 eV and 40 eV. It is demonstrated that h-BN sputters predominantly as atomic boron and diatomic nitrogen, and the velocity distribution function (VDF) of sputtered boron atoms is investigated. The calculated VDFs are found to reproduce the Sigmund-Thompson distribution predicted by Sigmund's linear cascade theory of sputtering. The average surface binding energy computed from Sigmund-Thompson curve fits is found to be 4.5 eV for ion energies of 100 eV and greater. This compares well to the value of 4.8 eV determined from independent experiments.},
doi = {10.1063/1.4958869},
journal = {Journal of Applied Physics},
number = 5,
volume = 120,
place = {United States},
year = {Sun Aug 07 00:00:00 EDT 2016},
month = {Sun Aug 07 00:00:00 EDT 2016}
}