Molecular dynamic simulation of low-energy FIB irradiation induced damage in diamond

Zhen Tong, Zongwei Xu, Wei Wu, Xichun Luo

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10 Citations (Scopus)

Abstract

In this article, a large scale multi-particle molecular dynamics (MD) simulation model was developed to study the dynamic structural changes in single crystal diamond under 5 keV Ga+ irradiation in conjunction with a transmission electron microscopy (TEM) experiment. The results show that the thickness of ion-induced damaged layer (∼9.0 nm) obtained from experiments and simulations has good accordance, which demonstrates the high accuracy achieved by the developed MD model. Using this model, the evolution of atomic defects, the spatial distributions of implanted Ga particles and the thermal spike at the very core collision area were analysed. The local thermal recrystallizations observed during each single ion collision process and the increase of the density of the non-diamond phase (mostly sp2 bonded) at irradiation area are fund to be the underling mechanisms responsible for ion fluence dependent amorphization of diamond observed in previous experiments.
LanguageEnglish
Pages38-44
Number of pages7
JournalNuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
Volume358
Early online date26 May 2015
DOIs
Publication statusPublished - 1 Sep 2015

Fingerprint

Molecular dynamics
Diamonds
diamonds
Irradiation
molecular dynamics
damage
irradiation
Computer simulation
Ions
ions
collisions
dynamic structural analysis
simulation
Amorphization
Experiments
Structural dynamics
spikes
dynamic models
Spatial distribution
energy

Keywords

  • molecular dynamics
  • focused ion beam
  • irradiation damage
  • amorphization
  • collision cascades

Cite this

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title = "Molecular dynamic simulation of low-energy FIB irradiation induced damage in diamond",
abstract = "In this article, a large scale multi-particle molecular dynamics (MD) simulation model was developed to study the dynamic structural changes in single crystal diamond under 5 keV Ga+ irradiation in conjunction with a transmission electron microscopy (TEM) experiment. The results show that the thickness of ion-induced damaged layer (∼9.0 nm) obtained from experiments and simulations has good accordance, which demonstrates the high accuracy achieved by the developed MD model. Using this model, the evolution of atomic defects, the spatial distributions of implanted Ga particles and the thermal spike at the very core collision area were analysed. The local thermal recrystallizations observed during each single ion collision process and the increase of the density of the non-diamond phase (mostly sp2 bonded) at irradiation area are fund to be the underling mechanisms responsible for ion fluence dependent amorphization of diamond observed in previous experiments.",
keywords = "molecular dynamics, focused ion beam, irradiation damage, amorphization, collision cascades",
author = "Zhen Tong and Zongwei Xu and Wei Wu and Xichun Luo",
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T1 - Molecular dynamic simulation of low-energy FIB irradiation induced damage in diamond

AU - Tong, Zhen

AU - Xu, Zongwei

AU - Wu, Wei

AU - Luo, Xichun

PY - 2015/9/1

Y1 - 2015/9/1

N2 - In this article, a large scale multi-particle molecular dynamics (MD) simulation model was developed to study the dynamic structural changes in single crystal diamond under 5 keV Ga+ irradiation in conjunction with a transmission electron microscopy (TEM) experiment. The results show that the thickness of ion-induced damaged layer (∼9.0 nm) obtained from experiments and simulations has good accordance, which demonstrates the high accuracy achieved by the developed MD model. Using this model, the evolution of atomic defects, the spatial distributions of implanted Ga particles and the thermal spike at the very core collision area were analysed. The local thermal recrystallizations observed during each single ion collision process and the increase of the density of the non-diamond phase (mostly sp2 bonded) at irradiation area are fund to be the underling mechanisms responsible for ion fluence dependent amorphization of diamond observed in previous experiments.

AB - In this article, a large scale multi-particle molecular dynamics (MD) simulation model was developed to study the dynamic structural changes in single crystal diamond under 5 keV Ga+ irradiation in conjunction with a transmission electron microscopy (TEM) experiment. The results show that the thickness of ion-induced damaged layer (∼9.0 nm) obtained from experiments and simulations has good accordance, which demonstrates the high accuracy achieved by the developed MD model. Using this model, the evolution of atomic defects, the spatial distributions of implanted Ga particles and the thermal spike at the very core collision area were analysed. The local thermal recrystallizations observed during each single ion collision process and the increase of the density of the non-diamond phase (mostly sp2 bonded) at irradiation area are fund to be the underling mechanisms responsible for ion fluence dependent amorphization of diamond observed in previous experiments.

KW - molecular dynamics

KW - focused ion beam

KW - irradiation damage

KW - amorphization

KW - collision cascades

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SN - 0168-583X

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