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

Zhen Tong; Zongwei Xu; Wei Wu; Xichun Luo

doi:10.1016/j.nimb.2015.05.023

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

Zhen Tong, Zongwei Xu, Wei Wu, Xichun Luo

Research output: Contribution to journal › Article › peer-review

25 Citations (Scopus)

Abstract

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.

Original language	English
Article number	61082
Pages (from-to)	38-44
Number of pages	7
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	358
DOIs	https://doi.org/10.1016/j.nimb.2015.05.023
Publication status	Published - 27 May 2015

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title = "Molecular dynamic simulation of low-energy FIB irradiation induced damage in diamond",

abstract = "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 = "Amorphization, Collision cascades, Focused ion beam, Irradiation damage, Molecular dynamics",

author = "Zhen Tong and Zongwei Xu and Wei Wu and Xichun Luo",

year = "2015",

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doi = "10.1016/j.nimb.2015.05.023",

language = "English",

volume = "358",

pages = "38--44",

journal = "Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms",

issn = "0168-583X",

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}

TY - JOUR

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 - 2015/5/27

Y1 - 2015/5/27

N2 - 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.

AB - 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.

KW - Amorphization

KW - Collision cascades

KW - Focused ion beam

KW - Irradiation damage

KW - Molecular dynamics

UR - http://www.scopus.com/inward/record.url?scp=84930227252&partnerID=8YFLogxK

U2 - 10.1016/j.nimb.2015.05.023

DO - 10.1016/j.nimb.2015.05.023

M3 - Article

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VL - 358

SP - 38

EP - 44

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

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

SN - 0168-583X

M1 - 61082

ER -

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

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