Molecular dynamics simulations of cascade events in AlN

Michaela Kempner; Jesse M. Sestito; Yan Wang; Eva Zarkadoula

doi:10.1016/j.rinma.2023.100383

Molecular dynamics simulations of cascade events in AlN

Michaela Kempner, Jesse M. Sestito, Yan Wang, Eva Zarkadoula

Nanomaterials Theory Institute

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

5 Scopus citations

Abstract

The radiation tolerance and the ability to retain its piezoelectric response make aluminum nitride (AlN) a good candidate for emerging sensing technologies in nuclear reactor environments. Furthermore, it has been shown that doping the ceramic with additional metals can further improve the piezoelectric response. Fundamental understanding of the response of AlN to radiation is important for ultimately improving the material's properties. In this paper, we use molecular dynamics and a recently developed interatomic potential fitted to defect energies to investigate low energy collision cascades in AlN. We additionally investigate the electronic stopping effect in the damage production for 20 keV Al ions. Our results show that for all energies the number of Al surviving defects is larger than that of N defects. Additionally, we find that even though the ballistic energy loss is the dominating mechanism, it is important to take into account the electronic stopping in order not to overestimate the number of defects.

Original language	English
Article number	100383
Journal	Results in Materials
Volume	17
DOIs	https://doi.org/10.1016/j.rinma.2023.100383
State	Published - Mar 2023

Funding

This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).This work was supported in part by National Science Foundation under grant CMMI-1663227. EZ was supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy. This work was supported in part by National Science Foundation under grant CMMI-1663227 . EZ was supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory , managed by UT- Battelle , LLC, for the U. S. Department of Energy.

Funders	Funder number
DOE Public Access Plan
United States Government
National Science Foundation	CMMI-1663227
U.S. Department of Energy
Oak Ridge National Laboratory

Keywords

Aluminum nitride
Cascades
Molecular dynamics
Radiation damage

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10.1016/j.rinma.2023.100383

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title = "Molecular dynamics simulations of cascade events in AlN",

abstract = "The radiation tolerance and the ability to retain its piezoelectric response make aluminum nitride (AlN) a good candidate for emerging sensing technologies in nuclear reactor environments. Furthermore, it has been shown that doping the ceramic with additional metals can further improve the piezoelectric response. Fundamental understanding of the response of AlN to radiation is important for ultimately improving the material's properties. In this paper, we use molecular dynamics and a recently developed interatomic potential fitted to defect energies to investigate low energy collision cascades in AlN. We additionally investigate the electronic stopping effect in the damage production for 20 keV Al ions. Our results show that for all energies the number of Al surviving defects is larger than that of N defects. Additionally, we find that even though the ballistic energy loss is the dominating mechanism, it is important to take into account the electronic stopping in order not to overestimate the number of defects.",

keywords = "Aluminum nitride, Cascades, Molecular dynamics, Radiation damage",

author = "Michaela Kempner and Sestito, {Jesse M.} and Yan Wang and Eva Zarkadoula",

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T1 - Molecular dynamics simulations of cascade events in AlN

AU - Kempner, Michaela

AU - Sestito, Jesse M.

AU - Wang, Yan

AU - Zarkadoula, Eva

PY - 2023/3

Y1 - 2023/3

N2 - The radiation tolerance and the ability to retain its piezoelectric response make aluminum nitride (AlN) a good candidate for emerging sensing technologies in nuclear reactor environments. Furthermore, it has been shown that doping the ceramic with additional metals can further improve the piezoelectric response. Fundamental understanding of the response of AlN to radiation is important for ultimately improving the material's properties. In this paper, we use molecular dynamics and a recently developed interatomic potential fitted to defect energies to investigate low energy collision cascades in AlN. We additionally investigate the electronic stopping effect in the damage production for 20 keV Al ions. Our results show that for all energies the number of Al surviving defects is larger than that of N defects. Additionally, we find that even though the ballistic energy loss is the dominating mechanism, it is important to take into account the electronic stopping in order not to overestimate the number of defects.

AB - The radiation tolerance and the ability to retain its piezoelectric response make aluminum nitride (AlN) a good candidate for emerging sensing technologies in nuclear reactor environments. Furthermore, it has been shown that doping the ceramic with additional metals can further improve the piezoelectric response. Fundamental understanding of the response of AlN to radiation is important for ultimately improving the material's properties. In this paper, we use molecular dynamics and a recently developed interatomic potential fitted to defect energies to investigate low energy collision cascades in AlN. We additionally investigate the electronic stopping effect in the damage production for 20 keV Al ions. Our results show that for all energies the number of Al surviving defects is larger than that of N defects. Additionally, we find that even though the ballistic energy loss is the dominating mechanism, it is important to take into account the electronic stopping in order not to overestimate the number of defects.

KW - Aluminum nitride

KW - Cascades

KW - Molecular dynamics

KW - Radiation damage

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Molecular dynamics simulations of cascade events in AlN

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