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Title: Monte Carlo simulation of electron thermalization in scintillator materials: Implications for scintillator nonproportionality

Abstract

The lack of reliable quantitative estimates of the length and time scales associated with hot electron thermalization after a gamma-ray induced energy cascade obscures the interplay of various microscopic processes controlling scintillator performance and hampers the search for improved detector materials. We apply a detailed microscopic kinetic Monte Carlo model of the creation and subsequent thermalization of hot electrons produced by gamma irradiation of six important scintillating crystals to determine the spatial extent of the cloud of excitations produced by gamma rays and the time required for the cloud to thermalize with the host lattice. The main ingredients of the model are ensembles of microscopic track structures produced upon gamma excitation (including the energy distribution of the excited carriers), numerical estimates of electron-phonon scattering rates, and a calculated particle dispersion to relate the speed and energy of excited carriers. All these ingredients are based on first-principles density functional theory calculations of the electronic and phonon band structures of the materials. The details of the Monte Carlo model are presented along with the results for thermalization time and distance distributions. Here, these results are discussed in light of previous work. It is found that among the studied materials, calculated thermalization distancesmore » are positively correlated with measured nonproportionality. In the important class of halide scintillators, the particle dispersion is found to be more influential than the largest phonon energy in determining the thermalization distance.« less

Authors:
ORCiD logo [1]; ORCiD logo [1];  [1];  [2];  [1]
+ Show Author Affiliations
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Univ. of Michigan, Ann Arbor, MI (United States)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1415294
Report Number(s):
PNNL-SA-128275
Journal ID: ISSN 0021-8979; TRN: US1800769
Grant/Contract Number:  
AC05-76RL01830
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 122; Journal Issue: 23; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS

Citation Formats

Prange, Micah P., Xie, YuLong, Campbell, Luke W., Gao, Fei, and Kerisit, Sebastien. Monte Carlo simulation of electron thermalization in scintillator materials: Implications for scintillator nonproportionality. United States: N. p., 2017. Web. doi:10.1063/1.4998966.
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Prange, Micah P., Xie, YuLong, Campbell, Luke W., Gao, Fei, & Kerisit, Sebastien. Monte Carlo simulation of electron thermalization in scintillator materials: Implications for scintillator nonproportionality. United States. https://doi.org/10.1063/1.4998966
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Prange, Micah P., Xie, YuLong, Campbell, Luke W., Gao, Fei, and Kerisit, Sebastien. Wed . "Monte Carlo simulation of electron thermalization in scintillator materials: Implications for scintillator nonproportionality". United States. https://doi.org/10.1063/1.4998966. https://www.osti.gov/servlets/purl/1415294.
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@article{osti_1415294,
title = {Monte Carlo simulation of electron thermalization in scintillator materials: Implications for scintillator nonproportionality},
author = {Prange, Micah P. and Xie, YuLong and Campbell, Luke W. and Gao, Fei and Kerisit, Sebastien},
abstractNote = {The lack of reliable quantitative estimates of the length and time scales associated with hot electron thermalization after a gamma-ray induced energy cascade obscures the interplay of various microscopic processes controlling scintillator performance and hampers the search for improved detector materials. We apply a detailed microscopic kinetic Monte Carlo model of the creation and subsequent thermalization of hot electrons produced by gamma irradiation of six important scintillating crystals to determine the spatial extent of the cloud of excitations produced by gamma rays and the time required for the cloud to thermalize with the host lattice. The main ingredients of the model are ensembles of microscopic track structures produced upon gamma excitation (including the energy distribution of the excited carriers), numerical estimates of electron-phonon scattering rates, and a calculated particle dispersion to relate the speed and energy of excited carriers. All these ingredients are based on first-principles density functional theory calculations of the electronic and phonon band structures of the materials. The details of the Monte Carlo model are presented along with the results for thermalization time and distance distributions. Here, these results are discussed in light of previous work. It is found that among the studied materials, calculated thermalization distances are positively correlated with measured nonproportionality. In the important class of halide scintillators, the particle dispersion is found to be more influential than the largest phonon energy in determining the thermalization distance.},
doi = {10.1063/1.4998966},
journal = {Journal of Applied Physics},
number = 23,
volume = 122,
place = {United States},
year = {Wed Dec 20 00:00:00 EST 2017},
month = {Wed Dec 20 00:00:00 EST 2017}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1063/1.4998966
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Cited by: 12 works
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Figures / Tables:

Table 1 Table 1: Dimensions that determine the basis of plane-waves for each material.
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    Works referencing / citing this record:

    Electronic response of aluminum-bearing minerals
    journal, July 2018

    • Prange, Micah P.; Zhang, Xin; Ilton, Eugene S.
    • The Journal of Chemical Physics, Vol. 149, Issue 2
    • DOI: 10.1063/1.5037104

    Low temperature scintillation properties of Ga 2 O 3
    journal, August 2019

    • Mykhaylyk, V. B.; Kraus, H.; Kapustianyk, V.
    • Applied Physics Letters, Vol. 115, Issue 8
    • DOI: 10.1063/1.5119130

    Ab initio calculations of the rate of carrier trapping and release at dopant sites in NaI: Tl beyond the harmonic approximation
    journal, January 2020

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      Figures / Tables found in this record:

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      Table 2 (p. 18)table
      Fig. 5 (p. 19)figure
      Fig. 6 (p. 22)figure
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