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

Prange, Micah P.; Xie, YuLong; Campbell, Luke W.; Gao, Fei; Kerisit, Sebastien

doi:10.1063/1.4998966

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

Journal Article · 21 December 2017 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4998966· OSTI ID:1426365

^[1]; ^[2]; Campbell, Luke W. ^[3]; Gao, Fei ^[4]; Kerisit, Sebastien ^[1]

Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA
Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA
National Security Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA
Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, Michigan 48109, USA

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. Details of the Monte Carlo model are presented along with results for thermalization time and distance distributions. 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.

Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1426365

Report Number(s):: PNNL-SA-128275; DN2001000

Journal Information:: Journal of Applied Physics, Vol. 122, Issue 23; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

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