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Title: Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals [Molecular dynamics "Development" of aging resistant TlBr crystals]

Abstract

It has been widely believed that crystalline TlBr can surpass CdZnTe to become the leading semiconductor for γ- and X- radiation detection. The major hurdle to this transition is the rapid aging of TlBr under the operating electrical field. Here, while ionic migration of vacancies has been traditionally the root cause for property degradation, quantum mechanical calculations indicated that the vacancy concentration needed to cause the observed aging must be orders of magnitude higher than the usual theoretical estimate. Recent molecular dynamics simulations and X-ray diffract ion experiments have shown that electrical fields can drive the motion of edge dislocations in both slip and climb directions. Furthermore, these combined motions eject a large number of vacancies. Both dislocation mot ion and vacancy ejection can account for the rapid aging of the TlBr detectors. Based on these new discoveries, the present work applies molecular dynamics simulations to “develop” aging-resistant TlBr crystals by inhibiting dislocation motions.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [5];  [5];  [6]
  1. Mechanics of Materials Department;Sandia National Laboratories;Livermore;USA
  2. Materials Chemistry Department;Sandia National Laboratories;Livermore;USA
  3. Electronic, Optical, and Nano Department;Sandia National Laboratories;Albuquerque;USA
  4. Materials Characterization and Performance Department;Sandia National Laboratories;Albuquerque;USA
  5. Radiation Monitoring Devices;Watertown;USA
  6. Radiation and Nuclear Detection Materials and Analysis Department;Sandia National Laboratories;Livermore;USA
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1333379
Report Number(s):
SAND-2016-8023J
Journal ID: ISSN 1463-9076; 646706
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 22; Journal Issue: 2; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 36 MATERIALS SCIENCE; molecular dynamics; TlBr crystal; radiation detection; semiconductor; dislocation motion; ionic migration

Citation Formats

Zhou, X. W., Foster, M. E., Yang, P., Rodriguez, M. A., Kim, H., Cirignano, L. J., and Doty, F. P. Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals [Molecular dynamics "Development" of aging resistant TlBr crystals]. United States: N. p., 2019. Web. doi:10.1039/c9cp04560k.
Zhou, X. W., Foster, M. E., Yang, P., Rodriguez, M. A., Kim, H., Cirignano, L. J., & Doty, F. P. Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals [Molecular dynamics "Development" of aging resistant TlBr crystals]. United States. https://doi.org/10.1039/c9cp04560k
Zhou, X. W., Foster, M. E., Yang, P., Rodriguez, M. A., Kim, H., Cirignano, L. J., and Doty, F. P. Fri . "Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals [Molecular dynamics "Development" of aging resistant TlBr crystals]". United States. https://doi.org/10.1039/c9cp04560k. https://www.osti.gov/servlets/purl/1333379.
@article{osti_1333379,
title = {Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals [Molecular dynamics "Development" of aging resistant TlBr crystals]},
author = {Zhou, X. W. and Foster, M. E. and Yang, P. and Rodriguez, M. A. and Kim, H. and Cirignano, L. J. and Doty, F. P.},
abstractNote = {It has been widely believed that crystalline TlBr can surpass CdZnTe to become the leading semiconductor for γ- and X- radiation detection. The major hurdle to this transition is the rapid aging of TlBr under the operating electrical field. Here, while ionic migration of vacancies has been traditionally the root cause for property degradation, quantum mechanical calculations indicated that the vacancy concentration needed to cause the observed aging must be orders of magnitude higher than the usual theoretical estimate. Recent molecular dynamics simulations and X-ray diffract ion experiments have shown that electrical fields can drive the motion of edge dislocations in both slip and climb directions. Furthermore, these combined motions eject a large number of vacancies. Both dislocation mot ion and vacancy ejection can account for the rapid aging of the TlBr detectors. Based on these new discoveries, the present work applies molecular dynamics simulations to “develop” aging-resistant TlBr crystals by inhibiting dislocation motions.},
doi = {10.1039/c9cp04560k},
url = {https://www.osti.gov/biblio/1333379}, journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 2,
volume = 22,
place = {United States},
year = {2019},
month = {11}
}

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