skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on November 1, 2020

Title: Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals

Abstract

MD simulation of dislocation migration under an electrical field.

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:
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1575289
Grant/Contract Number:  
NA-0003525
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 22 Journal Issue: 2; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

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. United Kingdom: N. p., 2020. 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. United Kingdom. doi:10.1039/C9CP04560K.
Zhou, X. W., Foster, M. E., Yang, P., Rodriguez, M. A., Kim, H., Cirignano, L. J., and Doty, F. P. Thu . "Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals". United Kingdom. doi:10.1039/C9CP04560K.
@article{osti_1575289,
title = {Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing 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 = {MD simulation of dislocation migration under an electrical field.},
doi = {10.1039/C9CP04560K},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 2,
volume = 22,
place = {United Kingdom},
year = {2020},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on November 1, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

A dislocation multiplication mechanism operating close to a surface
journal, March 1972


Visualization of TlBr ionic transport mechanism by the Accelerated Device Degradation technique
journal, June 2015

  • Datta, Amlan; Becla, Piotr; Motakef, Shariar
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 784
  • DOI: 10.1016/j.nima.2015.01.021

Temperature Dependence in the Long-Term Stability of the TlBr Detector
journal, August 2009

  • da Costa, FÁbio Eduardo; de Mesquita, Carlos Henrique; Hamada, Margarida Mizue
  • IEEE Transactions on Nuclear Science, Vol. 56, Issue 4
  • DOI: 10.1109/TNS.2009.2024678

Recent Results in TlBr Detector Crystals Performance
journal, August 2009

  • Shorohov, Mihail; Kouznetsov, Mihail; Lisitskiy, Igor
  • IEEE Transactions on Nuclear Science, Vol. 56, Issue 4
  • DOI: 10.1109/TNS.2009.2022015

Ionic conduction in Na+-β-alumina studied by molecular dynamics simulation
journal, August 2000


Polarization effects in thallium bromide x-ray detectors
journal, September 2010

  • Kozorezov, A.; Gostilo, V.; Owens, A.
  • Journal of Applied Physics, Vol. 108, Issue 6
  • DOI: 10.1063/1.3481433

Fabrication Methodology of Enhanced Stability Room Temperature TlBr Gamma Detectors
journal, April 2013

  • Conway, A. M.; Voss, L. F.; Nelson, A. J.
  • IEEE Transactions on Nuclear Science, Vol. 60, Issue 2
  • DOI: 10.1109/TNS.2013.2252363

Ionic current and polarization effect in TlBr
journal, February 2013


The stability of TlBr detectors at low temperature
journal, November 2010

  • Dönmez, Burçin; He, Zhong; Kim, Hadong
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 623, Issue 3
  • DOI: 10.1016/j.nima.2010.08.024

Molecular Dynamics Simulations of Dislocations in TlBr Crystals under an Electrical Field
journal, January 2016


Cadmium zinc telluride and its use as a nuclear radiation detector material
journal, April 2001

  • Schlesinger, T. E.; Toney, J. E.; Yoon, H.
  • Materials Science and Engineering: R: Reports, Vol. 32, Issue 4-5
  • DOI: 10.1016/S0927-796X(01)00027-4

Molecular dynamics simulation of the complex dopant effect on the super-ionic conduction and microstructure of zirconia-based solid electrolytes
journal, May 2010

  • Tung, Kuo-Lun; Chang, Kai-Shiun; Hsiung, Chi-Chung
  • Separation and Purification Technology, Vol. 73, Issue 1
  • DOI: 10.1016/j.seppur.2009.07.026

Influence of crystalline surface quality on TlBr radiation detector performance
journal, October 2005

  • Oliveira, I. B.; Costa, F. E.; Kiyohara, P. K.
  • IEEE Transactions on Nuclear Science, Vol. 52, Issue 5
  • DOI: 10.1109/TNS.2005.856788

Thallium Bromide Nuclear Radiation Detector Development
journal, August 2009

  • Churilov, Alexei V.; Ciampi, Guido; Kim, Hadong
  • IEEE Transactions on Nuclear Science, Vol. 56, Issue 4
  • DOI: 10.1109/TNS.2009.2021424

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Temperature Dependence of Spectroscopic Performance of Thallium Bromide X- and Gamma-Ray Detectors
journal, August 2007

  • Onodera, Toshiyuki; Hitomi, Keitaro; Shoji, Tadayoshi
  • IEEE Transactions on Nuclear Science, Vol. 54, Issue 4
  • DOI: 10.1109/TNS.2007.902703

Cathode Degradation in Thallium Bromide Devices
journal, June 2015


Molecular dynamics simulation on ionic conduction process of oxygen in Ce1−xMxO2−x/2
journal, December 2011


Degradation effects in TlBr single crystals under prolonged bias voltage
journal, June 2007

  • Kozlov, V.; Kemell, M.; Vehkamäki, M.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 576, Issue 1
  • DOI: 10.1016/j.nima.2007.01.110

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009


Spectroscopic performance and long-term stability of thallium bromide radiation detectors
journal, November 2006

  • Onodera, Toshiyuki; Hitomi, Keitato; Shoji, Tadayoshi
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 568, Issue 1
  • DOI: 10.1016/j.nima.2006.06.016

Point defects in Cd(Zn)Te and TlBr: Theory
journal, September 2013


Multiplication Processes for Slow Moving Dislocations
journal, August 1950


Single detectors and pixel arrays based on TlBr
journal, October 2002

  • Gostilo, V.; Owens, A.; Bavdaz, M.
  • IEEE Transactions on Nuclear Science, Vol. 49, Issue 5
  • DOI: 10.1109/TNS.2002.803858

Polarization Phenomena in TlBr Detectors
journal, August 2009

  • Hitomi, Keitaro; Kikuchi, Yohei; Shoji, Tadayoshi
  • IEEE Transactions on Nuclear Science, Vol. 56, Issue 4
  • DOI: 10.1109/TNS.2009.2013349

Simultaneous Control of Ionic and Electronic Conductivity in Materials: Thallium Bromide Case Study
journal, June 2012


Stable room-temperature thallium bromide semiconductor radiation detectors
journal, October 2017

  • Datta, A.; Fiala, J.; Becla, P.
  • APL Materials, Vol. 5, Issue 10
  • DOI: 10.1063/1.5001181

Computer simulation of local order in condensed phases of silicon
journal, April 1985


Developing Larger TlBr Detectors—Detector Performance
journal, June 2009

  • Kim, H.; Cirignano, L.; Churilov, A.
  • IEEE Transactions on Nuclear Science, Vol. 56, Issue 3
  • DOI: 10.1109/TNS.2009.2014756

Molecular dynamics analysis of ionic conduction mechanism in yttria-stabilized zirconia
journal, November 1999


A method for suppressing polarization phenomena in TlBr detectors
journal, January 2008

  • Hitomi, Keitaro; Shoji, Tadayoshi; Niizeki, Yoshio
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 585, Issue 1-2
  • DOI: 10.1016/j.nima.2007.11.012

Thallium bromide optical and radiation detectors for X-ray and gamma-ray spectroscopy
journal, October 2002

  • Hitomi, K.; Matsumoto, M.; Muroi, O.
  • IEEE Transactions on Nuclear Science, Vol. 49, Issue 5
  • DOI: 10.1109/TNS.2002.803851

Ionic conduction in LiI??,?-alumina: molecular dynamics study
journal, November 2004


A molecular dynamics study of ionic conduction in CuI. II. Local ionic motion and conduction mechanisms
journal, January 1996