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

doi:https://doi.org/10.1039/c9cp04560k

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:

^[1]; Foster, M. E. ^[2]; Yang, P. ^[3]; Rodriguez, M. A. ^[4]; Kim, H. ^[5]; Cirignano, L. J. ^[5]; Doty, F. P. ^[6]

Mechanics of Materials Department;Sandia National Laboratories;Livermore;USA
Materials Chemistry Department;Sandia National Laboratories;Livermore;USA
Electronic, Optical, and Nano Department;Sandia National Laboratories;Albuquerque;USA
Materials Characterization and Performance Department;Sandia National Laboratories;Albuquerque;USA
Radiation Monitoring Devices;Watertown;USA
Radiation and Nuclear Detection Materials and Analysis Department;Sandia National Laboratories;Livermore;USA

Publication Date:: 2019-11-01

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.

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                    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

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                    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.

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

Abstract

Citation Formats

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

Thallium Bromide Nuclear Radiation Detector Development journal, August 2009

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

Recent Results in TlBr Detector Crystals Performance journal, August 2009

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

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

Cathode Degradation in Thallium Bromide Devices journal, June 2015

Polarization Phenomena in TlBr Detectors journal, August 2009

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

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

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

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

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

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

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

Ionic current and polarization effect in TlBr journal, February 2013

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

A molecular dynamics study of ionic conduction in CuI. I. Derivation of the interionic potential from dynamic properties journal, December 1995

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

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

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

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

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

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

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

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

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory journal, April 1997

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

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

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

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

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

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

Advances in crystal growth, device fabrication and characterization of thallium bromide detectors for room temperature applications journal, October 2016

Developing Larger TlBr Detectors—Detector Performance journal, June 2009

Multiplication Processes for Slow Moving Dislocations journal, August 1950

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

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

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journal, August 2009

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

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Stable room-temperature thallium bromide semiconductor radiation detectors
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journal, June 2015

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journal, August 2009

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

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journal, June 2007

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

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journal, August 2009

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journal, September 2010

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journal, September 2013

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

Ionic current and polarization effect in TlBr
journal, February 2013

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

A molecular dynamics study of ionic conduction in CuI. I. Derivation of the interionic potential from dynamic properties
journal, December 1995

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

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

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

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

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

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

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

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

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
journal, April 1997

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

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

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

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

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

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

Advances in crystal growth, device fabrication and characterization of thallium bromide detectors for room temperature applications
journal, October 2016

Developing Larger TlBr Detectors—Detector Performance
journal, June 2009

Multiplication Processes for Slow Moving Dislocations
journal, August 1950

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journal, March 1972