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

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

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:

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

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Radiation Monitoring Devices, Watertown, MA (United States)

Publication Date:: 2019-11-01

Research Org.:: Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1697980

Alternate Identifier(s):: OSTI ID: 1575289

Report Number(s):: SAND-2016-9994J
Journal ID: ISSN 1463-9076; 648073

Grant/Contract Number:: AC04-94AL85000; NA0003525

Resource Type:: Journal Article: Accepted Manuscript

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:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

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 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.  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".  United States.  https://doi.org/10.1039/c9cp04560k.  https://www.osti.gov/servlets/purl/1697980.

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@article{osti_1697980,

  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},

  url          = {https://www.osti.gov/biblio/1697980},
  journal      = {Physical Chemistry Chemical Physics. PCCP (Print)},

  issn         = {1463-9076},

  number       = 2,

  volume       = 22,

  place        = {United States},

  year         = {2019},

  month        = {11}

}

Copy to clipboard

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

Abstract

Citation Formats

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

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

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

Recent Results in TlBr Detector Crystals Performance journal, August 2009

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

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

Ionic current and polarization effect in TlBr journal, February 2013

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

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

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

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

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

Thallium Bromide Nuclear Radiation Detector Development journal, August 2009

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

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

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

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

Multiplication Processes for Slow Moving Dislocations journal, August 1950

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

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

Polarization Phenomena in TlBr Detectors journal, August 2009

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

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

Developing Larger TlBr Detectors—Detector Performance journal, June 2009

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

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

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

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

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

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

Recent Results in TlBr Detector Crystals Performance
journal, August 2009

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

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journal, September 2010

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

Ionic current and polarization effect in TlBr
journal, February 2013

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

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

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

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journal, May 2010

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

Thallium Bromide Nuclear Radiation Detector Development
journal, August 2009

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

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

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

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

Multiplication Processes for Slow Moving Dislocations
journal, August 1950

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

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

Polarization Phenomena in TlBr Detectors
journal, August 2009

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

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

Developing Larger TlBr Detectors—Detector Performance
journal, June 2009

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

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

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

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journal, January 1996