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

Zhou, X. W.; Foster, M. E.; Yang, P.; Rodriguez, M. A.; Kim, H.; Cirignano, L. J.; Doty, F. P.

doi:10.1039/c9cp04560k

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

Journal Article · Fri Nov 01 04:00:00 EDT 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c9cp04560k· OSTI ID:1333379

^[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

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.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

DOE Contract Number:: AC04-94AL85000

OSTI ID:: 1333379

Report Number(s):: SAND--2016-8023J; 646706

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 2 Vol. 22; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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

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