Molecular dynamics simulations of dislocations in TlBr crystals under an electrical field
Abstract
TlBr crystals have superior radiation detection properties; however, their properties degrade in the range of hours to weeks when an operating electrical field is applied. To account for this rapid degradation using the widely-accepted vacancy migration mechanism, the vacancy concentration must be orders of magnitude higher than any conventional estimates. The present work has incorporated a new analytical variable charge model in molecular dynamics (MD) simulations to examine the structural changes of materials under electrical fields. Our simulations indicate that dislocations in TlBr move under electrical fields. As a result, this discovery can lead to new understanding of TlBr aging mechanisms under external fields.
- Authors:
-
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Publication Date:
- 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:
- 1339289
- Report Number(s):
- SAND-2016-1469J
Journal ID: ISSN 2059-8521; applab; PII: S2059852116005065; TRN: US1701787
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- MRS Advances
- Additional Journal Information:
- Journal Volume: 1; Journal Issue: 35; Journal ID: ISSN 2059-8521
- Publisher:
- Materials Research Society (MRS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; 36 MATERIALS SCIENCE; Tl; Br; defects
Citation Formats
Zhou, X. W., Foster, M. E., Yang, P., and Doty, F. P. Molecular dynamics simulations of dislocations in TlBr crystals under an electrical field. United States: N. p., 2016.
Web. doi:10.1557/adv.2016.506.
Zhou, X. W., Foster, M. E., Yang, P., & Doty, F. P. Molecular dynamics simulations of dislocations in TlBr crystals under an electrical field. United States. https://doi.org/10.1557/adv.2016.506
Zhou, X. W., Foster, M. E., Yang, P., and Doty, F. P. Wed .
"Molecular dynamics simulations of dislocations in TlBr crystals under an electrical field". United States. https://doi.org/10.1557/adv.2016.506. https://www.osti.gov/servlets/purl/1339289.
@article{osti_1339289,
title = {Molecular dynamics simulations of dislocations in TlBr crystals under an electrical field},
author = {Zhou, X. W. and Foster, M. E. and Yang, P. and Doty, F. P.},
abstractNote = {TlBr crystals have superior radiation detection properties; however, their properties degrade in the range of hours to weeks when an operating electrical field is applied. To account for this rapid degradation using the widely-accepted vacancy migration mechanism, the vacancy concentration must be orders of magnitude higher than any conventional estimates. The present work has incorporated a new analytical variable charge model in molecular dynamics (MD) simulations to examine the structural changes of materials under electrical fields. Our simulations indicate that dislocations in TlBr move under electrical fields. As a result, this discovery can lead to new understanding of TlBr aging mechanisms under external fields.},
doi = {10.1557/adv.2016.506},
journal = {MRS Advances},
number = 35,
volume = 1,
place = {United States},
year = {Wed Jul 13 00:00:00 EDT 2016},
month = {Wed Jul 13 00:00:00 EDT 2016}
}
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Works referencing / citing this record:
Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals
journal, January 2020
- Zhou, X. W.; Foster, M. E.; Yang, P.
- Physical Chemistry Chemical Physics, Vol. 22, Issue 2