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Title: Molecular dynamics simulations of dislocations in TlBr crystals under an electrical field

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:
 [1] ;  [1] ;  [2] ;  [1]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Report Number(s):
SAND-2016-1469J
Journal ID: ISSN 2059-8521; applab; PII: S2059852116005065; TRN: US1701787
Grant/Contract Number:
AC04-94AL85000
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)
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)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; 36 MATERIALS SCIENCE; Tl; Br; defects
OSTI Identifier:
1339289

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., 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. doi:10.1557/adv.2016.506.
Zhou, X. W., Foster, M. E., Yang, P., and Doty, F. P.. 2016. "Molecular dynamics simulations of dislocations in TlBr crystals under an electrical field". United States. doi: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 = {2016},
month = {7}
}