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

Zhou, X. W.; Foster, M. E.; Yang, P.; Doty, F. P.

doi:10.1557/adv.2016.506

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

Journal Article · Wed Jul 13 00:00:00 EDT 2016 · MRS Advances

DOI:https://doi.org/10.1557/adv.2016.506· OSTI ID:1339289

Zhou, X. W. ^[1]; Foster, M. E. ^[1]; Yang, P. ^[2]; Doty, F. P. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

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.

View Accepted Manuscript (DOE)

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

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

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1339289

Report Number(s):: SAND--2016-1469J; PII: S2059852116005065

Journal Information:: MRS Advances, Journal Name: MRS Advances Journal Issue: 35 Vol. 1; ISSN 2059-8521; ISSN applab

Publisher:: Materials Research Society (MRS)Copyright Statement

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 Zhou, X. W.; Foster, M. E.; Yang, P. Physical Chemistry Chemical Physics, Vol. 22, Issue 2 https://doi.org/10.1039/c9cp04560k	journal	January 2020

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