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Molecular Dynamics Simulations of Dislocations in TlBr Crystals under an Electrical Field

Published online by Cambridge University Press:  13 July 2016

X. W. Zhou,
M. E. Foster,
P. Yang and
F. P. Doty
X. W. Zhou*
Affiliation:
Sandia National Laboratories, 7011 East Avenue, Livermore, CA 94550, U.S.A.
M. E. Foster
Affiliation:
Sandia National Laboratories, 7011 East Avenue, Livermore, CA 94550, U.S.A.
P. Yang
Affiliation:
Sandia National Laboratories, 1515 Eubank SE, Albuquerque, NM 87185, U.S.A.
F. P. Doty
Affiliation:
Sandia National Laboratories, 7011 East Avenue, Livermore, CA 94550, U.S.A.
*
*(Email: xzhou@sandia.gov)
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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. This discovery can lead to new understanding of TlBr aging mechanisms under external fields.

Keywords

TlBrdefects

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Type
Articles
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MRS Advances , Volume 1 , Issue 35: Materials Design , 2016, pp. 2459 - 2464
Copyright
Copyright © Materials Research Society 2016 

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