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Title: High Fidelity Modeling of Ionic Conduction in Solids.

Abstract

TlBr has the properties to become the leading radiation detection semiconductor. It has not yet been deployed due to a short lifetime of only hours to weeks. While the rapid structural deteriorations must come from ionic conduction under operating electrical fields, detailed aging mechanisms have not been understood. As a result, progress to extend lifetime has been limited despite extensive studies in the past. We have developed new atomistic simulation capabilities to enable study of ionic conduction under electrical fields. Our combined simulations and experiments indicate that dislocations in TlBr climb under electrical fields. This climb is the root cause for structural deterioration. Hence, we discovered new strengthening methods to reduce aging. Our new atomistic simulation approach can have broader impact on other Sandia programs including battery research. Our project results in 4 publications, a new invention, new LAMMPS capabilities, solution to mission relevant materials, and numerous presentations.

Authors:
; ; ; ;
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:
1562645
Report Number(s):
SAND2016-9631
647770
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English

Citation Formats

Zhou, Xiaowang, Doty, F. Patrick, Foster, Michael E., Yang, Pin, and Fan, Hongyou. High Fidelity Modeling of Ionic Conduction in Solids.. United States: N. p., 2016. Web. doi:10.2172/1562645.
Zhou, Xiaowang, Doty, F. Patrick, Foster, Michael E., Yang, Pin, & Fan, Hongyou. High Fidelity Modeling of Ionic Conduction in Solids.. United States. https://doi.org/10.2172/1562645
Zhou, Xiaowang, Doty, F. Patrick, Foster, Michael E., Yang, Pin, and Fan, Hongyou. Thu . "High Fidelity Modeling of Ionic Conduction in Solids.". United States. https://doi.org/10.2172/1562645. https://www.osti.gov/servlets/purl/1562645.
@article{osti_1562645,
title = {High Fidelity Modeling of Ionic Conduction in Solids.},
author = {Zhou, Xiaowang and Doty, F. Patrick and Foster, Michael E. and Yang, Pin and Fan, Hongyou},
abstractNote = {TlBr has the properties to become the leading radiation detection semiconductor. It has not yet been deployed due to a short lifetime of only hours to weeks. While the rapid structural deteriorations must come from ionic conduction under operating electrical fields, detailed aging mechanisms have not been understood. As a result, progress to extend lifetime has been limited despite extensive studies in the past. We have developed new atomistic simulation capabilities to enable study of ionic conduction under electrical fields. Our combined simulations and experiments indicate that dislocations in TlBr climb under electrical fields. This climb is the root cause for structural deterioration. Hence, we discovered new strengthening methods to reduce aging. Our new atomistic simulation approach can have broader impact on other Sandia programs including battery research. Our project results in 4 publications, a new invention, new LAMMPS capabilities, solution to mission relevant materials, and numerous presentations.},
doi = {10.2172/1562645},
url = {https://www.osti.gov/biblio/1562645}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {9}
}