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Title: Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium

Abstract

We study the effects of deuterium irradiation on D-uptake by simultaneously boronized, lithiated, oxidized, and deuterated carbon surfaces. We present analysis of the bonding chemistry of D for various concentrations of boron, lithium, oxygen, and deuterium on carbon surfaces using molecular dynamics with reactive force field potentials, which are here adapted to include the interaction of boron and lithium. We calculate D retention and sputtering yields of each constituent of the Li-C-B-O mixture and discuss the role of oxygen in these processes. The extent of the qualitative agreement between new experimental data for B-C-O-D obtained in this paper and computational data is provided. As in the case of the Li-C-O system, comparative studies where experimental and computational data complement each other (in this case on the B-Li-C-O system) provide deeper insights into the mechanisms behind the role that O plays in the retention of D, a relevant issue in fusion machines.

Authors:
 [1]; ORCiD logo [1];  [2];  [3];  [4];  [5];  [5]
  1. Stony Brook Univ., NY (United States)
  2. Univ. of Illinois, Urbana-Champaign, IL (United States)
  3. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  4. Purdue Univ., West Lafayette, IN (United States)
  5. Pennsylvania State Univ., University Park, PA (United States)
Publication Date:
Research Org.:
Univ. of Illinois at Urbana-Champaign, IL (United States); State Univ. of New York (SUNY), Albany, NY (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1540190
Alternate Identifier(s):
OSTI ID: 1437522
Grant/Contract Number:  
SC0010717; SC0013752; SC0014264
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 19; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Physics

Citation Formats

Domínguez-Gutiérrez, F. J., Krstić, P. S., Allain, J. P., Bedoya, F., Islam, M. M., Lotfi, R., and van Duin, A. C. T. Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium. United States: N. p., 2018. Web. doi:10.1063/1.5026415.
Domínguez-Gutiérrez, F. J., Krstić, P. S., Allain, J. P., Bedoya, F., Islam, M. M., Lotfi, R., & van Duin, A. C. T. Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium. United States. doi:10.1063/1.5026415.
Domínguez-Gutiérrez, F. J., Krstić, P. S., Allain, J. P., Bedoya, F., Islam, M. M., Lotfi, R., and van Duin, A. C. T. Thu . "Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium". United States. doi:10.1063/1.5026415. https://www.osti.gov/servlets/purl/1540190.
@article{osti_1540190,
title = {Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium},
author = {Domínguez-Gutiérrez, F. J. and Krstić, P. S. and Allain, J. P. and Bedoya, F. and Islam, M. M. and Lotfi, R. and van Duin, A. C. T.},
abstractNote = {We study the effects of deuterium irradiation on D-uptake by simultaneously boronized, lithiated, oxidized, and deuterated carbon surfaces. We present analysis of the bonding chemistry of D for various concentrations of boron, lithium, oxygen, and deuterium on carbon surfaces using molecular dynamics with reactive force field potentials, which are here adapted to include the interaction of boron and lithium. We calculate D retention and sputtering yields of each constituent of the Li-C-B-O mixture and discuss the role of oxygen in these processes. The extent of the qualitative agreement between new experimental data for B-C-O-D obtained in this paper and computational data is provided. As in the case of the Li-C-O system, comparative studies where experimental and computational data complement each other (in this case on the B-Li-C-O system) provide deeper insights into the mechanisms behind the role that O plays in the retention of D, a relevant issue in fusion machines.},
doi = {10.1063/1.5026415},
journal = {Journal of Applied Physics},
number = 19,
volume = 123,
place = {United States},
year = {2018},
month = {5}
}

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