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

Domínguez-Gutiérrez, F. J.; Krstić, P. S.; Allain, J. P.; Bedoya, F.; Islam, M. M.; Lotfi, R.; van Duin, A. C.  T.

doi:10.1063/1.5026415

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

Journal Article · 17 May 2018 · Journal of Applied Physics

DOI: https://doi.org/10.1063/1.5026415 · OSTI ID:1540190

Domínguez-Gutiérrez, F. J. ^[1];

^[2]; Allain, J. P. ^[3]; Bedoya, F. ^[4]; Islam, M. M. ^[5]; Lotfi, R. ^[6]; van Duin, A. C. T. ^[6]

Stony Brook Univ., NY (United States); DOE/OSTI
Stony Brook Univ., NY (United States)
Univ. of Illinois, Urbana-Champaign, IL (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Purdue Univ., West Lafayette, IN (United States)
Pennsylvania State Univ., University Park, PA (United States)

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.

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Research Organization:: 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 Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0010717; SC0013752; SC0014264

OSTI ID:: 1540190

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 19 Vol. 123; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (29)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
General atom-bond electronegativity equalization method and its application in prediction of charge distributions in polypeptide Cong, Yao; Yang, Zhong-Zhi Chemical Physics Letters, Vol. 316, Issue 3-4 https://doi.org/10.1016/S0009-2614(99)01289-0	journal	January 2000
XPS, SIMS and FTIR-ATR characterization of boronized graphite from the thermonuclear plasma device RFX-mod Ghezzi, F.; Laguardia, L.; Caniello, R. Applied Surface Science, Vol. 354 https://doi.org/10.1016/j.apsusc.2015.04.109	journal	November 2015
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Surface chemistry analysis of lithium conditioned NSTX graphite tiles correlated to plasma performance Taylor, C. N.; Luitjohan, K. E.; Heim, B. Fusion Engineering and Design, Vol. 88, Issue 12 https://doi.org/10.1016/j.fusengdes.2013.09.007	journal	December 2013
Renewable boron carbide coating in plasma shots of tokamak Т11-М Buzhinskij, O. I.; Barsuk, V. A.; Otroshchenko, V. G. Journal of Nuclear Materials, Vol. 390-391 https://doi.org/10.1016/j.jnucmat.2009.01.261	journal	June 2009
Evaporated lithium surface coatings in NSTX Kugel, H. W.; Mansfield, D.; Maingi, R. Journal of Nuclear Materials, Vol. 390-391 https://doi.org/10.1016/j.jnucmat.2009.01.262	journal	June 2009
Deuterium retention in NSTX with lithium conditioning Skinner, C. H.; Allain, J. P.; Blanchard, W. Journal of Nuclear Materials, Vol. 415, Issue 1 https://doi.org/10.1016/j.jnucmat.2010.08.063	journal	August 2011
Surface chemistry and physics of deuterium retention in lithiated graphite Taylor, C. N.; Allain, J. P.; Heim, B. Journal of Nuclear Materials, Vol. 415, Issue 1 https://doi.org/10.1016/j.jnucmat.2010.09.049	journal	August 2011
Chemical and physical erosion of carbon and metallic substrates containing lithium during low-energy deuterium ion irradiation Nieto-Perez, M.; Allain, J. P.; Heim, B. Journal of Nuclear Materials, Vol. 415, Issue 1 https://doi.org/10.1016/j.jnucmat.2010.10.078	journal	August 2011
Sputtering of lithiated and oxidated carbon surfaces by low-energy deuterium irradiation Domínguez-Gutiérrez, F. J.; Krstić, P. S. Journal of Nuclear Materials, Vol. 492 https://doi.org/10.1016/j.jnucmat.2017.05.014	journal	August 2017
Advances in boronization on NSTX-Upgrade Skinner, C. H.; Bedoya, F.; Scotti, F. Nuclear Materials and Energy, Vol. 12 https://doi.org/10.1016/j.nme.2016.11.024	journal	August 2017
Studies of lithiumization and boronization of ATJ graphite PFCs in NSTX-U Domínguez-Gutiérrez, F. J.; Bedoya, F.; Krstic, P. S. Nuclear Materials and Energy, Vol. 12 https://doi.org/10.1016/j.nme.2016.12.028	journal	August 2017
Electronegativity-equalization method for the calculation of atomic charges in molecules Mortier, Wilfried J.; Ghosh, Swapan K.; Shankar, S. Journal of the American Chemical Society, Vol. 108, Issue 15 https://doi.org/10.1021/ja00275a013	journal	July 1986
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion Weismiller, Michael R.; van Duin, Adri C. T.; Lee, Jongguen The Journal of Physical Chemistry A, Vol. 114, Issue 17 https://doi.org/10.1021/jp100136c	journal	April 2010
The ReaxFF reactive force-field: development, applications and future directions Senftle, Thomas P.; Hong, Sungwook; Islam, Md Mahbubul npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2015.11	journal	March 2016
Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation van Duin, Adri C. T.; Baas, Jan M. A.; van de Graaf, Bastiaan Journal of the Chemical Society, Faraday Transactions, Vol. 90, Issue 19 https://doi.org/10.1039/ft9949002881	journal	January 1994
Hydrogen quantification in hydrogenated amorphous carbon films by infrared, Raman, and x-ray absorption near edge spectroscopies Buijnsters, J. G.; Gago, R.; Jiménez, I. Journal of Applied Physics, Vol. 105, Issue 9 https://doi.org/10.1063/1.3103326	journal	May 2009
Chemical response of lithiated graphite with deuterium irradiation Taylor, C. N.; Heim, B.; Allain, J. P. Journal of Applied Physics, Vol. 109, Issue 5 https://doi.org/10.1063/1.3555097	journal	March 2011
The role of oxygen in the uptake of deuterium in lithiated graphite Taylor, C. N.; Dadras, J.; Luitjohan, K. E. Journal of Applied Physics, Vol. 114, Issue 22 https://doi.org/10.1063/1.4841115	journal	December 2013
Chemical sputtering of boronized and oxidized carbon surfaces irradiated by low-energy deuterium atoms Domínguez-Gutiérrez, F. J.; Krstić, P. S. Journal of Applied Physics, Vol. 121, Issue 21 https://doi.org/10.1063/1.4984756	journal	June 2017
Plasma-material interactions in current tokamaks and their implications for next step fusion reactors Federici, G.; Skinner, C. H.; Brooks, J. N. Nuclear Fusion, Vol. 41, Issue 12 https://doi.org/10.1088/0029-5515/41/12/218	journal	December 2001
Divertor heat flux mitigation in high-performance H-mode discharges in the National Spherical Torus Experiment Soukhanovskii, V. A.; Maingi, R.; Gates, D. A. Nuclear Fusion, Vol. 49, Issue 9 https://doi.org/10.1088/0029-5515/49/9/095025	journal	September 2009
Material testing facilities and programs for plasma-facing component testing Linsmeier, Ch.; Unterberg, B.; Coenen, J. W. Nuclear Fusion, Vol. 57, Issue 9 https://doi.org/10.1088/1741-4326/aa4feb	journal	June 2017
Unraveling the plasma-material interface with real time diagnosis of dynamic boron conditioning in extreme tokamak plasmas Domínguez-Gutiérrez, F. Javier; Bedoya, Felipe; Krstić, Predrag S. Nuclear Fusion, Vol. 57, Issue 8 https://doi.org/10.1088/1741-4326/aa7b17	journal	July 2017
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Elstner, M.; Porezag, D.; Jungnickel, G. Physical Review B, Vol. 58, Issue 11, p. 7260-7268 https://doi.org/10.1103/PhysRevB.58.7260	journal	September 1998
Deuterium Uptake in Magnetic-Fusion Devices with Lithium-Conditioned Carbon Walls Krstic, P. S.; Allain, J. P.; Taylor, C. N. Physical Review Letters, Vol. 110, Issue 10 https://doi.org/10.1103/PhysRevLett.110.105001	journal	March 2013
ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries Islam, Md Mahbubul; Bryantsev, Vyacheslav S.; van Duin, Adri C. T. Journal of The Electrochemical Society, Vol. 161, Issue 8 https://doi.org/10.1149/2.005408jes	journal	January 2014

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