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Title: Unraveling the surface chemistry processes in lithiated and boronized plasma material interfaces under extreme conditions

Abstract

The review of recent theoretical and experimental research on the complex surface chemistry processes that evolve from low-Z material conditioning on plasma-facing materials under extreme fusion plasma conditions is presented. A combination of multi-scale computational physics and chemistry modeling with real-time diagnosis of the plasma-material interface in tokamak fusion plasma edge is complemented by ex-vessel in-situ single-effect experimental facilities to unravel the evolving characteristics of low-Z components under irradiation. Effects of the lithium and boron coatings at carbon surfaces to the retention of deuterium and chemical sputtering of the plasma-facing surfaces are discussed in detail. The critical role of oxygen in the surface chemistry during hydrogen-fuel irradiation is found to drive the kinetics and dynamics of these surfaces as they interact with fusion edge plasma that ultimately could have profound effects on fusion plasma confinement behavior. Computational studies also extend in spatio-temporal scales not accessible by empirical means and therefore open the opportunity for a strategic approach at irradiation surface science studies that combined these powerful computational tools with in-vessel and ex-vessel in-situ diagnostics.

Authors:
 [1];  [2]; ORCiD logo [1];  [3]
  1. Stony Brook Univ., Stony Brook, NY (United States)
  2. Univ. of Illinois, Urbana, IL (United States)
  3. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1567543
Grant/Contract Number:  
SC0013752; SC0010717; 267898; ACI-1548562.XSEDE
Resource Type:
Accepted Manuscript
Journal Name:
Matter and Radiation at Extremes (Online)
Additional Journal Information:
Journal Name: Matter and Radiation at Extremes (Online); Journal Volume: 3; Journal Issue: 4; Journal ID: ISSN 2468-080X
Publisher:
Science and Technology Information Center, China Academy of Engineering Physics; Elsevier
Country of Publication:
United States
Language:
English
Subject:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY; Plasma-material interface; Retention; Sputtering; Lithium; Boron; Quantum-classical molecular dynamics; X-ray photoelectron spectroscopy; Material-analysis particle probe

Citation Formats

Krstic, P. S., Allain, J. P., Dominguez-Gutierrez, F. J., and Bedoya, F. Unraveling the surface chemistry processes in lithiated and boronized plasma material interfaces under extreme conditions. United States: N. p., 2018. Web. doi:10.1016/j.mre.2018.03.003.
Krstic, P. S., Allain, J. P., Dominguez-Gutierrez, F. J., & Bedoya, F. Unraveling the surface chemistry processes in lithiated and boronized plasma material interfaces under extreme conditions. United States. https://doi.org/10.1016/j.mre.2018.03.003
Krstic, P. S., Allain, J. P., Dominguez-Gutierrez, F. J., and Bedoya, F. Thu . "Unraveling the surface chemistry processes in lithiated and boronized plasma material interfaces under extreme conditions". United States. https://doi.org/10.1016/j.mre.2018.03.003. https://www.osti.gov/servlets/purl/1567543.
@article{osti_1567543,
title = {Unraveling the surface chemistry processes in lithiated and boronized plasma material interfaces under extreme conditions},
author = {Krstic, P. S. and Allain, J. P. and Dominguez-Gutierrez, F. J. and Bedoya, F.},
abstractNote = {The review of recent theoretical and experimental research on the complex surface chemistry processes that evolve from low-Z material conditioning on plasma-facing materials under extreme fusion plasma conditions is presented. A combination of multi-scale computational physics and chemistry modeling with real-time diagnosis of the plasma-material interface in tokamak fusion plasma edge is complemented by ex-vessel in-situ single-effect experimental facilities to unravel the evolving characteristics of low-Z components under irradiation. Effects of the lithium and boron coatings at carbon surfaces to the retention of deuterium and chemical sputtering of the plasma-facing surfaces are discussed in detail. The critical role of oxygen in the surface chemistry during hydrogen-fuel irradiation is found to drive the kinetics and dynamics of these surfaces as they interact with fusion edge plasma that ultimately could have profound effects on fusion plasma confinement behavior. Computational studies also extend in spatio-temporal scales not accessible by empirical means and therefore open the opportunity for a strategic approach at irradiation surface science studies that combined these powerful computational tools with in-vessel and ex-vessel in-situ diagnostics.},
doi = {10.1016/j.mre.2018.03.003},
journal = {Matter and Radiation at Extremes (Online)},
number = 4,
volume = 3,
place = {United States},
year = {Thu May 31 00:00:00 EDT 2018},
month = {Thu May 31 00:00:00 EDT 2018}
}

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Cited by: 11 works
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Works referenced in this record:

Plasma facing surface composition during NSTX Li experiments
journal, July 2013


Atomic hydrogen adsorption on lithium-doped graphite surfaces
journal, February 2012


Surface chemistry and physics of deuterium retention in lithiated graphite
journal, August 2011


The role of oxygen in the uptake of deuterium in lithiated graphite
journal, December 2013

  • Taylor, C. N.; Dadras, J.; Luitjohan, K. E.
  • Journal of Applied Physics, Vol. 114, Issue 22
  • DOI: 10.1063/1.4841115

New weight-loss measurements of the chemical erosion yields of carbon materials under hydrogen ion bombardment
journal, June 2000


Implementation and benchmark tests of the DFTB method and its application in the ONIOM method
journal, January 2009

  • Zheng, Guishan; Lundberg, Marcus; Jakowski, Jacek
  • International Journal of Quantum Chemistry, Vol. 109, Issue 9
  • DOI: 10.1002/qua.22002

Chemical sputtering studies of lithiated ATJ graphite
journal, July 2013


Elimination of inter-discharge helium glow discharge cleaning with lithium evaporation in NSTX
journal, August 2017


Excited state quantum-classical molecular dynamics
journal, April 2006


Chemical response of lithiated graphite with deuterium irradiation
journal, March 2011

  • Taylor, C. N.; Heim, B.; Allain, J. P.
  • Journal of Applied Physics, Vol. 109, Issue 5
  • DOI: 10.1063/1.3555097

Materials analysis and particle probe: A compact diagnostic system for in situ analysis of plasma-facing components (invited)
journal, October 2012

  • Taylor, C. N.; Heim, B.; Gonderman, S.
  • Review of Scientific Instruments, Vol. 83, Issue 10
  • DOI: 10.1063/1.4729262

Overview of wall probes for erosion and deposition studies in the TEXTOR tokamak
journal, May 2017


XPS, SIMS and FTIR-ATR characterization of boronized graphite from the thermonuclear plasma device RFX-mod
journal, November 2015


Isotopic effects in hydrocarbon formation due to low-energy H+/D+ impact on graphite
journal, June 1998


Molecular dynamics simulations of amorphous hydrogenated carbon under high hydrogen fluxes
journal, January 2009

  • de Rooij, E. D.; von Toussaint, U.; Kleyn, A. W.
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 42
  • DOI: 10.1039/b908389h

Physical erosion studies of plain and lithiated graphite
journal, June 2009


Methane formation in graphite and boron-doped graphite under simultaneous O+ and H+ irradiation
journal, March 2001


Review of in Situ Boronization in Contemporary Tokamaks
journal, August 1997


Beryllium migration in JET ITER-like wall plasmas
journal, May 2015


Divertor conceptual designs for a fusion power plant
journal, December 2008


Recombination of deuterium atoms on the surface of molten Li–LiD
journal, November 2002


Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Collisional and thermal effects on liquid lithium sputtering
journal, November 2007


Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
journal, September 1998

  • Elstner, M.; Porezag, D.; Jungnickel, G.
  • Physical Review B, Vol. 58, Issue 11, p. 7260-7268
  • DOI: 10.1103/PhysRevB.58.7260

The Nature of the Chemical Bond. iv. the Energy of Single Bonds and the Relative Electronegativity of Atoms
journal, September 1932

  • Pauling, Linus
  • Journal of the American Chemical Society, Vol. 54, Issue 9
  • DOI: 10.1021/ja01348a011

Development progress of the Materials Analysis and Particle Probe
journal, November 2014

  • Lucia, M.; Kaita, R.; Majeski, R.
  • Review of Scientific Instruments, Vol. 85, Issue 11
  • DOI: 10.1063/1.4890257

Fusion materials science: Overview of challenges and recent progress
journal, May 2005


Dynamics of deuterium retention and sputtering of Li–C–O surfaces
journal, October 2012


Advances in boronization on NSTX-Upgrade
journal, August 2017


Key ITER plasma edge and plasma–material interaction issues
journal, March 2003


An experiment on the dynamics of ion implantation and sputtering of surfaces
journal, February 2014

  • Wright, G. M.; Barnard, H. A.; Kesler, L. A.
  • Review of Scientific Instruments, Vol. 85, Issue 2
  • DOI: 10.1063/1.4861917

Electronegativity-equalization method for the calculation of atomic charges in molecules
journal, July 1986

  • Mortier, Wilfried J.; Ghosh, Swapan K.; Shankar, S.
  • Journal of the American Chemical Society, Vol. 108, Issue 15
  • DOI: 10.1021/ja00275a013

Differentiating the role of lithium and oxygen in retaining deuterium on lithiated graphite plasma-facing components
journal, May 2014

  • Taylor, C. N.; Allain, J. P.; Luitjohan, K. E.
  • Physics of Plasmas, Vol. 21, Issue 5
  • DOI: 10.1063/1.4874340

Long-term fuel retention and release in JET ITER-Like Wall at ITER-relevant baking temperatures
journal, June 2017


Deuterium ion–surface interactions of liquid-lithium thin films on micro-porous molybdenum substrates
journal, June 2011

  • Heim, B.; Taylor, C. N.; Zigon, D. M.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 269, Issue 11
  • DOI: 10.1016/j.nimb.2011.01.001

Wall conditioning in fusion devices and its influence on plasma performance
journal, September 1996


Cold boronisation in TCA
journal, December 1990


High flux irradiations of Li coatings on polycrystalline W and ATJ graphite with D, He, and He-seeded D plasmas at Magnum PSI
journal, August 2015


Chemical sputtering of boronized and oxidized carbon surfaces irradiated by low-energy deuterium atoms
journal, June 2017

  • Domínguez-Gutiérrez, F. J.; Krstić, P. S.
  • Journal of Applied Physics, Vol. 121, Issue 21
  • DOI: 10.1063/1.4984756

Hydrogen quantification in hydrogenated amorphous carbon films by infrared, Raman, and x-ray absorption near edge spectroscopies
journal, May 2009

  • Buijnsters, J. G.; Gago, R.; Jiménez, I.
  • Journal of Applied Physics, Vol. 105, Issue 9
  • DOI: 10.1063/1.3103326

Aspects of simulation of neutron damage by ion irradiation
journal, October 1994


Sputtering of lithiated and oxidated carbon surfaces by low-energy deuterium irradiation
journal, August 2017


Measurements and modelling of solid phase lithium sputtering
journal, February 2002


Dynamics of hydrogenic retention in molybdenum: First results from DIONISOS
journal, June 2007


Deuterium retention in NSTX with lithium conditioning
journal, August 2011


Physics basis and design of the ITER plasma-facing components
journal, August 2011


Deuterium retention in liquid lithium
journal, October 2002


Evaporated lithium surface coatings in NSTX
journal, June 2009


Lithium-based surfaces controlling fusion plasma behavior at the plasma-material interface
journal, May 2012

  • Allain, Jean Paul; Taylor, Chase N.
  • Physics of Plasmas, Vol. 19, Issue 5
  • DOI: 10.1063/1.4719688

Unraveling wall conditioning effects on plasma facing components in NSTX-U with the Materials Analysis Particle Probe (MAPP)
journal, July 2016

  • Bedoya, F.; Allain, J. P.; Kaita, R.
  • Review of Scientific Instruments, Vol. 87, Issue 11
  • DOI: 10.1063/1.4955276

Overview of ASDEX Upgrade results
journal, August 2011


Studies of lithiumization and boronization of ATJ graphite PFCs in NSTX-U
journal, August 2017

  • Domínguez-Gutiérrez, F. J.; Bedoya, F.; Krstic, P. S.
  • Nuclear Materials and Energy, Vol. 12
  • DOI: 10.1016/j.nme.2016.12.028

ReaxFF:  A Reactive Force Field for Hydrocarbons
journal, October 2001

  • van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
  • The Journal of Physical Chemistry A, Vol. 105, Issue 41
  • DOI: 10.1021/jp004368u

Chemical sputtering of deuterated carbon surfaces at various surface temperatures
journal, June 2011

  • Dadras, Jonny; Krstic, Predrag S.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 269, Issue 11
  • DOI: 10.1016/j.nimb.2010.12.082

ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion
journal, April 2010

  • Weismiller, Michael R.; van Duin, Adri C. T.; Lee, Jongguen
  • The Journal of Physical Chemistry A, Vol. 114, Issue 17
  • DOI: 10.1021/jp100136c

Divertor heat flux mitigation in high-performance H-mode discharges in the National Spherical Torus Experiment
journal, September 2009


An overview of recent physics results from NSTX
journal, March 2015


Energy and angle spectra of sputtered particles for low-energy deuterium impact of deuterated amorphous carbon
journal, November 2008

  • Krstic, P. S.; Reinhold, C. O.; Stuart, S. J.
  • Journal of Applied Physics, Vol. 104, Issue 10
  • DOI: 10.1063/1.3028205

Dramatic reduction of chemical sputtering of graphite under intercalation of lithium
journal, March 2003


The effect of lithium surface coatings on plasma performance in the National Spherical Torus Experiment
journal, May 2008

  • Kugel, H. W.; Bell, M. G.; Ahn, J. -W.
  • Physics of Plasmas, Vol. 15, Issue 5
  • DOI: 10.1063/1.2906260

The effect of surface oxidation on atomic hydrogen adsorption on lithium-doped graphite surfaces
journal, August 2012


The hydrogen surface chemistry of carbon as a plasma facing material
journal, January 1995


Unraveling the plasma-material interface with real time diagnosis of dynamic boron conditioning in extreme tokamak plasmas
journal, July 2017

  • Domínguez-Gutiérrez, F. Javier; Bedoya, Felipe; Krstić, Predrag S.
  • Nuclear Fusion, Vol. 57, Issue 8
  • DOI: 10.1088/1741-4326/aa7b17

Swift chemical sputtering of amorphous hydrogenated carbon
journal, April 2001


Dependence of LTX plasma performance on surface conditions as determined by in situ analysis of plasma facing components
journal, August 2015


Unraveling atomic-level self-organization at the plasma-material interface
journal, June 2017


Overview of the recent DiMES and MiMES experiments in DIII-D
journal, December 2009


Chemical sputtering from amorphous carbon under bombardment by deuterium atoms and molecules
journal, July 2007


Plasma-material interactions in current tokamaks and their implications for next step fusion reactors
journal, December 2001


Overview of ASDEX Upgrade results
journal, September 1999


Overview of ASDEX Upgrade results
journal, September 2013


Overview of ASDEX Upgrade results
journal, October 2001


Works referencing / citing this record:

Effect of deuterium irradiation on graphite boronized in the NSTX-U tokamak
journal, February 2019


Alternative Plasma-Facing-Material Concepts for Extreme Plasma-Burning Nuclear Fusion Environments
journal, October 2019


Fusion applications for lithium: wall conditioning in magnetic confinement devices
journal, October 2019