Processes at lithium-hydride/deuteride surfaces upon low energy impact of H/D

Krstic, P. S.; Ostrowski, E. T.; Dwivedi, S.; Maan, A.; Abe, S.; van Duin, A. C.; Koel, B. E.

doi:10.3389/fphy.2023.1105194

Processes at lithium-hydride/deuteride surfaces upon low energy impact of H/D

Journal Article · Tue Jan 24 23:00:00 EST 2023 · Frontiers in Physics

DOI:https://doi.org/10.3389/fphy.2023.1105194· OSTI ID:1916484

Krstic, P. S.; Ostrowski, E. T.; Dwivedi, S.; Maan, A.; Abe, S.; van Duin, A. C.; Koel, B. E.

Sputtering, reflection, and retention processes at amorphous and crystalline lithium hydride surfaces due to impact of low energy (1–100 eV) hydrogen and deuterium atoms over the range of 0 ^o −85 ^o angle of incidence at 300 K surface temperature were investigated by atomistic computational methods. Classical molecular dynamics simulations were performed with improved reactive bond-order force field (ReaxFF) potentials that include long-range polarization effects. In addition to probabilities of surface processes, the energy and angular spectra of ejected particles were obtained. Comparison of these results with those previously obtained on pristine lithium surfaces indicates the importance of saturation of the Li surface and near-surface region with hydrogen. We show that such saturation, which is typical in both laboratory and fusion device experiments with lithium coating of the plasma-facing surfaces, significantly changes the surface processes with hydrogen irradiation in the understudied low-energy region of impact energies.

View Journal Article

Sponsoring Organization:: USDOE

OSTI ID:: 1916484

Alternate ID(s):: OSTI ID: 1957535

Journal Information:: Frontiers in Physics, Journal Name: Frontiers in Physics Vol. 11; ISSN 2296-424X

Publisher:: Frontiers Media SACopyright Statement

Country of Publication:: Switzerland

Language:: English

References (34)

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
The Stopping and Range of Ions in Matter Ziegler, James F.; Biersack, Jochen P. Treatise on Heavy-Ion Science https://doi.org/10.1007/978-1-4615-8103-1_3	book	January 1985
Sputtering Yields Eckstein, Wolfgang Topics in Applied Physics, p. 33-187 https://doi.org/10.1007/978-3-540-44502-9_3	book	January 2007
Measurements and modeling of D, He and Li sputtering of liquid lithium Allain, J. P.; Ruzic, D. N.; Hendricks, M. R. Journal of Nuclear Materials, Vol. 290-293 https://doi.org/10.1016/S0022-3115(00)00508-0	journal	March 2001
Dynamics of deuterium retention and sputtering of Li–C–O surfaces Krstic, Predrag S.; Allain, Jean Paul; Allouche, Alain Fusion Engineering and Design, Vol. 87, Issue 10 https://doi.org/10.1016/j.fusengdes.2011.07.009	journal	October 2012
Model development and analysis of temperature-dependent lithium sputtering and sputtered Li+ transport for tokamak plasma-facing applications Allain, J. P.; Brooks, J. N.; Alman, D. A. Journal of Nuclear Materials, Vol. 337-339 https://doi.org/10.1016/j.jnucmat.2004.10.144	journal	March 2005
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
Plasma facing surface composition during NSTX Li experiments Skinner, C. H.; Sullenberger, R.; Koel, B. E. Journal of Nuclear Materials, Vol. 438 https://doi.org/10.1016/j.jnucmat.2013.01.136	journal	July 2013
Dependence of LTX plasma performance on surface conditions as determined by in situ analysis of plasma facing components Lucia, M.; Kaita, R.; Majeski, R. Journal of Nuclear Materials, Vol. 463 https://doi.org/10.1016/j.jnucmat.2014.11.006	journal	August 2015
Hydrogen retention in lithium and lithium oxide films Buzi, L.; Yang, Y.; Domínguez-Gutiérrez, F. J. Journal of Nuclear Materials, Vol. 502 https://doi.org/10.1016/j.jnucmat.2018.02.010	journal	April 2018
Sputtering and reflection processes from amorphous lithium surfaces by low-energy impacts of H and D atoms and D2 molecules Krstic, P. S.; Ostrowski, E. T.; Domínguez-Gutierrez, F. J. Journal of Nuclear Materials, Vol. 568 https://doi.org/10.1016/j.jnucmat.2022.153848	journal	September 2022
On the use of SRIM for computing radiation damage exposure Stoller, R. E.; Toloczko, M. B.; Was, G. S. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 310 https://doi.org/10.1016/j.nimb.2013.05.008	journal	September 2013
Sputtering of lithium and lithium compound films under deuterium and helium ion bombardment Buzi, L.; Nelson, A. O.; Yang, Y. Nuclear Materials and Energy, Vol. 19 https://doi.org/10.1016/j.nme.2019.02.037	journal	May 2019
ReaxFF Force Field Development for Gas-Phase hBN Nanostructure Synthesis Lele, Aditya; Krstic, Predrag; van Duin, Adri C. T. The Journal of Physical Chemistry A, Vol. 126, Issue 4 https://doi.org/10.1021/acs.jpca.1c09648	journal	January 2022
Development of the ReaxFF Methodology for Electrolyte–Water Systems Fedkin, Mark V.; Shin, Yun Kyung; Dasgupta, Nabankur The Journal of Physical Chemistry A, Vol. 123, Issue 10 https://doi.org/10.1021/acs.jpca.8b10453	journal	February 2019
Reactive Force Field Study of Li/C Systems for Electrical Energy Storage Raju, Muralikrishna; Ganesh, P.; Kent, Paul R. C. Journal of Chemical Theory and Computation, Vol. 11, Issue 5 https://doi.org/10.1021/ct501027v	journal	April 2015
Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms Allen, Leland C. Journal of the American Chemical Society, Vol. 111, Issue 25 https://doi.org/10.1021/ja00207a003	journal	December 1989
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
The Nature of the Chemical Bond. iv. the Energy of Single Bonds and the Relative Electronegativity of Atoms Pauling, Linus Journal of the American Chemical Society, Vol. 54, Issue 9 https://doi.org/10.1021/ja01348a011	journal	September 1932
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
The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations Bultinck, P.; Langenaeker, W.; Lahorte, P. The Journal of Physical Chemistry A, Vol. 106, Issue 34 https://doi.org/10.1021/jp0205463	journal	August 2002
Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF Han, Sang Soo; van Duin, Adri C. T.; Goddard, William A. The Journal of Physical Chemistry A, Vol. 109, Issue 20 https://doi.org/10.1021/jp051450m	journal	May 2005
Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li _1+x Al _x Ti _2−x (PO ₄ ) ₃ (LATP) Shin, Yun Kyung; Sengul, Mert Y.; Jonayat, A. S. M. Physical Chemistry Chemical Physics, Vol. 20, Issue 34 https://doi.org/10.1039/c8cp03586e	journal	January 2018
Compatibility of lithium plasma-facing surfaces with high edge temperatures in the Lithium Tokamak Experiment Majeski, R.; Bell, R. E.; Boyle, D. P. Physics of Plasmas, Vol. 24, Issue 5 https://doi.org/10.1063/1.4977916	journal	May 2017
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. Journal of Applied Physics, Vol. 123, Issue 19 https://doi.org/10.1063/1.5026415	journal	May 2018
Energy, angle, and temperature dependencies of the sticking of D atoms on Li surfaces Krstic, P. S.; Abe, S.; Schiltz-Rouse, E. Journal of Applied Physics, Vol. 131, Issue 24 https://doi.org/10.1063/5.0096816	journal	June 2022
Deuterium retention in liquid lithium Baldwin, M. J.; Doerner, R. P.; Luckhardt, S. C. Nuclear Fusion, Vol. 42, Issue 11 https://doi.org/10.1088/0029-5515/42/11/305	journal	October 2002
Measurements and modelling of solid phase lithium sputtering Allain, J. P.; Ruzic, D. N. Nuclear Fusion, Vol. 42, Issue 2 https://doi.org/10.1088/0029-5515/42/2/312	journal	February 2002
Excited state quantum-classical molecular dynamics Krstić, Predrag S.; Harrison, Robert J.; Sumpter, Bobby G. Physica Scripta, Vol. T124 https://doi.org/10.1088/0031-8949/2006/T124/020	journal	April 2006
Wall conditioning in fusion devices and its influence on plasma performance Winter, J. Plasma Physics and Controlled Fusion, Vol. 38, Issue 9 https://doi.org/10.1088/0741-3335/38/9/001	journal	September 1996
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
Chemical sputtering by impact of excited molecules Krstic, P. S.; Reinhold, C. O.; Stuart, S. J. Europhysics Letters (EPL), Vol. 77, Issue 3 https://doi.org/10.1209/0295-5075/77/33002	journal	February 2007

Similar Records

Superconductivity of the hydrides and deuterides of HfV/sub 2/

Conference · Wed Dec 31 23:00:00 EST 1975 · AIP (Am. Inst. Phys.) Conf. Proc.; (United States) · OSTI ID:7125043

Measurement of Palladium Hydride and Palladium Deuteride Isotherms Between 130 K and 393 K

Journal Article · Tue Jul 07 00:00:00 EDT 2020 · Fusion Science and Technology · OSTI ID:1647469

Processes at lithium-hydride/deuteride surfaces upon low energy impact of H/D

Citation Formats

References (34)

Similar Records

Related Subjects