Saturation of tungsten surfaces with hydrogen: A density functional theory study complemented by low energy ion scattering and direct recoil spectroscopy data

Piazza, Z. A.; Ajmalghan, M.; Ferro, Y.; Kolasinski, R. D.

doi:10.1016/j.actamat.2017.12.029

Saturation of tungsten surfaces with hydrogen: A density functional theory study complemented by low energy ion scattering and direct recoil spectroscopy data

Journal Article · Thu Dec 21 23:00:00 EST 2017 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2017.12.029· OSTI ID:1473929

Piazza, Z. A. ^[1]; Ajmalghan, M. ^[1]; ^[1]; Kolasinski, R. D. ^[2]

Aix-Marseille Univ., Marseille (France). Lab. PIIM
Sandia National Lab. (SNL-CA), Livermore, CA (United States). Energy Innovation Dept.

In this paper, we investigate the saturation limits of hydrogen on the (110) and (100) surfaces of tungsten via Density Functional Theory (DFT) and complement our findings with experimental measurements. We present a detailed study of the various stable configurations that hydrogen can adopt upon the surfaces at coverage ratios starting below 1.0, up to the point of their experimental coverage ratios, and beyond. We provide the many low-energy configurations that exist at all coverages along with the energy landscape they form. Our findings allow us to estimate that the saturation limit on each surface exists with one monolayer of hydrogen atoms adsorbed. In the case of (110) this corresponds to a coverage ratio of one hydrogen atom per tungsten atom, while in the case of (100) a full monolayer is present at a coverage ratio of 2.0 hydrogen atoms per tungsten atoms. Preliminary Low Energy Ion Scattering (LEIS) and Direct Recoil Spectroscopy (DRS) measurements complement this work on the W(110) surface. These results and some previously published measurements obtained on the W(100) surface confirm the findings obtained by DFT. Finally, in particular, the saturation limits on each surface, the preferred adsorption sites on both surfaces up to saturation, and the reconstruction of the bare and unsaturated (100) surface.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Lab. (SNL-CA), Livermore, CA (United States); Aix-Marseille Univ., Marseille (France)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24); USDOE National Nuclear Security Administration (NNSA); European Union (EU); National Agency for Research (ANR) (France)

Grant/Contract Number:: NA0003525

OSTI ID:: 1473929

Alternate ID(s):: OSTI ID: 22744440
OSTI ID: 1496397

Report Number(s):: SAND--2018-9888J; 667714

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 145; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (48)

H on tungsten(110): Studied by angle resolved photoemission and inelastic electron scattering Blanchet, Garciela B.; Dinardo, N. J.; Plummer, E. W. Surface Science, Vol. 118, Issue 3 https://doi.org/10.1016/0039-6028(82)90201-1	journal	June 1982
Two-dimensional phases in chemisorption systems Roelofs, L. D.; Estrup, P. J. Surface Science, Vol. 125, Issue 1 https://doi.org/10.1016/0039-6028(83)90444-2	journal	February 1983
Impurity effects and temperature dependence of D retention in single crystal tungsten Poon, M.; Haasz, A. A.; Davis, J. W. Journal of Nuclear Materials, Vol. 313-316 https://doi.org/10.1016/S0022-3115(02)01445-9	journal	March 2003
Deuterium retention in tungsten for fusion use Haasz, A. A.; Davis, J. W.; Poon, M. Journal of Nuclear Materials, Vol. 258-263 https://doi.org/10.1016/S0022-3115(98)00072-5	journal	October 1998
The adsorption of hydrogen on W(110) and Fe covered W(110) surfaces Nahm, T. -U.; Gomer, R. Surface Science, Vol. 375, Issue 2-3 https://doi.org/10.1016/S0039-6028(96)01274-5	journal	April 1997
Hydrogen diffusion and vacancies formation in tungsten: Density Functional Theory calculations and statistical models Fernandez, N.; Ferro, Y.; Kato, D. Acta Materialia, Vol. 94 https://doi.org/10.1016/j.actamat.2015.04.052	journal	August 2015
Adsorption and penetration of hydrogen in W: A first principles study Moitra, Amitava; Solanki, Kiran Computational Materials Science, Vol. 50, Issue 7 https://doi.org/10.1016/j.commatsci.2011.02.036	journal	May 2011
Thermodynamic model for grain boundary effects on hydrogen solubility, diffusivity and permeability in poly-crystalline tungsten Oda, Takuji Fusion Engineering and Design, Vol. 112 https://doi.org/10.1016/j.fusengdes.2016.08.001	journal	November 2016
Effect of post-D+-irradiation time delay and pre-TDS heating on D retention in single crystal tungsten Quastel, A. D.; Davis, J. W.; Haasz, A. A. Journal of Nuclear Materials, Vol. 359, Issue 1-2 https://doi.org/10.1016/j.jnucmat.2006.07.012	journal	December 2006
Influence of the microstructure on the deuterium retention in tungsten Manhard, A.; Schmid, K.; Balden, M. Journal of Nuclear Materials, Vol. 415, Issue 1 https://doi.org/10.1016/j.jnucmat.2010.10.045	journal	August 2011
Simulation of irradiation induced deuterium trapping in tungsten Ahlgren, T.; Heinola, K.; Vörtler, K. Journal of Nuclear Materials, Vol. 427, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.04.031	journal	August 2012
Temperature dependence of deuterium retention mechanisms in tungsten Roszell, J. P.; Davis, J. W.; Haasz, A. A. Journal of Nuclear Materials, Vol. 429, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.05.018	journal	October 2012
Analysis of hydrogen adsorption and surface binding configuration on tungsten using direct recoil spectrometry Kolasinski, R. D.; Hammond, K. D.; Whaley, J. A. Journal of Nuclear Materials, Vol. 463 https://doi.org/10.1016/j.jnucmat.2014.11.115	journal	August 2015
Plasma-surface interaction in the Be/W environment: Conclusions drawn from the JET-ILW for ITER Brezinsek, S. Journal of Nuclear Materials, Vol. 463 https://doi.org/10.1016/j.jnucmat.2014.12.007	journal	August 2015
Thermodynamics of hydrogen-induced superabundant vacancy in tungsten Ohsawa, Kazuhito; Nakamori, Fumihiro; Hatano, Yuji Journal of Nuclear Materials, Vol. 458 https://doi.org/10.1016/j.jnucmat.2014.12.029	journal	March 2015
Macroscopic rate equation modeling of trapping/detrapping of hydrogen isotopes in tungsten materials Hodille, E. A.; Bonnin, X.; Bisson, R. Journal of Nuclear Materials, Vol. 467 https://doi.org/10.1016/j.jnucmat.2015.06.041	journal	December 2015
Dynamic fuel retention in tokamak wall materials: An in situ laboratory study of deuterium release from polycrystalline tungsten at room temperature Bisson, R.; Markelj, S.; Mourey, O. Journal of Nuclear Materials, Vol. 467 https://doi.org/10.1016/j.jnucmat.2015.07.028	journal	December 2015
Experimental determination of the deuterium binding energy with vacancies in tungsten Zibrov, M.; Ryabtsev, S.; Gasparyan, Yu. Journal of Nuclear Materials, Vol. 477 https://doi.org/10.1016/j.jnucmat.2016.04.052	journal	August 2016
Theoretical investigation on the point defect formation energies in beryllium and comparison with experiments Ferry, L.; Virot, F.; Barrachin, M. Nuclear Materials and Energy, Vol. 12 https://doi.org/10.1016/j.nme.2017.05.012	journal	August 2017
A theoretical study of hydrogen adsorption and diffusion on a W(110) surface Nojima, A.; Yamashita, K. Surface Science, Vol. 601, Issue 14 https://doi.org/10.1016/j.susc.2007.05.019	journal	July 2007
Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study Ferrin, Peter; Kandoi, Shampa; Nilekar, Anand Udaykumar Surface Science, Vol. 606, Issue 7-8 https://doi.org/10.1016/j.susc.2011.12.017	journal	April 2012
Revisiting the Nonreactive Scattering of N ₂ off W(100): On the Influence of the Scattering Azimuth on In-Plane Angular Distributions Pétuya, R.; Plötz, P. -A.; Crespos, C. The Journal of Physical Chemistry C, Vol. 118, Issue 38 https://doi.org/10.1021/jp5016774	journal	September 2014
Comparative Theoretical Study of H ₂ Eley–Rideal Recombination Dynamics on W(100) and W(110) Pétuya, R.; Crespos, C.; Quintas-Sanchez, E. The Journal of Physical Chemistry C, Vol. 118, Issue 22 https://doi.org/10.1021/jp501679n	journal	May 2014
H ₂ Chemisorption on W(100) and W(110) Surfaces Busnengo, H. Fabio; Martínez, Alejandra E. The Journal of Physical Chemistry C, Vol. 112, Issue 14 https://doi.org/10.1021/jp711053c	journal	March 2008
Ion-driven deuterium retention in tungsten Ogorodnikova, O. V.; Roth, J.; Mayer, M. Journal of Applied Physics, Vol. 103, Issue 3 https://doi.org/10.1063/1.2828139	journal	February 2008
Transport of hydrogen in metals with occupancy dependent trap energies Schmid, K.; von Toussaint, U.; Schwarz-Selinger, T. Journal of Applied Physics, Vol. 116, Issue 13 https://doi.org/10.1063/1.4896580	journal	October 2014
Theoretical analysis of deuterium retention in tungsten plasma-facing components induced by various traps via thermal desorption spectroscopy Guterl, J.; Smirnov, R. D.; Krasheninnikov, S. I. Nuclear Fusion, Vol. 55, Issue 9 https://doi.org/10.1088/0029-5515/55/9/093017	journal	August 2015
Plasma wall interactions in ITER Federici, G. Physica Scripta, Vol. T124 https://doi.org/10.1088/0031-8949/2006/T124/001	journal	April 2006
Study of hydrogen isotopes behavior in tungsten by a multi trapping macroscopic rate equation model Hodille, E. A.; Ferro, Y.; Fernandez, N. Physica Scripta, Vol. T167 https://doi.org/10.1088/0031-8949/2016/T167/014011	journal	January 2016
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Critical concentration for hydrogen bubble formation in metals Sun, Lu; Jin, Shuo; Zhou, Hong-Bo Journal of Physics: Condensed Matter, Vol. 26, Issue 39 https://doi.org/10.1088/0953-8984/26/39/395402	journal	September 2014
Ab initio study of tungsten defects near the surface Guerrero, C. L.; Gordillo, N.; Iglesias, R. Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 4 https://doi.org/10.1088/0965-0393/24/4/045006	journal	March 2016
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
Ab initio calculations of hydrogen adsorption on (100) surfaces of palladium and rhodium Wilke, S.; Hennig, D.; Löber, R. Physical Review B, Vol. 50, Issue 4 https://doi.org/10.1103/PhysRevB.50.2548	journal	July 1994
Substrate and hydrogen phonons of the ordered p (2×1) and (2×2) phase and of the anomalous (1×1) phase of hydrogen on W(110) Balden, M.; Lehwald, S.; Ibach, H. Physical Review B, Vol. 53, Issue 11 https://doi.org/10.1103/PhysRevB.53.7479	journal	March 1996
First-principles study of H on the reconstructed W(100) surface Heinola, K.; Ahlgren, T. Physical Review B, Vol. 81, Issue 7 https://doi.org/10.1103/PhysRevB.81.073409	journal	February 2010
Channeling of low-energy ions on hydrogen-covered single-crystal surfaces Kolasinski, Robert D.; Bartelt, Norman C.; Whaley, Josh A. Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115422	journal	March 2012
Phase Transition on Mo(100) and W(100) Surfaces Felter, T. E.; Barker, R. A.; Estrup, P. J. Physical Review Letters, Vol. 38, Issue 20 https://doi.org/10.1103/PhysRevLett.38.1138	journal	May 1977
Space-Group Determination of the Low-Temperature W { 001 } ( 2 × 2 ) R 45 ° Surface Structure by Low-Energy-Electron Diffraction Debe, M. K.; King, David A. Physical Review Letters, Vol. 39, Issue 11 https://doi.org/10.1103/PhysRevLett.39.708	journal	September 1977
Hydrogen on Tungsten(100): Adsorbate-Induced Surface Reconstruction Barker, R. A.; Estrup, P. J. Physical Review Letters, Vol. 41, Issue 19 https://doi.org/10.1103/PhysRevLett.41.1307	journal	November 1978
Hydrogen-Adsorption-Induced Reconstruction of Tungsten (100): Observation of Surface Vibrational Modes Barnes, M. R.; Willis, R. F. Physical Review Letters, Vol. 41, Issue 25 https://doi.org/10.1103/PhysRevLett.41.1729	journal	December 1978
Reconstruction of the W (001) Surface and Its Reordering by Hydrogen Adsorption, Studied by MeV Ion Scattering Stensgaard, I.; Feldman, L. C.; Silverman, P. J. Physical Review Letters, Vol. 42, Issue 4 https://doi.org/10.1103/PhysRevLett.42.247	journal	January 1979
Reconstruction of the W(110) surface induced by hydrogen adsorption Chung, J. W.; Ying, S. C.; Estrup, P. J. Physical Review Letters, Vol. 56, Issue 7 https://doi.org/10.1103/PhysRevLett.56.749	journal	February 1986
Hydrogen-induced phonon anomaly on the W(110) surface Hulpke, E.; Lüdecke, J. Physical Review Letters, Vol. 68, Issue 18 https://doi.org/10.1103/PhysRevLett.68.2846	journal	May 1992
Hydrogen Covered W(110) Surface: A Hydrogen Liquid with a Propensity for One-Dimensional Order Balden, M.; Lehwald, S.; Ibach, H. Physical Review Letters, Vol. 73, Issue 6 https://doi.org/10.1103/PhysRevLett.73.854	journal	August 1994
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Hydrogen in tungsten: Absorption, diffusion, vacancy trapping, and decohesion Johnson, Donald F.; Carter, Emily A. Journal of Materials Research, Vol. 25, Issue 2 https://doi.org/10.1557/JMR.2010.0036	journal	February 2010

Cited By (7)

Stabilization of defects by the presence of hydrogen in tungsten: simultaneous W-ion damaging and D-atom exposure Hodille, E. A.; Markelj, S.; Schwarz-Selinger, T. Nuclear Fusion, Vol. 59, Issue 1 https://doi.org/10.1088/1741-4326/aaec97	journal	November 2018
Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H ₂ Galparsoro, Oihana; Busnengo, H. Fabio; Martinez, Alejandra E. Physical Chemistry Chemical Physics, Vol. 20, Issue 33 https://doi.org/10.1039/c8cp03690j	journal	January 2018
Hydrogen interactions with low-index surface orientations of tungsten Bergstrom, Z. J.; Li, C.; Samolyuk, G. D. Journal of Physics: Condensed Matter, Vol. 31, Issue 25 https://doi.org/10.1088/1361-648x/ab0f6b	journal	April 2019
Evaluation of tungsten as divertor plasma-facing material: results from ion irradiation experiments and computer simulations Maya, P. N.; Sharma, P.; Satyaprasad, A. Nuclear Fusion, Vol. 59, Issue 7 https://doi.org/10.1088/1741-4326/ab1727	journal	June 2019
Surface coverage dependent mechanisms for the absorption and desorption of hydrogen from the W(1 1 0) and W(1 0 0) surfaces: a density functional theory investigation Ajmalghan, M.; Piazza, Z. A.; Hodille, E. A. Nuclear Fusion, Vol. 59, Issue 10 https://doi.org/10.1088/1741-4326/ab33e7	journal	August 2019
Experimental characterization of hydrogen adsorption sites for H/W(111) using low energy ion scattering Wong, Chun-Shang; Whaley, Josh A.; Bergstrom, Z. J. Physical Review B, Vol. 100, Issue 24 https://doi.org/10.1103/physrevb.100.245405	journal	December 2019
Fracture ab initio: A force-based scaling law for atomistically informed continuum models Möller, Johannes J.; Bitzek, Erik; Janisch, Rebecca Journal of Materials Research, Vol. 33, Issue 22 https://doi.org/10.1557/jmr.2018.384	journal	November 2018