Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

Safi, E.; Valles, G.; Lasa, A.; Nordlund, K.

doi:10.1088/1361-6463/aa6967

Title: Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

Journal Article · Mon Mar 27 00:00:00 EDT 2017 · Journal of Physics. D, Applied Physics

DOI:https://doi.org/10.1088/1361-6463/aa6967· OSTI ID:1376422

Safi, E. ^[1]; Valles, G. ^[2]; Lasa, A. ^[3]; Nordlund, K. ^[1]

Univ. of Helsinki (Finland)
Technical Univ. of Madrid (Spain). Inst. of Nuclear Fusion
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this paper, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First, we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300–800 K) and impact energy (10–200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. Finally, these findings correlate well with different experiments performed at JET and PISCES-B devices.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Helsinki (Finland); Technical Univ. of Madrid (Spain); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; European Commission (EC)

Grant/Contract Number:: AC05-00OR22725; 633053

OSTI ID:: 1376422

Journal Information:: Journal of Physics. D, Applied Physics, Vol. 50, Issue 20; ISSN 0022-3727

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 14 works

Citation information provided by
Web of Science

References (33)

Chapter 1: Overview and summary Editors, ITER Physics Basis; Co-Chairs, ITER Physics Expert Group Chairs an; Unit, ITER Joint Central Team and Physics Nuclear Fusion, Vol. 39, Issue 12 https://doi.org/10.1088/0029-5515/39/12/301	journal	December 1999
Engineering challenges and development of the ITER Blanket System and Divertor Merola, Mario; Escourbiac, Frederic; Raffray, Alphonse Rene Fusion Engineering and Design, Vol. 96-97 https://doi.org/10.1016/j.fusengdes.2015.06.045	journal	October 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 physical and chemical assisted physical sputtering of beryllium in the JET ITER-like wall Brezinsek, S.; Stamp, M. F.; Nishijima, D. Nuclear Fusion, Vol. 54, Issue 10 https://doi.org/10.1088/0029-5515/54/10/103001	journal	September 2014
Observations and modelling of diatomic molecular spectra from JET Duxbury, G.; Stamp, M. F.; Summers, H. P. Plasma Physics and Controlled Fusion, Vol. 40, Issue 3 https://doi.org/10.1088/0741-3335/40/3/002	journal	March 1998
Response of beryllium to deuterium plasma bombardment Doerner, R. P.; Grossman, A.; Luckhardt, S. Journal of Nuclear Materials, Vol. 257, Issue 1 https://doi.org/10.1016/S0022-3115(98)00435-8	journal	September 1998
The role of beryllium deuteride in plasma-beryllium interactions Doerner, R. P.; Baldwin, M. J.; Buchenauer, D. Journal of Nuclear Materials, Vol. 390-391 https://doi.org/10.1016/j.jnucmat.2009.01.187	journal	June 2009
Erosion of beryllium under high-flux plasma impact Doerner, R. P.; Björkas, C.; Nishijima, D. Journal of Nuclear Materials, Vol. 438 https://doi.org/10.1016/j.jnucmat.2013.01.045	journal	July 2013
Erosion of Be as plasma-facing material Roth, Joachim; Eckstein, Wolfgang; Guseva, Maria Fusion Engineering and Design, Vol. 37, Issue 4 https://doi.org/10.1016/S0920-3796(97)00091-4	journal	November 1997
Simulation of the plasma-wall interaction in a tokamak with the Monte Carlo code ERO-TEXTOR Kirschner, A.; Philipps, V.; Winter, J. Nuclear Fusion, Vol. 40, Issue 5 https://doi.org/10.1088/0029-5515/40/5/311	journal	May 2000
Variables affecting simulated Be sputtering yields Björkas, C.; Nordlund, K. Journal of Nuclear Materials, Vol. 439, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.04.036	journal	August 2013
Molecules can be sputtered also from pure metals: sputtering of beryllium hydride by fusion plasma–wall interactions Björkas, C.; Borodin, D.; Kirschner, A. Plasma Physics and Controlled Fusion, Vol. 55, Issue 7 https://doi.org/10.1088/0741-3335/55/7/074004	journal	June 2013
Chemical sputtering of Be due to D bombardment Björkas, C.; Vörtler, K.; Nordlund, K. New Journal of Physics, Vol. 11, Issue 12 https://doi.org/10.1088/1367-2630/11/12/123017	journal	December 2009
Modelling of W–Be mixed material sputtering under D irradiation Lasa, A.; Schmid, K.; Nordlund, K. Physica Scripta, Vol. T159 https://doi.org/10.1088/0031-8949/2014/T159/014059	journal	April 2014
Atomistic simulations of the effect of reactor-relevant parameters on be sputtering Safi, E.; Björkas, C.; Lasa, A. Journal of Nuclear Materials, Vol. 463 https://doi.org/10.1016/j.jnucmat.2014.10.050	journal	August 2015
Theoretical foundations of dynamical Monte Carlo simulations Fichthorn, Kristen A.; Weinberg, W. H. The Journal of Chemical Physics, Vol. 95, Issue 2 https://doi.org/10.1063/1.461138	journal	July 1991
Simulation of radiation damage in Fe alloys: an object kinetic Monte Carlo approach Domain, C.; Becquart, C. S.; Malerba, L. Journal of Nuclear Materials, Vol. 335, Issue 1 https://doi.org/10.1016/j.jnucmat.2004.07.037	journal	October 2004
Comparative study of radiation damage accumulation in Cu and Fe Caturla, M. J.; Soneda, N.; Alonso, E. Journal of Nuclear Materials, Vol. 276, Issue 1-3 https://doi.org/10.1016/S0022-3115(99)00220-2	journal	January 2000
A new algorithm for Monte Carlo simulation of Ising spin systems Bortz, A. B.; Kalos, M. H.; Lebowitz, J. L. Journal of Computational Physics, Vol. 17, Issue 1 https://doi.org/10.1016/0021-9991(75)90060-1	journal	January 1975
Introduction to the Kinetic Monte Carlo Method Voter, Arthur F. Radiation Effects in Solids https://doi.org/10.1007/978-1-4020-5295-8_1	book	January 2007
MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion Martin-Bragado, Ignacio; Rivera, Antonio; Valles, Gonzalo Computer Physics Communications, Vol. 184, Issue 12 https://doi.org/10.1016/j.cpc.2013.07.011	journal	December 2013
Defects and transport processes in beryllium Middleburgh, S. C.; Grimes, R. W. Acta Materialia, Vol. 59, Issue 18 https://doi.org/10.1016/j.actamat.2011.07.064	journal	October 2011
Ab initio study of small vacancy complexes in beryllium Ganchenkova, M. G.; Borodin, V. A. Physical Review B, Vol. 75, Issue 5 https://doi.org/10.1103/PhysRevB.75.054108	journal	February 2007
Quantum Modeling of Hydrogen Retention in Beryllium Bulk and Vacancies Allouche, A.; Oberkofler, M.; Reinelt, M. The Journal of Physical Chemistry C, Vol. 114, Issue 8 https://doi.org/10.1021/jp910806j	journal	February 2010
Hydrogen in beryllium: Solubility, transport, and trapping Ganchenkova, M. G.; Borodin, V. A.; Nieminen, R. M. Physical Review B, Vol. 79, Issue 13 https://doi.org/10.1103/PhysRevB.79.134101	journal	April 2009
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Hydrogen isotope retention and recycling in fusion reactor plasma-facing components Causey, Rion A. Journal of Nuclear Materials, Vol. 300, Issue 2-3 https://doi.org/10.1016/S0022-3115(01)00732-2	journal	February 2002
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
SRIM – The stopping and range of ions in matter (2010) Ziegler, James F.; Ziegler, M. D.; Biersack, J. P. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 11-12 https://doi.org/10.1016/j.nimb.2010.02.091	journal	June 2010
Interatomic potentials for the Be–C–H system Björkas, C.; Juslin, N.; Timko, H. Journal of Physics: Condensed Matter, Vol. 21, Issue 44 https://doi.org/10.1088/0953-8984/21/44/445002	journal	October 2009
Molecular Dynamics Simulations of Deuterium Trapping and Re-emission in Tungsten Carbide Vörtler, Katharina; Nordlund, Kai The Journal of Physical Chemistry C, Vol. 114, Issue 12 https://doi.org/10.1021/jp9054473	journal	January 2010
Erosion yields of deposited beryllium layers Nishijima, D.; Doerner, R. P.; Baldwin, M. J. Journal of Nuclear Materials, Vol. 390-391 https://doi.org/10.1016/j.jnucmat.2009.01.144	journal	June 2009

Cited By (3)

Analytical bond order potential for simulations of BeO 1D and 2D nanostructures and plasma-surface interactions Byggmästar, J.; Hodille, E. A.; Ferro, Y. Journal of Physics: Condensed Matter, Vol. 30, Issue 13 https://doi.org/10.1088/1361-648x/aaafb3	journal	March 2018
Molecular dynamics simulation of beryllium oxide irradiated by deuterium ions: sputtering and reflection Hodille, E. A.; Byggmästar, J.; Safi, E. Journal of Physics: Condensed Matter, Vol. 31, Issue 18 https://doi.org/10.1088/1361-648x/ab04d7	journal	March 2019
ERO modeling and sensitivity analysis of locally enhanced beryllium erosion by magnetically connected antennas Lasa, A.; Borodin, D.; Canik, J. M. Nuclear Fusion, Vol. 58, Issue 1 https://doi.org/10.1088/1741-4326/aa90c0	journal	December 2017

Similar Records

Atomistic simulations of deuterium irradiation on iron-based alloys in future fusion reactors

Journal Article · Fri Oct 14 00:00:00 EDT 2016 · Nuclear Materials and Energy · OSTI ID:1376422

Safi, E.; Polvi, J.; Lasa, A.; +1 more

Kinetic Monte Carlo Simulation of Hydrogen Diffusion in Tungsten

Journal Article · Wed Jun 15 00:00:00 EDT 2016 · Transactions of the American Nuclear Society · OSTI ID:1376422

Yang, Xue; Oyeniyi, Wasiu O.

Integrated model predictions on the impact of substrate damage on gas dynamics during ITER burning-plasma operations

Journal Article · Wed Oct 13 00:00:00 EDT 2021 · Nuclear Fusion · OSTI ID:1376422

Lasa, Ane; Blondel, Sophie; Bernholdt, David; +9 more

Related Subjects

70 PLASMA PHYSICS AND FUSION TECHNOLOGY
36 MATERIALS SCIENCE

Title: Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

Citation Formats

References (33)

Cited By (3)

Similar Records

Related Subjects