Large-scale atomistic simulations of low-energy helium implantation into tungsten single crystals

Hammond, Karl D.; Blondel, Sophie; Hu, Lin; Maroudas, Dimitrios; Wirth, Brian D.

doi:10.1016/j.actamat.2017.09.061

Title: Large-scale atomistic simulations of low-energy helium implantation into tungsten single crystals

Journal Article · 12 October 2017 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2017.09.061 · OSTI ID:1462025

^[1]; Blondel, Sophie ^[2]; Hu, Lin ^[3]; Maroudas, Dimitrios ^[3]; Wirth, Brian D. ^[4]

Univ. of Missouri, Columbia, MO (United States)
Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Massachusetts, Amherst, MA (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Large-scale molecular dynamics simulations of post-implantation helium behavior in plasma-facing tungsten single crystals reveal orientation-dependent depth profiles, surface evolution patterns, and other crystallographic and diffusion-related characteristics of helium behavior in tungsten during the first microsecond. Here, the flux of implanted helium atoms studied, Γ ≈ 4 × 10²⁵ m^-2 s^-1, is about one order of magnitude larger than that expected in ITER, the experimental fusion reactor currently being constructed in France. With simulation times on the order of 1 μs, these results serve to discover the mechanisms involved in surface evolution as well as to serve as benchmarks for coarse-grained simulations such as kinetic Monte Carlo and continuum-scale drift–reaction–diffusion cluster dynamics simulations. The findings of our large-scale simulations are significant due to diminished finite-size effects and the longer times reached (corresponding to higher fluences). Specifically, our findings are drastically different from findings published previously in the literature for (001) surfaces under a helium flux of Γ ~ 10²⁸ m^-2 s^-1, which is typical of smaller size and shorter time atomistic simulations. In particular, this study highlights the atomic-scale materials processes relevant to helium entrapment and transport in metals, which have implications not only for nuclear fusion–relevant processes, but also helium-induced embrittlement in irradiated materials such as hospital equipment and fission reactor materials.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC)

Grant/Contract Number:: SC0008875; 4000135920; AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1462025

Alternate ID(s):: OSTI ID: 1496511

Journal Information:: Acta Materialia, Vol. 144, Issue C; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (73)

Formation mechanism of bubbles and holes on tungsten surface with low-energy and high-flux helium plasma irradiation in NAGDIS-II Nishijima, Dai; Ye, M. Y.; Ohno, N. Journal of Nuclear Materials, Vol. 329-333 https://doi.org/10.1016/j.jnucmat.2004.04.129	journal	August 2004
Hybrid simulation research on formation mechanism of tungsten nanostructure induced by helium plasma irradiation Ito, Atsushi M.; Takayama, Arimichi; Oda, Yasuhiro Journal of Nuclear Materials, Vol. 463 https://doi.org/10.1016/j.jnucmat.2015.01.018	journal	August 2015
Materials for the plasma-facing components of fusion reactors Bolt, H.; Barabash, V.; Krauss, W. Journal of Nuclear Materials, Vol. 329-333 https://doi.org/10.1016/j.jnucmat.2004.04.005	journal	August 2004
Formation of helium induced nanostructure ‘fuzz’ on various tungsten grades Baldwin, M. J.; Doerner, R. P. Journal of Nuclear Materials, Vol. 404, Issue 3 https://doi.org/10.1016/j.jnucmat.2010.06.034	journal	September 2010
Helium bubble bursting in tungsten Sefta, Faiza; Juslin, Niklas; Wirth, Brian D. Journal of Applied Physics, Vol. 114, Issue 24 https://doi.org/10.1063/1.4860315	journal	December 2013
Helium segregation on surfaces of plasma-exposed tungsten Maroudas, Dimitrios; Blondel, Sophie; Hu, Lin Journal of Physics: Condensed Matter, Vol. 28, Issue 6 https://doi.org/10.1088/0953-8984/28/6/064004	journal	January 2016
Comparison of tungsten nano-tendrils grown in Alcator C-Mod and linear plasma devices Wright, G. M.; Brunner, D.; Baldwin, M. J. Journal of Nuclear Materials, Vol. 438 https://doi.org/10.1016/j.jnucmat.2013.01.013	journal	July 2013
Dynamics of small mobile helium clusters near tungsten surfaces Hu, Lin; Hammond, Karl D.; Wirth, Brian D. Surface Science, Vol. 626 https://doi.org/10.1016/j.susc.2014.03.020	journal	August 2014
Formation of Nanostructured Tungsten with Arborescent Shape due to Helium Plasma Irradiation Takamura, Shuichi; Ohno, Noriyasu; Nishijima, Dai Plasma and Fusion Research, Vol. 1 https://doi.org/10.1585/pfr.1.051	journal	January 2006
Interactions of mobile helium clusters with surfaces and grain boundaries of plasma-exposed tungsten Hu, Lin; Hammond, Karl D.; Wirth, Brian D. Journal of Applied Physics, Vol. 115, Issue 17 https://doi.org/10.1063/1.4874675	journal	May 2014
Tungsten ‘fuzz’ growth re-examined: the dependence on ion fluence in non-erosive and erosive helium plasma Petty, T. J.; Baldwin, M. J.; Hasan, M. I. Nuclear Fusion, Vol. 55, Issue 9 https://doi.org/10.1088/0029-5515/55/9/093033	journal	August 2015
New Approach to Calculation of Total Energies of Solids with Defects: Surface-Energy Anisotropies Smith, John R.; Banerjea, Amitava Physical Review Letters, Vol. 59, Issue 21 https://doi.org/10.1103/PhysRevLett.59.2451	journal	November 1987
Tungsten nano-tendril growth in the Alcator C-Mod divertor Wright, G. M.; Brunner, D.; Baldwin, M. J. Nuclear Fusion, Vol. 52, Issue 4 https://doi.org/10.1088/0029-5515/52/4/042003	journal	March 2012
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
Characterization of a compact ECR plasma source and its applications to studies of helium ion damage to tungsten Donovan, D.; Buchenauer, D.; Whaley, J. Physica Scripta, Vol. T167 https://doi.org/10.1088/0031-8949/T167/1/014040	journal	January 2016
Surface damage in ultrafine and multimodal grained tungsten materials induced by low energy helium irradiation El-Atwani, Osman; Efe, Mert; Heim, Bryan Journal of Nuclear Materials, Vol. 434, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.11.012	journal	March 2013
Present Research Status on Divertor and Plasma Facing Components for Fusion Power Plants Suzuki, S.; Ueda, Y.; Tokunaga, K. Fusion Science and Technology, Vol. 44, Issue 1 https://doi.org/10.13182/FST03-A308	journal	July 2003
A simple empirical N -body potential for transition metals Finnis, M. W.; Sinclair, J. E. Philosophical Magazine A, Vol. 50, Issue 1 https://doi.org/10.1080/01418618408244210	journal	July 1984
Challenges and opportunities of modeling plasma–surface interactions in tungsten using high-performance computing Wirth, Brian D.; Hammond, K. D.; Krasheninnikov, S. I. Journal of Nuclear Materials, Vol. 463 https://doi.org/10.1016/j.jnucmat.2014.11.072	journal	August 2015
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
Formation process of tungsten nanostructure by the exposure to helium plasma under fusion relevant plasma conditions Kajita, Shin; Sakaguchi, Wataru; Ohno, Noriyasu Nuclear Fusion, Vol. 49, Issue 9 https://doi.org/10.1088/0029-5515/49/9/095005	journal	August 2009
The effects of high fluence mixed-species (deuterium, helium, beryllium) plasma interactions with tungsten Baldwin, M. J.; Doerner, R. P.; Nishijima, D. Journal of Nuclear Materials, Vol. 390-391 https://doi.org/10.1016/j.jnucmat.2009.01.247	journal	June 2009
AtomEye: an efficient atomistic configuration viewer Li, Ju Modelling and Simulation in Materials Science and Engineering, Vol. 11, Issue 2 https://doi.org/10.1088/0965-0393/11/2/305	journal	January 2003
Sputtering properties of tungsten ‘fuzzy’ surfaces Nishijima, D.; Baldwin, M. J.; Doerner, R. P. Journal of Nuclear Materials, Vol. 415, Issue 1 https://doi.org/10.1016/j.jnucmat.2010.12.017	journal	August 2011
A new interatomic potential function for helium Beck, D. E. Molecular Physics, Vol. 15, Issue 3, p. 332-332 https://doi.org/10.1080/00268976800101171	journal	January 1968
Molecular dynamics study of helium bubble pressure in tungsten Cui, Jiechao; Li, Min; Wang, Jun Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 352 https://doi.org/10.1016/j.nimb.2014.12.025	journal	June 2015
Molecular dynamics simulations on the effect of sub-surface helium bubbles on the sputtering yield of tungsten Sefta, F.; Juslin, N.; Hammond, K. D. Journal of Nuclear Materials, Vol. 438 https://doi.org/10.1016/j.jnucmat.2013.01.101	journal	July 2013
Observations of suppressed retention and blistering for tungsten exposed to deuterium–helium mixture plasmas Miyamoto, M.; Nishijima, D.; Ueda, Y. Nuclear Fusion, Vol. 49, Issue 6 https://doi.org/10.1088/0029-5515/49/6/065035	journal	May 2009
Influence of crystal orientation on damages of tungsten exposed to helium plasma Ohno, Noriyasu; Hirahata, Yuki; Yamagiwa, Masato Journal of Nuclear Materials, Vol. 438 https://doi.org/10.1016/j.jnucmat.2013.01.190	journal	July 2013
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Helium impurity transport on grain boundaries: Enhanced or inhibited? Hammond, Karl D.; Hu, Lin; Maroudas, Dimitrios EPL (Europhysics Letters), Vol. 110, Issue 5 https://doi.org/10.1209/0295-5075/110/52002	journal	June 2015
Tungsten nanostructure formation in a magnetron sputtering device Petty, T. J.; Bradley, J. W. Journal of Nuclear Materials, Vol. 453, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2014.07.023	journal	October 2014
Interatomic potentials for simulation of He bubble formation in W Juslin, N.; Wirth, B. D. Journal of Nuclear Materials, Vol. 432, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.07.023	journal	January 2013
Benchmarks and Tests of a Multidimensional Cluster Dynamics Model of Helium Implantation in Tungsten Blondel, Sophie; Bernholdt, David E.; Hammond, Karl D. Fusion Science and Technology, Vol. 71, Issue 1 https://doi.org/10.13182/FST16-109	journal	January 2017
Dynamics of Small Mobile Helium Clusters Near a Symmetric Tilt Grain Boundary of Plasma-Exposed Tungsten Hu, Lin; Hammond, Karl D.; Wirth, Brian D. Fusion Science and Technology, Vol. 71, Issue 1 https://doi.org/10.13182/FST16-105	journal	January 2017
Tungsten surface evolution by helium bubble nucleation, growth and rupture Sefta, Faiza; Hammond, Karl D.; Juslin, Niklas Nuclear Fusion, Vol. 53, Issue 7 https://doi.org/10.1088/0029-5515/53/7/073015	journal	June 2013
Modeling Helium Segregation to the Surfaces of Plasma-Exposed Tungsten as a Function of Temperature and Surface Orientation Blondel, Sophie; Hammond, Karl D.; Hu, Lin Fusion Science and Technology, Vol. 71, Issue 1 https://doi.org/10.13182/FST16-112	journal	January 2017
Nanoscale surface morphology of tungsten materials induced by Be-seeded D-He plasma exposure Tokunaga, K.; Baldwin, M. J.; Doerner, R. P. Journal of Nuclear Materials, Vol. 417, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.01.078	journal	October 2011
Surface energy of arbitrary crystal plane of bcc and fcc metals Wang, S. G.; Tian, E. K.; Lung, C. W. Journal of Physics and Chemistry of Solids, Vol. 61, Issue 8 https://doi.org/10.1016/S0022-3697(99)00415-1	journal	August 2000
Simulation of Helium Behavior Near Subsurface Prismatic Dislocation Loops in Tungsten Hammond, Karl D.; Ferroni, Francesco; Wirth, Brian D. Fusion Science and Technology, Vol. 71, Issue 1 https://doi.org/10.13182/FST16-110	journal	January 2017
A molecular dynamics study on bubble growth in tungsten under helium irradiation Kobayashi, Ryo; Hattori, Tatsunori; Tamura, Tomoyuki Journal of Nuclear Materials, Vol. 463 https://doi.org/10.1016/j.jnucmat.2014.12.049	journal	August 2015
Nosé–Hoover chains: The canonical ensemble via continuous dynamics Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463940	journal	August 1992
Erratum: “Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten” [J. Appl. Phys. 116, 143301 (2014)] Hammond, Karl D.; Wirth, Brian D. Journal of Applied Physics, Vol. 118, Issue 22 https://doi.org/10.1063/1.4938011	journal	December 2015
Sub-ms laser pulse irradiation on tungsten target damaged by exposure to helium plasma Kajita, Shin; Takamura, Shuichi; Ohno, Noriyasu Nuclear Fusion, Vol. 47, Issue 9 https://doi.org/10.1088/0029-5515/47/9/038	journal	September 2007
Thermal stability of helium–vacancy clusters in iron Morishita, K.; Sugano, R.; Wirth, B. D. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 202 https://doi.org/10.1016/S0168-583X(02)01832-3	journal	April 2003
Plasma–wall interaction issues in ITER Janeschitz, G. Journal of Nuclear Materials, Vol. 290-293 https://doi.org/10.1016/S0022-3115(00)00623-1	journal	March 2001
Sputtering yields of pure and helium-implanted tungsten under fusion-relevant conditions calculated using molecular dynamics Ferroni, Francesco; Hammond, Karl D.; Wirth, Brian D. Journal of Nuclear Materials, Vol. 458 https://doi.org/10.1016/j.jnucmat.2014.12.090	journal	March 2015
An improved N -body semi-empirical model for body-centred cubic transition metals Ackland, G. J.; Thetford, R. Philosophical Magazine A, Vol. 56, Issue 1 https://doi.org/10.1080/01418618708204464	journal	July 1987
MD simulations of onset of tungsten fuzz formation under helium irradiation Lasa, A.; Henriksson, K. O. E.; Nordlund, K. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 303 https://doi.org/10.1016/j.nimb.2012.11.029	journal	May 2013
Theoretical studies of ultrathin film-induced faceting on W(111) surfaces Chen, S. P. Surface Science, Vol. 274, Issue 3 https://doi.org/10.1016/0039-6028(92)90835-T	journal	August 1992
Molecular dynamics simulations of the diffusion and coalescence of helium in tungsten Zhou, Y. L.; Wang, J.; Hou, Q. Journal of Nuclear Materials, Vol. 446, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.11.034	journal	March 2014
Molecular dynamics simulation of helium cluster diffusion and bubble formation in bulk tungsten Li, Xiao-Chun; Shu, Xiaolin; Tao, Peng Journal of Nuclear Materials, Vol. 455, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2014.08.028	journal	December 2014
Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten Hammond, Karl D.; Wirth, Brian D. Journal of Applied Physics, Vol. 116, Issue 14 https://doi.org/10.1063/1.4897419	journal	October 2014
Microstructure evolution in tungsten during low-energy helium ion irradiation Iwakiri, H.; Yasunaga, K.; Morishita, K. Journal of Nuclear Materials, Vol. 283-287 https://doi.org/10.1016/S0022-3115(00)00289-0	journal	December 2000
Growth Rate Effects on the Formation of Dislocation Loops Around Deep Helium Bubbles in Tungsten Sandoval, Luis; Perez, Danny; Uberuaga, Blas P. Fusion Science and Technology, Vol. 71, Issue 1 https://doi.org/10.13182/FST16-116	journal	January 2017
Molecular dynamics simulation of a helium bubble bursting on tungsten surfaces Ito, Atsushi M.; Yoshimoto, Yoshihide; Saito, Seiki Physica Scripta, Vol. T159 https://doi.org/10.1088/0031-8949/2014/T159/014062	journal	April 2014
A molecular dynamics study of helium bubble formation and gas release near titanium surfaces Zhang, B. L.; Wang, J.; Li, M. Journal of Nuclear Materials, Vol. 438, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.03.033	journal	July 2013
A new interatomic potential function for helium Beck, D. E. Molecular Physics, Vol. 14, Issue 4 https://doi.org/10.1080/00268976800100381	journal	January 1968
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Low energy and low fluence helium implantations in tungsten: Molecular dynamics simulations and experiments Pentecoste, L.; Brault, P.; Thomann, A. -L. Journal of Nuclear Materials, Vol. 470 https://doi.org/10.1016/j.jnucmat.2015.12.017	journal	March 2016
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Simulations of the Initial Stages of Blistering in Helium Implanted Tungsten Hnriksson, K. O. E.; Nordland, K.; Keinonen, J. Physica Scripta https://doi.org/10.1238/Physica.Topical.108a00095	journal	January 2004
Surface morphology and helium retention on tungsten exposed to low energy and high flux helium plasma Tokunaga, K.; Doerner, R. P.; Seraydarian, R. Journal of Nuclear Materials, Vol. 313-316 https://doi.org/10.1016/S0022-3115(02)01362-4	journal	March 2003
In situ reflectivity of tungsten mirrors under helium plasma exposure Sakaguchi, W.; Kajita, S.; Ohno, N. Journal of Nuclear Materials, Vol. 390-391 https://doi.org/10.1016/j.jnucmat.2009.01.276	journal	June 2009
Molecular-dynamics analysis of mobile helium cluster reactions near surfaces of plasma-exposed tungsten Hu, Lin; Hammond, Karl D.; Wirth, Brian D. Journal of Applied Physics, Vol. 118, Issue 16 https://doi.org/10.1063/1.4933393	journal	October 2015
Molecular dynamics simulations of helium cluster formation in tungsten Henriksson, K. O. E.; Nordlund, K.; Keinonen, J. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 244, Issue 2 https://doi.org/10.1016/j.nimb.2005.10.020	journal	March 2006
Effect of tungsten crystallographic orientation on He-ion-induced surface morphology changes Parish, C. M.; Hijazi, H.; Meyer, H. M. Acta Materialia, Vol. 62 https://doi.org/10.1016/j.actamat.2013.09.045	journal	January 2014
Formation and retention of surface pores in helium-implanted nano-grain tungsten for fusion reactor first-wall materials and divertor plates Zenobia, S. J.; Kulcinski, G. L. Physica Scripta, Vol. T138 https://doi.org/10.1088/0031-8949/2009/T138/014049	journal	December 2009
Competing Kinetics and He Bubble Morphology in W Sandoval, Luis; Perez, Danny; Uberuaga, Blas P. Physical Review Letters, Vol. 114, Issue 10 https://doi.org/10.1103/PhysRevLett.114.105502	journal	March 2015
Mersenne twister: a 623-dimensionally equidistributed uniform pseudo-random number generator Matsumoto, Makoto; Nishimura, Takuji ACM Transactions on Modeling and Computer Simulation, Vol. 8, Issue 1 https://doi.org/10.1145/272991.272995	journal	January 1998
Helium bubble formation on tungsten in dependence of fabrication method Yamagiwa, Masato; Kajita, Shin; Ohno, Noriyasu Journal of Nuclear Materials, Vol. 417, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.02.007	journal	October 2011
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
Helium induced nanoscopic morphology on tungsten under fusion relevant plasma conditions Baldwin, M. J.; Doerner, R. P. Nuclear Fusion, Vol. 48, Issue 3 https://doi.org/10.1088/0029-5515/48/3/035001	journal	January 2008

Similar Records

Helium segregation on surfaces of plasma-exposed tungsten

Journal Article · 2016 · Journal of Physics. Condensed Matter · OSTI ID:1261506

Maroudas, Dimitrios; Blondel, Sophie; Hu, Lin; +2 more

Plasma Surface Interactions: Bridging from the Surface to the Micron Frontier through Leadership Class Computing (Final Technical Progress Report)

Technical Report · 2018 · OSTI ID:1484916

Maroudas, Dimitrios

Microengineered Textured Armor for Plasma-Facing Components, Phase II

Technical Report · 2021 · OSTI ID:1832493

Williams, Brian E.; Hughes, Donald M.; Arrieta, Victor M.

Related Subjects

36 MATERIALS SCIENCE
Tungsten
Helium
Molecular dynamics
Nuclear fusion
Plasma-facing material

Title: Large-scale atomistic simulations of low-energy helium implantation into tungsten single crystals

Citation Formats

References (73)

Similar Records

Related Subjects