Helium segregation on surfaces of plasma-exposed tungsten

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

doi:10.1088/0953-8984/28/6/064004

Title: Helium segregation on surfaces of plasma-exposed tungsten

Journal Article · Thu Jan 21 00:00:00 EST 2016 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/28/6/064004· OSTI ID:1261506

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

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

Here we report a hierarchical multi-scale modeling study of implanted helium segregation on surfaces of tungsten, considered as a plasma facing component in nuclear fusion reactors. We employ a hierarchy of atomic-scale simulations based on a reliable interatomic interaction potential, including molecular-statics simulations to understand the origin of helium surface segregation, targeted molecular-dynamics (MD) simulations of near-surface cluster reactions, and large-scale MD simulations of implanted helium evolution in plasma-exposed tungsten. We find that small, mobile He-n (1 <= n <= 7) clusters in the near-surface region are attracted to the surface due to an elastic interaction force that provides the thermodynamic driving force for surface segregation. Elastic interaction force induces drift fluxes of these mobile Hen clusters, which increase substantially as the migrating clusters approach the surface, facilitating helium segregation on the surface. Moreover, the clusters' drift toward the surface enables cluster reactions, most importantly trap mutation, in the near-surface region at rates much higher than in the bulk material. Moreover, these near-surface cluster dynamics have significant effects on the surface morphology, near-surface defect structures, and the amount of helium retained in the material upon plasma exposure. We integrate the findings of such atomic-scale simulations into a properly parameterized and validated spatially dependent, continuum-scale reaction-diffusion cluster dynamics model, capable of predicting implanted helium evolution, surface segregation, and its near-surface effects in tungsten. This cluster-dynamics model sets the stage for development of fully atomistically informed coarse-grained models for computationally efficient simulation predictions of helium surface segregation, as well as helium retention and surface morphological evolution, toward optimal design of plasma facing components.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: AC05-00OR22725; AC02-06CH11231; AC02-06CH11357; SC0008875

OSTI ID:: 1261506

Alternate ID(s):: OSTI ID: 1235489

Journal Information:: Journal of Physics. Condensed Matter, Vol. 28, Issue 6; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 47 works

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References (40)

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
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
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
Nanostructure formation on tungsten exposed to low-pressure rf helium plasmas: A study of ion energy threshold and early stage growth Baldwin, M. J.; Lynch, T. C.; Doerner, R. P. Journal of Nuclear Materials, Vol. 415, Issue 1 https://doi.org/10.1016/j.jnucmat.2010.10.050	journal	August 2011
Microscopic damage of tungsten exposed to deuterium–helium mixture plasma in PISCES and its impacts on retention property Miyamoto, M.; Nishijima, D.; Baldwin, M. J. Journal of Nuclear Materials, Vol. 415, Issue 1 https://doi.org/10.1016/j.jnucmat.2011.01.008	journal	August 2011
TEM observation of the growth process of helium nanobubbles on tungsten: Nanostructure formation mechanism Kajita, Shin; Yoshida, Naoaki; Yoshihara, Reiko Journal of Nuclear Materials, Vol. 418, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.06.026	journal	November 2011
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
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
Effects of interatomic potential on He bubble creation by cascades in α-iron Yang, L.; Zu, X. T.; Wang, Z. G. Journal of Applied Physics, Vol. 103, Issue 6 https://doi.org/10.1063/1.2902503	journal	March 2008
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
Molecular dynamics simulation of the effect of sub-surface helium bubbles on hydrogen retention in tungsten Juslin, N.; Wirth, B. D. Journal of Nuclear Materials, Vol. 438 https://doi.org/10.1016/j.jnucmat.2013.01.270	journal	July 2013
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
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
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
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
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
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
Modeling spatially dependent kinetics of helium desorption in BCC iron following He ion implantation Xu, Donghua; Wirth, Brian D. Journal of Nuclear Materials, Vol. 403, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2010.06.025	journal	August 2010
A phase-cut method for multi-species kinetics: Sample application to nanoscale defect cluster evolution in alpha iron following helium ion implantation Xu, Donghua; Hu, Xunxiang; Wirth, Brian D. Applied Physics Letters, Vol. 102, Issue 1 https://doi.org/10.1063/1.4773876	journal	January 2013
On helium cluster dynamics in tungsten plasma facing components of fusion devices Krasheninnikov, S. I.; Faney, T.; Wirth, B. D. Nuclear Fusion, Vol. 54, Issue 7 https://doi.org/10.1088/0029-5515/54/7/073019	journal	May 2014
Spatially dependent cluster dynamics model of He plasma surface interaction in tungsten for fusion relevant conditions Faney, T.; Krasheninnikov, S. I.; Wirth, B. D. Nuclear Fusion, Vol. 55, Issue 1 https://doi.org/10.1088/0029-5515/55/1/013014	journal	December 2014
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
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
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
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
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
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
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
The mechanical interaction of a point defect with a surface layer Bacon, D. J. Physica Status Solidi (b), Vol. 50, Issue 2 https://doi.org/10.1002/pssb.2220500222	journal	April 1972
Influence of Solid Surfaces on the Interaction Energy of Point Defects Michel, B. Physica Status Solidi (b), Vol. 81, Issue 2 https://doi.org/10.1002/pssb.2220810243	journal	June 1977
Elastic interactions of point defects in a semi-infinite medium Maradudin, A. A.; Wallis, R. F. Surface Science, Vol. 91, Issue 2-3 https://doi.org/10.1016/0039-6028(80)90342-8	journal	January 1980
Theory of surface segregation in ternary semiconductor quantum dots Pandey, Sumeet C.; Sfyris, Georgios I.; Maroudas, Dimitrios Applied Physics Letters, Vol. 98, Issue 9 https://doi.org/10.1063/1.3559939	journal	February 2011
Kinetics of interdiffusion in semiconductor ternary quantum dots Han, Xu; Pandey, Sumeet C.; Maroudas, Dimitrios Applied Physics Letters, Vol. 101, Issue 14 https://doi.org/10.1063/1.4757148	journal	October 2012
Design of semiconductor ternary quantum dots with optimal optoelectronic function Maroudas, Dimitrios; Han, Xu; Pandey, Sumeet C. AIChE Journal, Vol. 59, Issue 9 https://doi.org/10.1002/aic.14118	journal	May 2013
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
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
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
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
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
Helium concentration in tungsten nano-tendril surface morphology using Elastic Recoil Detection Woller, K. B.; Whyte, D. G.; Wright, G. M. Journal of Nuclear Materials, Vol. 438 https://doi.org/10.1016/j.jnucmat.2013.01.198	journal	July 2013

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The thermodynamic and kinetic interactions of He interstitial clusters with bubbles in W Perez, Danny; Sandoval, Luis; Uberuaga, Blas P. Journal of Applied Physics, Vol. 119, Issue 20 https://doi.org/10.1063/1.4951706	journal	May 2016
Helium segregation and transport behavior near ⟨100⟩ and ⟨110⟩ symmetric tilt grain boundaries in tungsten Yang, Zhuocen; Hu, Lin; Maroudas, Dimitrios Journal of Applied Physics, Vol. 123, Issue 22 https://doi.org/10.1063/1.5026617	journal	June 2018
Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study Yang, L.; Wirth, B. D. Journal of Applied Physics, Vol. 123, Issue 21 https://doi.org/10.1063/1.5027805	journal	June 2018
Helium in-plane migration behavior on 〈1 0 0〉 symmetric tilt grain boundaries in tungsten Yang, Zhuocen; Hammond, Karl D. Journal of Physics: Condensed Matter, Vol. 30, Issue 32 https://doi.org/10.1088/1361-648x/aad0bc	journal	July 2018
Recent advances in modeling and simulation of the exposure and response of tungsten to fusion energy conditions Marian, Jaime; Becquart, Charlotte S.; Domain, Christophe Nuclear Fusion, Vol. 57, Issue 9 https://doi.org/10.1088/1741-4326/aa5e8d	journal	June 2017
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Continuum-scale modeling of helium bubble bursting under plasma-exposed tungsten surfaces Blondel, Sophie; Bernholdt, David E.; Hammond, Karl D. Nuclear Fusion, Vol. 58, Issue 12 https://doi.org/10.1088/1741-4326/aae8ef	journal	November 2018
Helium flux effects on bubble growth and surface morphology in plasma-facing tungsten from large-scale molecular dynamics simulations Hammond, Karl D.; Naeger, Ian V.; Widanagamaachchi, Wathsala Nuclear Fusion, Vol. 59, Issue 6 https://doi.org/10.1088/1741-4326/ab12f6	journal	May 2019
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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
An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten Sandoval, Luis; Perez, Danny; Uberuaga, Blas P. Materials, Vol. 12, Issue 16 https://doi.org/10.3390/ma12162500	journal	August 2019

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