DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten

Abstract

Here, we present atomistic simulations that show the effect of surface orientation on helium depth distributions and surface feature formation as a result of low-energy helium plasma exposure. We find a pronounced effect of surface orientation on the initial depth of implanted helium ions, as well as a difference in reflection and helium retention across different surface orientations. Our results indicate that single helium interstitials are sufficient to induce the formation of adatom/substitutional helium pairs under certain highly corrugated tungsten surfaces, such as {1 1 1}-orientations, leading to the formation of a relatively concentrated layer of immobile helium immediately below the surface. The energies involved for helium-induced adatom formation on {1 1 1} and {2 1 1} surfaces are exoergic for even a single adatom very close to the surface, while {0 0 1} and {0 1 1} surfaces require two or even three helium atoms in a cluster before a substitutional helium cluster and adatom will form with reasonable probability. This phenomenon results in much higher initial helium retention during helium plasma exposure to {1 1 1} and {2 1 1} tungsten surfaces than is observed for {0 0 1} or {0 1 1} surfaces and is much highermore » than can be attributed to differences in the initial depth distributions alone. Lastly, the layer thus formed may serve as nucleation sites for further bubble formation and growth or as a source of material embrittlement or fatigue, which may have implications for the formation of tungsten “fuzz” in plasma-facing divertors for magnetic-confinement nuclear fusion reactors and/or the lifetime of such divertors.« less

Authors:
 [1];  [2]
  1. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Nuclear Engineering
  2. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Nuclear Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Fusion Energy Sciences (FES)
OSTI Identifier:
1348314
Grant/Contract Number:  
AC05-00OR22725; SC0008875; SC0002060; AC02-06CH11231; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 116; Journal Issue: 14; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; Tungsten; Interatomic potential energy surfaces; Atom surface collisions; Surface tension; Bubble formation

Citation Formats

Hammond, Karl D., and Wirth, Brian D. Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten. United States: N. p., 2014. Web. doi:10.1063/1.4897419.
Hammond, Karl D., & Wirth, Brian D. Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten. United States. https://doi.org/10.1063/1.4897419
Hammond, Karl D., and Wirth, Brian D. Thu . "Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten". United States. https://doi.org/10.1063/1.4897419. https://www.osti.gov/servlets/purl/1348314.
@article{osti_1348314,
title = {Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten},
author = {Hammond, Karl D. and Wirth, Brian D.},
abstractNote = {Here, we present atomistic simulations that show the effect of surface orientation on helium depth distributions and surface feature formation as a result of low-energy helium plasma exposure. We find a pronounced effect of surface orientation on the initial depth of implanted helium ions, as well as a difference in reflection and helium retention across different surface orientations. Our results indicate that single helium interstitials are sufficient to induce the formation of adatom/substitutional helium pairs under certain highly corrugated tungsten surfaces, such as {1 1 1}-orientations, leading to the formation of a relatively concentrated layer of immobile helium immediately below the surface. The energies involved for helium-induced adatom formation on {1 1 1} and {2 1 1} surfaces are exoergic for even a single adatom very close to the surface, while {0 0 1} and {0 1 1} surfaces require two or even three helium atoms in a cluster before a substitutional helium cluster and adatom will form with reasonable probability. This phenomenon results in much higher initial helium retention during helium plasma exposure to {1 1 1} and {2 1 1} tungsten surfaces than is observed for {0 0 1} or {0 1 1} surfaces and is much higher than can be attributed to differences in the initial depth distributions alone. Lastly, the layer thus formed may serve as nucleation sites for further bubble formation and growth or as a source of material embrittlement or fatigue, which may have implications for the formation of tungsten “fuzz” in plasma-facing divertors for magnetic-confinement nuclear fusion reactors and/or the lifetime of such divertors.},
doi = {10.1063/1.4897419},
journal = {Journal of Applied Physics},
number = 14,
volume = 116,
place = {United States},
year = {Thu Oct 09 00:00:00 EDT 2014},
month = {Thu Oct 09 00:00:00 EDT 2014}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 62 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Tungsten surface evolution by helium bubble nucleation, growth and rupture
journal, June 2013


Surface energy of arbitrary crystal plane of bcc and fcc metals
journal, August 2000


Formation of helium induced nanostructure ‘fuzz’ on various tungsten grades
journal, September 2010


Nosé–Hoover chains: The canonical ensemble via continuous dynamics
journal, August 1992

  • Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark
  • The Journal of Chemical Physics, Vol. 97, Issue 4
  • DOI: 10.1063/1.463940

Helium bubble bursting in tungsten
journal, December 2013

  • Sefta, Faiza; Juslin, Niklas; Wirth, Brian D.
  • Journal of Applied Physics, Vol. 114, Issue 24
  • DOI: 10.1063/1.4860315

Nudged elastic band method for finding minimum energy paths of transitions
conference, November 2011

  • JÓNsson, Hannes; Mills, Greg; Jacobsen, Karsten W.
  • Proceedings of the International School of Physics, Classical and Quantum Dynamics in Condensed Phase Simulations
  • DOI: 10.1142/9789812839664_0016

Diffusion and transformation kinetics of small helium clusters in bulk tungsten
journal, July 2014


Dynamics of small mobile helium clusters near tungsten surfaces
journal, August 2014


Viscoelastic model of tungsten ‘fuzz’ growth
journal, December 2011


Thermal stability of helium–vacancy clusters in iron
journal, April 2003

  • Morishita, K.; Sugano, R.; Wirth, B. D.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 202
  • DOI: 10.1016/S0168-583X(02)01832-3

ITER overview
journal, April 1997


An improved N -body semi-empirical model for body-centred cubic transition metals
journal, July 1987


Tungsten nano-tendril growth in the Alcator C-Mod divertor
journal, March 2012


Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Modeling hydrogen isotope behavior in fusion plasma-facing components
journal, March 2014


A simple empirical N -body potential for transition metals
journal, July 1984


Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Chapter 1: Overview and summary
journal, December 1999

  • 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
  • DOI: 10.1088/0029-5515/39/12/301

Formation process of tungsten nanostructure by the exposure to helium plasma under fusion relevant plasma conditions
journal, August 2009


AtomEye: an efficient atomistic configuration viewer
journal, January 2003


Reflection and implantation of low energy helium with tungsten surfaces
journal, April 2014


Molecular dynamics simulations on the effect of sub-surface helium bubbles on the sputtering yield of tungsten
journal, July 2013


A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

Micron-Bubble Formation on Polycrystal Tungsten due to Low-Energy and High-Flux Helium Plasma Exposure
journal, January 2005

  • Nishijima, Dai; Miyamoto, Mitsutaka; Iwakiri, Hirotomo
  • MATERIALS TRANSACTIONS, Vol. 46, Issue 3
  • DOI: 10.2320/matertrans.46.561

Interatomic potentials for simulation of He bubble formation in W
journal, January 2013


A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
journal, February 2008


A description of stress driven bubble growth of helium implanted tungsten
journal, May 2009


Mersenne twister: a 623-dimensionally equidistributed uniform pseudo-random number generator
journal, January 1998

  • Matsumoto, Makoto; Nishimura, Takuji
  • ACM Transactions on Modeling and Computer Simulation, Vol. 8, Issue 1
  • DOI: 10.1145/272991.272995

Helium induced nanoscopic morphology on tungsten under fusion relevant plasma conditions
journal, January 2008


A new interatomic potential function for helium
journal, January 1968


Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries
journal, May 2021


One-dimensional intergrowths in two-dimensional zeolite nanosheets and their effect on ultra-selective transport
journal, February 2020


Diffusion and transformation kinetics of small Helium clusters in bulk Tungsten
text, January 2014


Works referencing / citing this record:

Molecular-dynamics analysis of mobile helium cluster reactions near surfaces of plasma-exposed tungsten
journal, October 2015

  • Hu, Lin; Hammond, Karl D.; Wirth, Brian D.
  • Journal of Applied Physics, Vol. 118, Issue 16
  • DOI: 10.1063/1.4933393

Helium segregation and transport behavior near ⟨100⟩ and ⟨110⟩ symmetric tilt grain boundaries in tungsten
journal, June 2018

  • Yang, Zhuocen; Hu, Lin; Maroudas, Dimitrios
  • Journal of Applied Physics, Vol. 123, Issue 22
  • DOI: 10.1063/1.5026617

He-ion induced surface morphology change and nanofuzz growth on hot tungsten surfaces
journal, December 2018

  • Meyer, F. W.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 52, Issue 1
  • DOI: 10.1088/1361-6455/aaf060

Helium in-plane migration behavior on 〈1 0 0〉 symmetric tilt grain boundaries in tungsten
journal, July 2018


Recent advances in modeling and simulation of the exposure and response of tungsten to fusion energy conditions
journal, June 2017

  • Marian, Jaime; Becquart, Charlotte S.; Domain, Christophe
  • Nuclear Fusion, Vol. 57, Issue 9
  • DOI: 10.1088/1741-4326/aa5e8d

Continuum-scale modeling of helium bubble bursting under plasma-exposed tungsten surfaces
journal, November 2018

  • Blondel, Sophie; Bernholdt, David E.; Hammond, Karl D.
  • Nuclear Fusion, Vol. 58, Issue 12
  • DOI: 10.1088/1741-4326/aae8ef

Helium flux effects on bubble growth and surface morphology in plasma-facing tungsten from large-scale molecular dynamics simulations
journal, May 2019

  • Hammond, Karl D.; Naeger, Ian V.; Widanagamaachchi, Wathsala
  • Nuclear Fusion, Vol. 59, Issue 6
  • DOI: 10.1088/1741-4326/ab12f6

Understanding the release of helium atoms from nanochannel tungsten: a molecular dynamics simulation
journal, June 2019


On the origin of ‘fuzz’ formation in plasma-facing materials
journal, July 2019

  • Dasgupta, Dwaipayan; Kolasinski, Robert D.; Friddle, Raymond W.
  • Nuclear Fusion, Vol. 59, Issue 8
  • DOI: 10.1088/1741-4326/ab22cb

Data-driven material models for atomistic simulation
journal, May 2019


An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten
journal, August 2019

  • Sandoval, Luis; Perez, Danny; Uberuaga, Blas P.
  • Materials, Vol. 12, Issue 16
  • DOI: 10.3390/ma12162500

Data-driven Material Models for Atomistic Simulation
text, January 2019