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Title: Helium segregation on surfaces of plasma-exposed tungsten

Abstract

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 andmore » 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.« less

Authors:
 [1];  [2];  [1];  [3];  [4]
  1. Univ. of Massachusetts, Amherst, MA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of Missouri, Columbia, MO (United States)
  4. Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Fusion Energy Sciences (FES)
OSTI Identifier:
1261506
Alternate Identifier(s):
OSTI ID: 1235489
Grant/Contract Number:  
AC05-00OR22725; AC02-06CH11231; AC02-06CH11357; SC0008875
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 28; Journal Issue: 6; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY; surface segregation; nuclear fusion; plasma facing components in nuclear fusion reactors; molecular-dynamics simulation; multi-scale modeling and simulation; MOLECULAR-DYNAMICS SIMULATIONS; MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; TRANSITION-METALS; POIN

Citation Formats

Maroudas, Dimitrios, Blondel, Sophie, Hu, Lin, Hammond, Karl D., and Wirth, Brian D. Helium segregation on surfaces of plasma-exposed tungsten. United States: N. p., 2016. Web. https://doi.org/10.1088/0953-8984/28/6/064004.
Maroudas, Dimitrios, Blondel, Sophie, Hu, Lin, Hammond, Karl D., & Wirth, Brian D. Helium segregation on surfaces of plasma-exposed tungsten. United States. https://doi.org/10.1088/0953-8984/28/6/064004
Maroudas, Dimitrios, Blondel, Sophie, Hu, Lin, Hammond, Karl D., and Wirth, Brian D. Thu . "Helium segregation on surfaces of plasma-exposed tungsten". United States. https://doi.org/10.1088/0953-8984/28/6/064004. https://www.osti.gov/servlets/purl/1261506.
@article{osti_1261506,
title = {Helium segregation on surfaces of plasma-exposed tungsten},
author = {Maroudas, Dimitrios and Blondel, Sophie and Hu, Lin and Hammond, Karl D. and Wirth, Brian D.},
abstractNote = {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.},
doi = {10.1088/0953-8984/28/6/064004},
journal = {Journal of Physics. Condensed Matter},
number = 6,
volume = 28,
place = {United States},
year = {2016},
month = {1}
}

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