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

Abstract

Iron-based alloys are now being considered as plasma-facing materials for the first wall of future fusion reactors. Therefore, the iron (Fe) and carbon (C) erosion will play a key role in predicting the life-time and viability of reactors with steel walls. In this work, the surface erosion and morphology changes due to deuterium (D) irradiation in pure Fe, Fe with 1% C impurity and the cementite, are studied using molecular dynamics (MD) simulations, varying surface temperature and impact energy. The sputtering yields for both Fe and C were found to increase with incoming energy. In iron carbide, C sputtering was preferential to Fe and the deuterium was mainly trapped as D2 in bubbles, while mostly atomic D was present in Fe and Fe–1%C. The sputtering yields obtained from MD were compared to SDTrimSP yields. At lower impact energies, the sputtering mechanism was of both physical and chemical origin, while at higher energies (>100 eV) the physical sputtering dominated.

Authors:
 [1]; ORCiD logo [1]; ORCiD logo [2];  [1]
  1. Univ. of Helsinki (Finland). Association EURATOM-Tekes
  2. 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)
OSTI Identifier:
1346656
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Nuclear Materials and Energy
Additional Journal Information:
Journal Volume: 9; Journal ID: ISSN 2352-1791
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY; 36 MATERIALS SCIENCE

Citation Formats

Safi, E., Polvi, J., Lasa, A., and Nordlund, K.. Atomistic simulations of deuterium irradiation on iron-based alloys in future fusion reactors. United States: N. p., 2016. Web. https://doi.org/10.1016/j.nme.2016.08.021.
Safi, E., Polvi, J., Lasa, A., & Nordlund, K.. Atomistic simulations of deuterium irradiation on iron-based alloys in future fusion reactors. United States. https://doi.org/10.1016/j.nme.2016.08.021
Safi, E., Polvi, J., Lasa, A., and Nordlund, K.. Fri . "Atomistic simulations of deuterium irradiation on iron-based alloys in future fusion reactors". United States. https://doi.org/10.1016/j.nme.2016.08.021. https://www.osti.gov/servlets/purl/1346656.
@article{osti_1346656,
title = {Atomistic simulations of deuterium irradiation on iron-based alloys in future fusion reactors},
author = {Safi, E. and Polvi, J. and Lasa, A. and Nordlund, K.},
abstractNote = {Iron-based alloys are now being considered as plasma-facing materials for the first wall of future fusion reactors. Therefore, the iron (Fe) and carbon (C) erosion will play a key role in predicting the life-time and viability of reactors with steel walls. In this work, the surface erosion and morphology changes due to deuterium (D) irradiation in pure Fe, Fe with 1% C impurity and the cementite, are studied using molecular dynamics (MD) simulations, varying surface temperature and impact energy. The sputtering yields for both Fe and C were found to increase with incoming energy. In iron carbide, C sputtering was preferential to Fe and the deuterium was mainly trapped as D2 in bubbles, while mostly atomic D was present in Fe and Fe–1%C. The sputtering yields obtained from MD were compared to SDTrimSP yields. At lower impact energies, the sputtering mechanism was of both physical and chemical origin, while at higher energies (>100 eV) the physical sputtering dominated.},
doi = {10.1016/j.nme.2016.08.021},
journal = {Nuclear Materials and Energy},
number = ,
volume = 9,
place = {United States},
year = {2016},
month = {10}
}

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    Works referencing / citing this record:

    Molecular dynamics simulation of beryllium oxide irradiated by deuterium ions: sputtering and reflection
    journal, March 2019

    • Hodille, E. A.; Byggmästar, J.; Safi, E.
    • Journal of Physics: Condensed Matter, Vol. 31, Issue 18
    • DOI: 10.1088/1361-648x/ab04d7