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];
[2];
- Univ. of Helsinki (Finland). Association EURATOM-Tekes
- 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. doi: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}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 2 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
EUROFER as wall material: Reduced sputtering yields due to W surface enrichment
journal, November 2014
- Roth, Joachim; Sugiyama, Kazuyoshi; Alimov, Vladimir
- Journal of Nuclear Materials, Vol. 454, Issue 1-3
Nanoscale characterisation of ODS–Eurofer 97 steel: An atom-probe tomography study
journal, May 2010
- Williams, Ceri A.; Marquis, Emmanuelle A.; Cerezo, Alfred
- Journal of Nuclear Materials, Vol. 400, Issue 1
An analytical formula and important parameters for low-energy ion sputtering
journal, January 1980
- Bohdansky, J.; Roth, J.; Bay, H. L.
- Journal of Applied Physics, Vol. 51, Issue 5
Dependence of light-ion sputtering yields of iron on ion fluence and oxygen partial pressure
journal, October 1980
- Behrisch, R.; Roth, J.; Bohdansky, J.
- Journal of Nuclear Materials, Vol. 93-94
Interatomic Fe-H potential for irradiation and embrittlement simulations
journal, January 2016
- Kuopanportti, Pekko; Hayward, Erin; Fu, Chu-Chun
- Computational Materials Science, Vol. 111
Atomistic simulations of stainless steels: a many-body potential for the Fe–Cr–C system
journal, October 2013
- Henriksson, K. O. E.; Björkas, C.; Nordlund, K.
- Journal of Physics: Condensed Matter, Vol. 25, Issue 44
New empirical approach for the structure and energy of covalent systems
journal, April 1988
- Tersoff, J.
- Physical Review B, Vol. 37, Issue 12
Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon
journal, May 2002
- Albe, Karsten; Nordlund, Kai; Averback, Robert S.
- Physical Review B, Vol. 65, Issue 19
Molecular Dynamics Simulations of Deuterium Trapping and Re-emission in Tungsten Carbide
journal, January 2010
- Vörtler, Katharina; Nordlund, Kai
- The Journal of Physical Chemistry C, Vol. 114, Issue 12
On the useful range of application of molecular dynamics simulations in the recoil interaction approximation
journal, June 2001
- Hobler, G.; Betz, G.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 180, Issue 1-4
Mechanical and elastic changes in cementite Fe 3 C subjected to cumulative 1 keV Fe recoils
journal, November 2014
- Henriksson, K. O. E.; Nordlund, K.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 338
Chemical sputtering of Be due to D bombardment
journal, December 2009
- Björkas, C.; Vörtler, K.; Nordlund, K.
- New Journal of Physics, Vol. 11, Issue 12
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