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

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

Journal Article · · Nuclear Materials and Energy

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.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1346656
Journal Information:
Nuclear Materials and Energy, Vol. 9; ISSN 2352-1791
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

References (13)

EUROFER as wall material: Reduced sputtering yields due to W surface enrichment journal November 2014
Nanoscale characterisation of ODS–Eurofer 97 steel: An atom-probe tomography study journal May 2010
An analytical formula and important parameters for low-energy ion sputtering journal January 1980
Dependence of light-ion sputtering yields of iron on ion fluence and oxygen partial pressure journal October 1980
Interatomic Fe-H potential for irradiation and embrittlement simulations journal January 2016
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films journal November 1990
Atomistic simulations of stainless steels: a many-body potential for the Fe–Cr–C system journal October 2013
New empirical approach for the structure and energy of covalent systems journal April 1988
Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon journal May 2002
Molecular Dynamics Simulations of Deuterium Trapping and Re-emission in Tungsten Carbide journal January 2010
On the useful range of application of molecular dynamics simulations in the recoil interaction approximation journal June 2001
Mechanical and elastic changes in cementite Fe 3 C subjected to cumulative 1 keV Fe recoils journal November 2014
Chemical sputtering of Be due to D bombardment journal December 2009

Cited By (1)

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