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Literature review report on atomistic modeling tools for FeCrAl alloys [electronic resource].

Published
Washington, D.C. : United States. Office of the Assistant Secretary for Nuclear Energy, 2015.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
11 pages : digital, PDF file
Additional Creators
Idaho National Laboratory, United States. Office of the Assistant Secretary for Nuclear Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
This reports summarizes the literature review results on atomistic tools, particularly interatomic potentials used in molecular dynamics simulations, for FeCrAl ternary alloys. FeCrAl has recently been identified as a possible cladding concept for accident tolerant fuels for its superior corrosion resistance. Along with several other concepts, an initial evaluation and recommendation are desired for FeCrAl before it’s used in realistic fuels. For this purpose, sufficient understanding on the in-reactor behavior of FeCrAl needs to be grained in a relatively short timeframe, and multiscale modeling and simulations have been selected as an efficient measure to supplement experiments and in-reactor testing for better understanding on FeCrAl. For the limited knowledge on FeCrAl alloys, the multiscale modeling approach relies on atomistic simulations to obtain the missing material parameters and properties. As a first step, atomistic tools have to be identified and this is the purpose of the present report. It was noticed during the literature survey that no interatomic potentials currently available for FeCrAl. Here, we summarize the interatomic potentials available for FeCr alloys for possible molecular dynamics studies using FeCr as surrogate materials. Other atomistic methods such as lattice kinetic Monte Carlo are also included in this report. A couple of research topics at the atomic scale are suggested based on the literature survey.
Report Numbers
E 1.99:inl/ext--15-37497
inl/ext--15-37497
Subject(s)
Other Subject(s)
Note
Published through SciTech Connect.
12/01/2015.
"inl/ext--15-37497"
Yongfeng Zhang; Daniel Schwen; Enrique Martinez.
Funding Information
AC07-05ID14517
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