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Title: A modified Embedded-Atom Method interatomic potential for uranium-silicide

Abstract

Uranium-silicide (U-Si) fuels are being pursued as a possible accident tolerant fuel (ATF). This uranium alloy fuel bene ts from higher thermal conductivity and higher ssile density compared to uranium dioxide (UO 2). In order to perform engineering scale nuclear fuel performance simulations, the material properties of the fuel must be known. Currently, the experimental data available for U-Si fuels is rather limited. Thus, multiscale modeling e orts are underway to address this gap in knowledge. In this study, a semi-empirical modi ed Embedded-Atom Method (MEAM) potential is presented for the description of the U-Si system. The potential is tted to the formation energy, defect energies and structural properties of U 3Si 2. The primary phase of interest (U 3Si 2) is accurately described over a wide temperature range and displays good behavior under irradiation and with free surfaces. The potential can also describe a variety of U-Si phases across the composition spectrum.

Authors:
 [1]; ORCiD logo [2];  [3]; ORCiD logo [3];  [1]
  1. Idaho National Lab. (INL), Idaho Falls, ID (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of California, San Diego, CA (United States); Mississippi State Univ., Mississippi State, MS (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Nuclear Energy (NE)
OSTI Identifier:
1414104
Report Number(s):
LA-UR-17-21456
Journal ID: ISSN 0022-3115; TRN: US1800634
Grant/Contract Number:
AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Nuclear Materials
Additional Journal Information:
Journal Volume: 495; Journal Issue: C; Journal ID: ISSN 0022-3115
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Citation Formats

Beeler, Benjamin, Baskes, Michael, Andersson, David, Cooper, Michael W. D., and Zhang, Yongfeng. A modified Embedded-Atom Method interatomic potential for uranium-silicide. United States: N. p., 2017. Web. doi:10.1016/j.jnucmat.2017.08.025.
Beeler, Benjamin, Baskes, Michael, Andersson, David, Cooper, Michael W. D., & Zhang, Yongfeng. A modified Embedded-Atom Method interatomic potential for uranium-silicide. United States. doi:10.1016/j.jnucmat.2017.08.025.
Beeler, Benjamin, Baskes, Michael, Andersson, David, Cooper, Michael W. D., and Zhang, Yongfeng. Fri . "A modified Embedded-Atom Method interatomic potential for uranium-silicide". United States. doi:10.1016/j.jnucmat.2017.08.025.
@article{osti_1414104,
title = {A modified Embedded-Atom Method interatomic potential for uranium-silicide},
author = {Beeler, Benjamin and Baskes, Michael and Andersson, David and Cooper, Michael W. D. and Zhang, Yongfeng},
abstractNote = {Uranium-silicide (U-Si) fuels are being pursued as a possible accident tolerant fuel (ATF). This uranium alloy fuel bene ts from higher thermal conductivity and higher ssile density compared to uranium dioxide (UO2). In order to perform engineering scale nuclear fuel performance simulations, the material properties of the fuel must be known. Currently, the experimental data available for U-Si fuels is rather limited. Thus, multiscale modeling e orts are underway to address this gap in knowledge. In this study, a semi-empirical modi ed Embedded-Atom Method (MEAM) potential is presented for the description of the U-Si system. The potential is tted to the formation energy, defect energies and structural properties of U3Si2. The primary phase of interest (U3Si2) is accurately described over a wide temperature range and displays good behavior under irradiation and with free surfaces. The potential can also describe a variety of U-Si phases across the composition spectrum.},
doi = {10.1016/j.jnucmat.2017.08.025},
journal = {Journal of Nuclear Materials},
number = C,
volume = 495,
place = {United States},
year = {Fri Aug 18 00:00:00 EDT 2017},
month = {Fri Aug 18 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on August 18, 2018
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