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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
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. 2017. "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 = 2017,
month = 8
}

Journal Article:
Free Publicly Available Full Text
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  • A modified embedded-atom method (MEAM) interatomic potential for the Fe-Cu binary system has been developed using previously developed MEAM potentials of Fe and Cu. The Fe-Cu potential was determined by fitting to data on the mixing enthalpy and the composition dependencies of the lattice parameters in terminal solid solutions. The potential gives a value of 0.65 eV for the dilute heat of solution and reproduces the increase of lattice parameter of Fe with addition of Cu in good agreement with experiments. The potential was used to investigate the primary irradiation defect formation in pure Fe and Fe-0.5 at. % Cumore » alloy by a molecular dynamics cascade simulation study with a PKA energy of 2 keV at 573 K. A tendency for self-interstitial atom-Cu binding, the formation of mixed (Fe-Cu) dumbbells and even Cu-Cu dumbbells was observed. Given a positive binding energy between Cu atoms and self-interstitials, Cu transport by an interstitial diffusion mechanism could be proposed to contribute to the formation of Cu-rich precipitates and irradiation-induced embrittlement in nuclear structural steels.« less
  • Abstract not provided.
  • A modified embedded atom method (MEAM) potential model up to second neighbours has been used to calculate the phonon dispersions for Ni{sub 0.55}Pd{sub 0.45} alloy in which Pd is introduced as substitutional impurity. Using the force-constants obtained from MEAM potential, the local vibrational density of states in host Ni and substitutional Pd atoms using Green’s function method has been calculated. The calculation of phonon dispersions of NiPd alloy shows a good agreement with the experimental results. Condition of resonance mode has also been investigated and resonance mode in the frequency spectrum of impurity atom at low frequency is observed.
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  • Here, we compare six lithium potentials by examining their ability to predict coexistence properties and liquid structure using molecular dynamics. All potentials are of the embedded-atom-method (EAM) type. The coexistence properties we focus on are the melting curve, vapor pressure, saturated liquid density, and vapor-liquid surface tension. For each property studied, the simulation results are compared to available experimental data in order to properly assess the accuracy of each potential. We find that the Cui 2NN MEAM is the most robust potential, giving adequate agreement with most of the properties examined. For example, the zero-pressure melting point of this potentialmore » is shown to be around 443 K, while experimentally is it about 454 K. This potential also gives excellent agreement with saturated liquid densities, even though no liquid properties were used in the fitting procedure. Our study allows us to conclude that the Cui 2NN MEAM should be used for further simulations of lithiums.« less