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Title: Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad

Abstract

The Charge Optimized Many Body (COMB) potential formalism enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. Here we briefly review the COMB formalism and illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we In Section 3, we look at U, UO2 and the process of oxidation of U. In Section 4, we look at the mechaincal behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response. In Section 5, we describe the capabilities of COMB simulations of corrosion. Since there has been relatveily little work done in this area, we also describe some work performed on non-nuclear materials, which illustrate the capabilities. Section 6 briefly describes some of the known limitations of the COMB approach.

Authors:
 [1];  [2];  [1];  [1];  [3];  [3];  [4];  [4]
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  1. Univ. of Florida, Gainesville, FL (United States)
  2. Univ. of Florida, Gainesville, FL (United States); Pennsylvania State Univ., University Park, PA (United States)
  3. Pennsylvania State Univ., University Park, PA (United States)
  4. Idaho National Lab. (INL), Idaho Falls, ID (United States)
Publication Date:
Research Org.:
Idaho National Lab. (INL), Idaho Falls, ID (United States)
Sponsoring Org.:
USDOE Office of Nuclear Energy (NE)
OSTI Identifier:
1477425
Report Number(s):
INL/JOU-17-43380-Rev000
Journal ID: ISSN 0927-0256
Grant/Contract Number:  
AC07-05ID14517
Resource Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 148; Journal Issue: C; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Charge Optimized Many Body potential; Molecular dynamics Simulation; Nuclear fuel

Citation Formats

Phillpot, Simon R., Antony, Andrew C., Shi, Linyuan, Fullarton, Michele L., Liang, Tao, Sinnott, Susan B., Zhang, Yongfeng, and Biner, S. Bulent. Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad. United States: N. p., 2018. Web. doi:10.1016/j.commatsci.2018.02.041.
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Phillpot, Simon R., Antony, Andrew C., Shi, Linyuan, Fullarton, Michele L., Liang, Tao, Sinnott, Susan B., Zhang, Yongfeng, & Biner, S. Bulent. Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad. United States. doi:10.1016/j.commatsci.2018.02.041.
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Phillpot, Simon R., Antony, Andrew C., Shi, Linyuan, Fullarton, Michele L., Liang, Tao, Sinnott, Susan B., Zhang, Yongfeng, and Biner, S. Bulent. Fri . "Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad". United States. doi:10.1016/j.commatsci.2018.02.041. https://www.osti.gov/servlets/purl/1477425.
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@article{osti_1477425,
title = {Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad},
author = {Phillpot, Simon R. and Antony, Andrew C. and Shi, Linyuan and Fullarton, Michele L. and Liang, Tao and Sinnott, Susan B. and Zhang, Yongfeng and Biner, S. Bulent},
abstractNote = {The Charge Optimized Many Body (COMB) potential formalism enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. Here we briefly review the COMB formalism and illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we In Section 3, we look at U, UO2 and the process of oxidation of U. In Section 4, we look at the mechaincal behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response. In Section 5, we describe the capabilities of COMB simulations of corrosion. Since there has been relatveily little work done in this area, we also describe some work performed on non-nuclear materials, which illustrate the capabilities. Section 6 briefly describes some of the known limitations of the COMB approach.},
doi = {10.1016/j.commatsci.2018.02.041},
journal = {Computational Materials Science},
number = C,
volume = 148,
place = {United States},
year = {2018},
month = {3}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI:  10.1016/j.commatsci.2018.02.041
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Cited by: 5 works
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Figures / Tables:

Table I Table I: COMB3 potential parameterizations.
All figures and tables (11 total)
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Works referencing / citing this record:

Computer Simulation of Cathode Materials for Lithium Ion and Lithium Batteries: A Review
journal, September 2018

Formation free energies of point defects and thermal expansion of bcc U and Mo
journal, April 2019

  • Smirnov, G. S.; Stegailov, V. V.
  • Journal of Physics: Condensed Matter, Vol. 31, Issue 23
  • DOI: 10.1088/1361-648x/ab0e31
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    Figures / Tables found in this record:

    Table I (p. 7)table
    Figure 1 (p. 8)figure
    Figure 2 (p. 9)figure
    Figure 3 (p. 10)figure
    Figure 4 (p. 11)figure
    Figure 5 (p. 12)figure
    Figure 6 (p. 13)figure
    Figure 7 (p. 14)figure
    Figure 8 (p. 15)figure
    Figure 9 (p. 16)figure
    Figure 10 (p. 17)figure
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