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

Phillpot, Simon R.; Antony, Andrew C.; Shi, Linyuan; Fullarton, Michele L.; Liang, Tao; Sinnott, Susan B.; Zhang, Yongfeng; Biner, S. Bulent

doi:10.1016/j.commatsci.2018.02.041

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

Journal Article · Fri Mar 02 00:00:00 EST 2018 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2018.02.041· OSTI ID:1477425

Phillpot, Simon R. ^[1]; Antony, Andrew C. ^[2]; Shi, Linyuan ^[1]; Fullarton, Michele L. ^[1]; Liang, Tao ^[3]; Sinnott, Susan B. ^[3]; Zhang, Yongfeng ^[4]; Biner, S. Bulent ^[4]

Univ. of Florida, Gainesville, FL (United States)
Univ. of Florida, Gainesville, FL (United States); Pennsylvania State Univ., University Park, PA (United States)
Pennsylvania State Univ., University Park, PA (United States)
Idaho National Lab. (INL), Idaho Falls, ID (United States)

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.

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Research Organization:: Idaho National Lab. (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC07-05ID14517; LDRDs 14-026; 16-013; DENE0000731; CBET-1264173

OSTI ID:: 1477425

Alternate ID(s):: OSTI ID: 2325356

Report Number(s):: INL/JOU-17-43380-Rev000

Journal Information:: Computational Materials Science, Vol. 148, Issue C; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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