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

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

doi:10.1016/j.commatsci.2018.02.041

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

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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

21 Scopus citations

Abstract

We briefly outline the Charge Optimized Many Body (COMB) potential formalism, which enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. We illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we look at U, UO₂ and the process of oxidation of U. Further, we characterize the mechanical behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response and briefly illustrate the capabilities of COMB simulations of corrosion. Finally, we briefly assess the materials fidelity of the COMB approach by examining the COMB description for the Zr-H system.

Original language	English (US)
Pages (from-to)	231-241
Number of pages	11
Journal	Computational Materials Science
Volume	148
DOIs	https://doi.org/10.1016/j.commatsci.2018.02.041
State	Published - Jun 1 2018

All Science Journal Classification (ASJC) codes

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

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10.1016/j.commatsci.2018.02.041

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title = "Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad",

abstract = "We briefly outline the Charge Optimized Many Body (COMB) potential formalism, which enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. We illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we look at U, UO2 and the process of oxidation of U. Further, we characterize the mechanical behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response and briefly illustrate the capabilities of COMB simulations of corrosion. Finally, we briefly assess the materials fidelity of the COMB approach by examining the COMB description for the Zr-H system.",

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T1 - Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad

AU - Phillpot, Simon R.

AU - Antony, Andrew C.

AU - Shi, Linyuan

AU - Fullarton, Michele L.

AU - Liang, Tao

AU - Sinnott, Susan B.

AU - Zhang, Yongfeng

AU - Biner, S. Bulent

PY - 2018/6/1

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N2 - We briefly outline the Charge Optimized Many Body (COMB) potential formalism, which enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. We illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we look at U, UO2 and the process of oxidation of U. Further, we characterize the mechanical behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response and briefly illustrate the capabilities of COMB simulations of corrosion. Finally, we briefly assess the materials fidelity of the COMB approach by examining the COMB description for the Zr-H system.

AB - We briefly outline the Charge Optimized Many Body (COMB) potential formalism, which enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. We illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we look at U, UO2 and the process of oxidation of U. Further, we characterize the mechanical behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response and briefly illustrate the capabilities of COMB simulations of corrosion. Finally, we briefly assess the materials fidelity of the COMB approach by examining the COMB description for the Zr-H system.

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JO - Computational Materials Science

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

Abstract

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