First-principles study of surface properties of uranium silicides

Mei, Zhi-Gang; Miao, Yinbin; Liang, Linyun; Yacout, Abdellatif M.

doi:10.1016/j.jnucmat.2018.10.048

Title: First-principles study of surface properties of uranium silicides

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Abstract

We report that uranium silicides are currently under investigation as accident tolerant fuels for light water reactors because of its high uranium density and high thermal conductivity. Surface energy as an important material property is required for modeling of gas bubble behavior in nuclear fuels using mesoscale approaches, such as phase field and rate theory methods. However, there is no such information available for uranium silicides from either experiment or theory. To this end, we study the surface properties of two uranium silicide compounds U₃Si₂ and U₃Si using first-principles calculations. Of the low-index facets of tetragonal U₃Si₂ and U₃Si, we study a total of 13 surfaces up to a maximum Miller index of 3. From the calculated surface energies, the equilibrium single crystal shapes of U₃Si₂ and U₃Si are obtained using Wulff construction. The dominant surface orientation, surface area weighted surface energy and surface anisotropy are predicted. Finally, the obtained surface properties of U₃Si₂ and U₃Si can be used for an accurate description of the morphology of fission gas bubbles in uranium silicide fuels in the future.

Authors:

Mei, Zhi-Gang ^[1];

^[1]; Liang, Linyun ^[1]; Yacout, Abdellatif M. ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)

Publication Date:: Mon Nov 05 00:00:00 EST 2018

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Nuclear Energy (NE). Nuclear Energy Advanced Modeling and Simulation (NEAMS)

OSTI Identifier:: 1484033

Alternate Identifier(s):: OSTI ID: 1635943

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Nuclear Materials

Additional Journal Information:: Journal Volume: 513; Journal Issue: C; Journal ID: ISSN 0022-3115

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Mei, Zhi-Gang, Miao, Yinbin, Liang, Linyun, and Yacout, Abdellatif M. First-principles study of surface properties of uranium silicides.  United States: N. p., 2018. 
Web.  doi:10.1016/j.jnucmat.2018.10.048.

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                    Mei, Zhi-Gang, Miao, Yinbin, Liang, Linyun, & Yacout, Abdellatif M. First-principles study of surface properties of uranium silicides.  United States.  https://doi.org/10.1016/j.jnucmat.2018.10.048

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                    Mei, Zhi-Gang, Miao, Yinbin, Liang, Linyun, and Yacout, Abdellatif M. Mon .  
"First-principles study of surface properties of uranium silicides".  United States.  https://doi.org/10.1016/j.jnucmat.2018.10.048.  https://www.osti.gov/servlets/purl/1484033.

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@article{osti_1484033,

  title        = {First-principles study of surface properties of uranium silicides},

  author       = {Mei, Zhi-Gang and Miao, Yinbin and Liang, Linyun and Yacout, Abdellatif M.},

  abstractNote = {We report that uranium silicides are currently under investigation as accident tolerant fuels for light water reactors because of its high uranium density and high thermal conductivity. Surface energy as an important material property is required for modeling of gas bubble behavior in nuclear fuels using mesoscale approaches, such as phase field and rate theory methods. However, there is no such information available for uranium silicides from either experiment or theory. To this end, we study the surface properties of two uranium silicide compounds U3Si2 and U3Si using first-principles calculations. Of the low-index facets of tetragonal U3Si2 and U3Si, we study a total of 13 surfaces up to a maximum Miller index of 3. From the calculated surface energies, the equilibrium single crystal shapes of U3Si2 and U3Si are obtained using Wulff construction. The dominant surface orientation, surface area weighted surface energy and surface anisotropy are predicted. Finally, the obtained surface properties of U3Si2 and U3Si can be used for an accurate description of the morphology of fission gas bubbles in uranium silicide fuels in the future.},

  doi          = {10.1016/j.jnucmat.2018.10.048},

  journal      = {Journal of Nuclear Materials},

  number       = C,

  volume       = 513,

  place        = {United States},

  year         = {Mon Nov 05 00:00:00 EST 2018},

  month        = {Mon Nov 05 00:00:00 EST 2018}

}

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