First-principles study of thermal conductivities of uranium aluminides

doi:10.1016/j.mtla.2018.11.007

Title: First-principles study of thermal conductivities of uranium aluminides

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Abstract

Here, we investigate the lattice and electronic thermal conductivities of uranium aluminide compounds, i.e., UAl ₂, UAl ₃ and UAl ₄, by density functional theory calculations. The lattice and electronic contributions to the total thermal conductivity of uranium aluminides are compared, and the contributions of phonons with different mean free times and modes to the lattice thermal conductivity of UAl ₃ are analyzed from the calculated cumulative and spectral thermal conductivities. The effect of Mo alloying and U vacancy on the thermal conductivity of UAl ₃ and UAl ₄ is studied by considering the elastic phonon scattering due to mass difference. Both Mo alloying and U vacancy are found to significantly reduce the thermal conductivities of ideal UAl ₃ and UAl ₄ even with very low concentrations. The currently predicted thermal conductivities of uranium aluminide compounds are expected to be useful to the evaluation of the effective thermal conductivity of the interaction layer formed in U-Mo/Al dispersion fuel.

Authors:

^[1]; Kim, Yeon Soo ^[1]; Yacout, Abdellatif M. ^[1]; Yang, Jiong ^[2]; Li, Xin ^[2]; Cao, Yan ^[2]

Argonne National Lab. (ANL), Lemont, IL (United States)
Shanghai Univ., Shanghai (China)

Publication Date:: 2018-11-13

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

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation (NA-20). Office of Material Management and Minimization (NA-23) Reactor Conversion Program

OSTI Identifier:: 1489801

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Materialia

Additional Journal Information:: Journal Volume: 4; Journal Issue: C; Journal ID: ISSN 2589-1529

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Thermal conductivity; Uranium aluminides; First-principles calculations

Citation Formats


                    Mei, Zhi -Gang, Kim, Yeon Soo, Yacout, Abdellatif M., Yang, Jiong, Li, Xin, and Cao, Yan. First-principles study of thermal conductivities of uranium aluminides.  United States: N. p., 2018. 
        Web.  doi:10.1016/j.mtla.2018.11.007.

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                    Mei, Zhi -Gang, Kim, Yeon Soo, Yacout, Abdellatif M., Yang, Jiong, Li, Xin, & Cao, Yan. First-principles study of thermal conductivities of uranium aluminides.  United States.  doi:10.1016/j.mtla.2018.11.007.

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                    Mei, Zhi -Gang, Kim, Yeon Soo, Yacout, Abdellatif M., Yang, Jiong, Li, Xin, and Cao, Yan. Tue .  
        "First-principles study of thermal conductivities of uranium aluminides".  United States.  doi:10.1016/j.mtla.2018.11.007.  https://www.osti.gov/servlets/purl/1489801.

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@article{osti_1489801,

  title        = {First-principles study of thermal conductivities of uranium aluminides},

  author       = {Mei, Zhi -Gang and Kim, Yeon Soo and Yacout, Abdellatif M. and Yang, Jiong and Li, Xin and Cao, Yan},

  abstractNote = {Here, we investigate the lattice and electronic thermal conductivities of uranium aluminide compounds, i.e., UAl2, UAl3 and UAl4, by density functional theory calculations. The lattice and electronic contributions to the total thermal conductivity of uranium aluminides are compared, and the contributions of phonons with different mean free times and modes to the lattice thermal conductivity of UAl3 are analyzed from the calculated cumulative and spectral thermal conductivities. The effect of Mo alloying and U vacancy on the thermal conductivity of UAl3 and UAl4 is studied by considering the elastic phonon scattering due to mass difference. Both Mo alloying and U vacancy are found to significantly reduce the thermal conductivities of ideal UAl3 and UAl4 even with very low concentrations. The currently predicted thermal conductivities of uranium aluminide compounds are expected to be useful to the evaluation of the effective thermal conductivity of the interaction layer formed in U-Mo/Al dispersion fuel.},

  doi          = {10.1016/j.mtla.2018.11.007},

  journal      = {Materialia},

  number       = C,

  volume       = 4,

  place        = {United States},

  year         = {2018},

  month        = {11}

}

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