First-principles study of thermal conductivities of uranium aluminides
Abstract
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.
- Authors:
-
- Argonne National Lab. (ANL), Lemont, IL (United States)
- Shanghai Univ., Shanghai (China)
- Publication Date:
- 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.
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. https://doi.org/10.1016/j.mtla.2018.11.007
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. https://doi.org/10.1016/j.mtla.2018.11.007. https://www.osti.gov/servlets/purl/1489801.
@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}
}