First-principles study of thermal conductivities of uranium aluminides

Mei, Zhi -Gang; Kim, Yeon Soo; Yacout, Abdellatif M.; Yang, Jiong; Li, Xin; Cao, Yan

doi:10.1016/j.mtla.2018.11.007

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

Full Record
Other Related Research

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:

^[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.

Copy to clipboard


                    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

Copy to clipboard


                    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.

Copy to clipboard


                    
@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}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1016/j.mtla.2018.11.007

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

First-principles study of structural, elastic, electronic, vibrational and thermodynamic properties of uranium aluminides

Journal Article Mei, Zhi -Gang ; Yacout, Abdellatif M. - Computational Materials Science

The structural, elastic, electronic, vibrational and thermodynamic properties of uranium aluminides UAl_x (x = 2, 3, 4) were studied by density functional theory calculations. The single crystal elastic constants of UAl_x were predicted using the stress-strain method, which were further used to calculate the polycrystalline aggregate properties of UAl_x, including bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio, etc. The calculated electronic density of states confirm that UAl_x compounds are metallic phases with majority states at the Fermi level contributed by U 5f electrons. The phonon dispersion relations and density of states show that the low frequency acoustic phononmore »« less
Cited by 5
https://doi.org/10.1016/j.commatsci.2018.11.008

Full Text Available
First-principles study of surface properties of crystalline and amorphous uranium aluminides

Journal Article Mei, Zhi-Gang ; Yacout, Abdellatif M. - Applied Surface Science

Surface energy is a crucial material property required for the modeling of fission gas bubble behavior in nuclear materials. However, there is no information available regarding the surface properties of uranium aluminides. In this work we systematically investigate the surface properties of uranium aluminides (UAl₃ and UAl₄) by first-principles density functional theory (DFT) calculations. Specifically, a total of 13 surface orientations with a maximum Miller index (MMI) up to 3 are studied for cubic UAl₃, while 19 surfaces with a MMI of 2 for orthorhombic UAl₄. Using the surface energies predicted by DFT, the surface properties of equilibrium single crystalmore »« less
Cited by 1
https://doi.org/10.1016/j.apsusc.2019.144132

Full Text Available
First-principles study of electronic transport and structural properties of ${Cu}_{12} {Sb}_{4} S_{13}$ in its high-temperature phase

Journal Article Di Paola, Cono ; Macheda, Francesco ; Laricchia, Savio ; ... - Physical Review Research

We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu₁₂Sb₄S₁₃, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered arrangement of S-vacancies in a semiconducting fematinite-like structure (Cu₃SbS₄). Our calculations confirm that the S-vacancies are the natural doping mechanism in this thermoelectric compound and reveal a similar local chemical environment around crystallographically inequivalent Cu atoms, shedding light on the debate on x-ray photoelectron spectroscopy measurements in this compound. To access the electrical transport properties as a function of temperature we use the Kubo-Greenwood formulamore »« less
https://doi.org/10.1103/PhysRevResearch.2.033055
Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory

Journal Article Söderlind, Per ; Yang, Lin H. ; Landa, Alexander ; ... - Applied Sciences

Elasticity, lattice dynamics, and thermal expansion for uranium and U–6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP). Introducing 12.5 at.% of niobium, substitutionally, in uranium softens all the cii elastic moduli, resulting in a significantly softer shear modulus (G). Combined with a nearly invariant bulk modulus (B), the quotient B/G increases dramatically for U–6Nb, suggesting a more ductile material. Lattice dynamics from a harmonic model coupled with a DFT+OP electronic structure is applied for α uranium, and the obtained phonon density of states compares well with inelastic neutron-scattering measurements. Themore »« less
https://doi.org/10.3390/app11125643

Full Text Available
Simulation of uranium aluminide dissolution in a continuous aluminum dissolver system

Conference Evans, D R ; Farman, R F ; Christian, J D

This mission of the Idaho Chemical Processing Plant (ICPP) is to recover highly-enriched uranium from spent nuclear reactor fuel. One fuel type is dissolved in mercury-catalyzed nitric acid, and the uranium is extracted from the resulting dissolver product by an organic solvent. This fuel is composed of an aluminum-alloy-clad matrix of particulate uranium aluminide, which dissolves more slowly than the cladding. Because of the content of fissile {sup 235}U, suspended uranium aluminide or dissolved uranyl nitrate can form a critical mass under some circumstances. The dissolver and piping are geometrically favorable from the criticality standpoint, so the digester is wheremore »« less

Similar Records