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First-principles study of defects and fission product behavior in uranium diboride

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First-principles study of defects and fission product behavior in uranium diboride. / Jossou, Ericmoore; Oladimeji, Dotun; Malakkal, Linu et al.
In: Journal of Nuclear Materials, Vol. 494, 01.10.2017, p. 147-156.

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

HarvardHarvard

Jossou, E, Oladimeji, D, Malakkal, L, Middleburgh, S, Szpunar, B & Szpunar, J 2017, 'First-principles study of defects and fission product behavior in uranium diboride', Journal of Nuclear Materials, vol. 494, pp. 147-156. https://doi.org/10.1016/j.jnucmat.2017.07.027

APA

Jossou, E., Oladimeji, D., Malakkal, L., Middleburgh, S., Szpunar, B., & Szpunar, J. (2017). First-principles study of defects and fission product behavior in uranium diboride. Journal of Nuclear Materials, 494, 147-156. https://doi.org/10.1016/j.jnucmat.2017.07.027

CBE

Jossou E, Oladimeji D, Malakkal L, Middleburgh S, Szpunar B, Szpunar J. 2017. First-principles study of defects and fission product behavior in uranium diboride. Journal of Nuclear Materials. 494:147-156. https://doi.org/10.1016/j.jnucmat.2017.07.027

MLA

Jossou, Ericmoore et al. "First-principles study of defects and fission product behavior in uranium diboride". Journal of Nuclear Materials. 2017, 494. 147-156. https://doi.org/10.1016/j.jnucmat.2017.07.027

VancouverVancouver

Jossou E, Oladimeji D, Malakkal L, Middleburgh S, Szpunar B, Szpunar J. First-principles study of defects and fission product behavior in uranium diboride. Journal of Nuclear Materials. 2017 Oct 1;494:147-156. Epub 2017 Jul 13. doi: 10.1016/j.jnucmat.2017.07.027

Author

Jossou, Ericmoore ; Oladimeji, Dotun ; Malakkal, Linu et al. / First-principles study of defects and fission product behavior in uranium diboride. In: Journal of Nuclear Materials. 2017 ; Vol. 494. pp. 147-156.

RIS

TY - JOUR

T1 - First-principles study of defects and fission product behavior in uranium diboride

AU - Jossou, Ericmoore

AU - Oladimeji, Dotun

AU - Malakkal, Linu

AU - Middleburgh, Simon

AU - Szpunar, Barbara

AU - Szpunar, Jerzy

PY - 2017/10/1

Y1 - 2017/10/1

N2 - A Systematic study of defects and incorporation of xenon (Xe) and zirconium (Zr) fission products in uranium diboride (UB2) has been investigated using density functional theory (DFT) calculations as implemented in Quantum ESPRESSO code. The incorporation and solution energies show that both FPs (Xe and Zr) are most stable in U vacancies with Zr being more stable than Xe. A volume expansion is observed as the concentration of Xe increases in the fuel matrix while Zr incorporation leads to a contraction. Bader charge analysis is used to establish the formation of Zr-B ionic/covalent bond due to large electron transfer observed while there is only a weak electronic interaction between Xe and the UB2 lattice. Finally, using climbing-image nudged elastic band calculation, we found that the energy barrier of U in UB2 is 0.08 eV higher than B migration energy. (C) 2017 Elsevier B.V. All rights reserved.

AB - A Systematic study of defects and incorporation of xenon (Xe) and zirconium (Zr) fission products in uranium diboride (UB2) has been investigated using density functional theory (DFT) calculations as implemented in Quantum ESPRESSO code. The incorporation and solution energies show that both FPs (Xe and Zr) are most stable in U vacancies with Zr being more stable than Xe. A volume expansion is observed as the concentration of Xe increases in the fuel matrix while Zr incorporation leads to a contraction. Bader charge analysis is used to establish the formation of Zr-B ionic/covalent bond due to large electron transfer observed while there is only a weak electronic interaction between Xe and the UB2 lattice. Finally, using climbing-image nudged elastic band calculation, we found that the energy barrier of U in UB2 is 0.08 eV higher than B migration energy. (C) 2017 Elsevier B.V. All rights reserved.

U2 - 10.1016/j.jnucmat.2017.07.027

DO - 10.1016/j.jnucmat.2017.07.027

M3 - Article

VL - 494

SP - 147

EP - 156

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

ER -