Standard

A first principles investigation of defect energetics and diffusion in actinide dioxides. / Singh, Shilpa; Sonvane, Yogesh; Nekrasov, K. A. и др.
в: Journal of Nuclear Materials, Том 591, 154901, 2024.

Результаты исследований: Вклад в журнал › Статья › Рецензирование

Harvard

Singh, S, Sonvane, Y, Nekrasov, KA, Kupryazhkin, AY, Gajjar, PN & Gupta, SK 2024, 'A first principles investigation of defect energetics and diffusion in actinide dioxides', Journal of Nuclear Materials, Том. 591, 154901. https://doi.org/10.1016/j.jnucmat.2024.154901

APA

Singh, S., Sonvane, Y., Nekrasov, K. A., Kupryazhkin, A. Y., Gajjar, P. N., & Gupta, S. K. (2024). A first principles investigation of defect energetics and diffusion in actinide dioxides. Journal of Nuclear Materials, 591, [154901]. https://doi.org/10.1016/j.jnucmat.2024.154901

Vancouver

Singh S, Sonvane Y, Nekrasov KA, Kupryazhkin AY, Gajjar PN, Gupta SK. A first principles investigation of defect energetics and diffusion in actinide dioxides. Journal of Nuclear Materials. 2024;591:154901. doi: 10.1016/j.jnucmat.2024.154901

Author

Singh, Shilpa ; Sonvane, Yogesh ; Nekrasov, K. A. и др. / A first principles investigation of defect energetics and diffusion in actinide dioxides. в: Journal of Nuclear Materials. 2024 ; Том 591.

BibTeX

@article{61075a7fb4204cf3a6faf34f0664603e,
title = "A first principles investigation of defect energetics and diffusion in actinide dioxides",
abstract = "In this work, we have studied the formation and migration of various neutral intrinsic defects in AnO2. The non-stoichiometric defects such as vacancy defect, interstitial defect, and antisite defect as well as stoichiometric defects such as Schottky defect and Frenkel pairs has been considered for investigation. The formation energies of point defects are much higher in ThO2 as compared to UO2 and PuO2. The binding energy of defect clusters indicate that formation of Frenkel pair and Schottky defect is favorable over individual defects in ThO2. In case of UO2 and PuO2, hyper-stoichiometric defects are more stable than hypo-stoichiometric defects. The results obtained in this work are in good agreement with experimental results. {\textcopyright} 2024 Elsevier B.V.",
author = "Shilpa Singh and Yogesh Sonvane and Nekrasov, {K. A.} and Kupryazhkin, {A. Ya.} and Gajjar, {P. N.} and Gupta, {Sanjeev K.}",
note = "SS and SKG thank the Department of Science and Technology (India) and the Russian Foundation for Basic Research (Russia) for the financial support (Grant no.: INT/RUS/RFBR/IDIR/P-6/2016 ). PNG is thankful to the Department of Science and Technology, India for the support under DST-FIST Level-I (No. SR/FST/PSI-097/2006 dated 20th December 2006 and No. SR/FST/PSI-198/2014 dated 21 November 2014) and the University Grants Commission, India for the support under DRS-SAP-I (No. F-530/10/DRS/2010 (SAP-I) dated November 2010 and No.F.530/17/DRS-II/2018 (SAP-I), dated 17th April 2018). AYK and KAN thank the Ministry of Science and Higher Education of the Russian Federation (through the basic part of the government mandate, project No. FEUZ-2023–0013).",
year = "2024",
doi = "10.1016/j.jnucmat.2024.154901",
language = "English",
volume = "591",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier BV",

}

RIS

TY - JOUR

T1 - A first principles investigation of defect energetics and diffusion in actinide dioxides

AU - Singh, Shilpa

AU - Sonvane, Yogesh

AU - Nekrasov, K. A.

AU - Kupryazhkin, A. Ya.

AU - Gajjar, P. N.

AU - Gupta, Sanjeev K.

N1 - SS and SKG thank the Department of Science and Technology (India) and the Russian Foundation for Basic Research (Russia) for the financial support (Grant no.: INT/RUS/RFBR/IDIR/P-6/2016 ). PNG is thankful to the Department of Science and Technology, India for the support under DST-FIST Level-I (No. SR/FST/PSI-097/2006 dated 20th December 2006 and No. SR/FST/PSI-198/2014 dated 21 November 2014) and the University Grants Commission, India for the support under DRS-SAP-I (No. F-530/10/DRS/2010 (SAP-I) dated November 2010 and No.F.530/17/DRS-II/2018 (SAP-I), dated 17th April 2018). AYK and KAN thank the Ministry of Science and Higher Education of the Russian Federation (through the basic part of the government mandate, project No. FEUZ-2023–0013).

PY - 2024

Y1 - 2024

N2 - In this work, we have studied the formation and migration of various neutral intrinsic defects in AnO2. The non-stoichiometric defects such as vacancy defect, interstitial defect, and antisite defect as well as stoichiometric defects such as Schottky defect and Frenkel pairs has been considered for investigation. The formation energies of point defects are much higher in ThO2 as compared to UO2 and PuO2. The binding energy of defect clusters indicate that formation of Frenkel pair and Schottky defect is favorable over individual defects in ThO2. In case of UO2 and PuO2, hyper-stoichiometric defects are more stable than hypo-stoichiometric defects. The results obtained in this work are in good agreement with experimental results. © 2024 Elsevier B.V.

AB - In this work, we have studied the formation and migration of various neutral intrinsic defects in AnO2. The non-stoichiometric defects such as vacancy defect, interstitial defect, and antisite defect as well as stoichiometric defects such as Schottky defect and Frenkel pairs has been considered for investigation. The formation energies of point defects are much higher in ThO2 as compared to UO2 and PuO2. The binding energy of defect clusters indicate that formation of Frenkel pair and Schottky defect is favorable over individual defects in ThO2. In case of UO2 and PuO2, hyper-stoichiometric defects are more stable than hypo-stoichiometric defects. The results obtained in this work are in good agreement with experimental results. © 2024 Elsevier B.V.

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85182510289

UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=001164716000001

U2 - 10.1016/j.jnucmat.2024.154901

DO - 10.1016/j.jnucmat.2024.154901

M3 - Article

VL - 591

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

M1 - 154901

ER -

ID: 51599228