Magnetic and electronic properties of alpha-U2N3 and its role in preventing uranium from oxidation: First-principles studies

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F18%3A10386113" target="_blank" >RIV/00216208:11310/18:10386113 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.jnucmat.2018.09.053" target="_blank" >https://doi.org/10.1016/j.jnucmat.2018.09.053</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jnucmat.2018.09.053" target="_blank" >10.1016/j.jnucmat.2018.09.053</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Magnetic and electronic properties of alpha-U2N3 and its role in preventing uranium from oxidation: First-principles studies

Popis výsledku v původním jazyce

Nitriding treatments have been adopted as an effective way to enhance the anticorrosion properties of uranium metal in ambient conditions but the mechanism remains unclear. We tackle this issue through first principles studies for the geometric, magnetic, electronic and vacancy properties of bulk alpha-U2N3, as well as its reaction with oxygen. The formation of N (U) single vacancy in alpha-U(2)N(3 )is almost spontaneous under U-rich (O-rich) conditions. The adsorption of oxygen up to 300% of U contents, both on vacancy sites and in interstitial sites, may further gain energy by forming alpha-U2N3Ox and UO3 frameworks. Energy barriers for oxygen diffusion through alpha-U(2)N(3 )layers are larger than 1.5 eV, and hence the thin U2N3 layer prevents the oxidation in deep uranium layers. The structure of alpha-U2N3O3 is chemically disordered and the final oxidization products are most likely N-2 and UO3. Our theoretical studies provide useful information to understand the oxidation process of alpha-U2N3, and also give insights in the further development of surface treatment technologies for uranium.

Název v anglickém jazyce

Magnetic and electronic properties of alpha-U2N3 and its role in preventing uranium from oxidation: First-principles studies

Popis výsledku anglicky

Nitriding treatments have been adopted as an effective way to enhance the anticorrosion properties of uranium metal in ambient conditions but the mechanism remains unclear. We tackle this issue through first principles studies for the geometric, magnetic, electronic and vacancy properties of bulk alpha-U2N3, as well as its reaction with oxygen. The formation of N (U) single vacancy in alpha-U(2)N(3 )is almost spontaneous under U-rich (O-rich) conditions. The adsorption of oxygen up to 300% of U contents, both on vacancy sites and in interstitial sites, may further gain energy by forming alpha-U2N3Ox and UO3 frameworks. Energy barriers for oxygen diffusion through alpha-U(2)N(3 )layers are larger than 1.5 eV, and hence the thin U2N3 layer prevents the oxidation in deep uranium layers. The structure of alpha-U2N3O3 is chemically disordered and the final oxidization products are most likely N-2 and UO3. Our theoretical studies provide useful information to understand the oxidation process of alpha-U2N3, and also give insights in the further development of surface treatment technologies for uranium.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Nuclear Materials

ISSN

0022-3115

e-ISSN

—

Svazek periodika

512

Číslo periodika v rámci svazku

December

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

72-78

Kód UT WoS článku

000450122300010

EID výsledku v databázi Scopus

2-s2.0-85054467205