<i>Ab Initio</i> Investigation of Helium Mobility in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> Pyrochlore

<i>Ab Initio</i> Investigation of Helium Mobility in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> Pyrochlore

The α-decay of incorporated actinides continuously produces helium, resulting in helium accumulation and causing security concerns for nuclear waste forms. The helium mobility is a key issue affecting the accumulation and kinetics of helium. The energy barriers and migration pathways of helium in a...

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Bibliographic Details
Main Authors: Yanxia Lu, Qing Peng, Chenguang Liu
Format: Article
Language:English
Published: MDPI AG 2021-06-01
Series:Crystals
Subjects:
helium
mobility
La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub>
ab initio
Online Access:https://www.mdpi.com/2073-4352/11/6/667
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spelling doaj-02b1c697b9c44ddea713027a7a3e38742021-06-30T23:51:24ZengMDPI AGCrystals2073-43522021-06-011166766710.3390/cryst11060667<i>Ab Initio</i> Investigation of Helium Mobility in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> PyrochloreYanxia Lu0Qing Peng1Chenguang Liu2School of Nuclear Equipment & Nuclear Engineering, Yantai University, Yantai 264005, ChinaPhysics Department, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi ArabiaSchool of Nuclear Equipment & Nuclear Engineering, Yantai University, Yantai 264005, ChinaThe α-decay of incorporated actinides continuously produces helium, resulting in helium accumulation and causing security concerns for nuclear waste forms. The helium mobility is a key issue affecting the accumulation and kinetics of helium. The energy barriers and migration pathways of helium in a potential high-level nuclear waste forms, La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> pyrochlore, have been investigated in this work using the climbing image nudged elastic band method with density functional theory. The minimum energy pathway for helium to migrate in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> is identified as via La–La interstitial sites with a barrier of 0.46 eV. This work may offer a theoretical foundation for further prospective studies of nuclear waste forms.https://www.mdpi.com/2073-4352/11/6/667heliummobilityLa<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub>ab initio
collection DOAJ
language English
format Article
sources DOAJ
author Yanxia Lu
Qing Peng
Chenguang Liu
spellingShingle Yanxia Lu
Qing Peng
Chenguang Liu
<i>Ab Initio</i> Investigation of Helium Mobility in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> Pyrochlore
Crystals
helium
mobility
La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub>
ab initio
author_facet Yanxia Lu
Qing Peng
Chenguang Liu
author_sort Yanxia Lu
title <i>Ab Initio</i> Investigation of Helium Mobility in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> Pyrochlore
title_short <i>Ab Initio</i> Investigation of Helium Mobility in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> Pyrochlore
title_full <i>Ab Initio</i> Investigation of Helium Mobility in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> Pyrochlore
title_fullStr <i>Ab Initio</i> Investigation of Helium Mobility in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> Pyrochlore
title_full_unstemmed <i>Ab Initio</i> Investigation of Helium Mobility in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> Pyrochlore
title_sort <i>ab initio</i> investigation of helium mobility in la<sub>2</sub>zr<sub>2</sub>o<sub>7</sub> pyrochlore
publisher MDPI AG
series Crystals
issn 2073-4352
publishDate 2021-06-01
description The α-decay of incorporated actinides continuously produces helium, resulting in helium accumulation and causing security concerns for nuclear waste forms. The helium mobility is a key issue affecting the accumulation and kinetics of helium. The energy barriers and migration pathways of helium in a potential high-level nuclear waste forms, La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> pyrochlore, have been investigated in this work using the climbing image nudged elastic band method with density functional theory. The minimum energy pathway for helium to migrate in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> is identified as via La–La interstitial sites with a barrier of 0.46 eV. This work may offer a theoretical foundation for further prospective studies of nuclear waste forms.
topic helium
mobility
La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub>
ab initio
url https://www.mdpi.com/2073-4352/11/6/667
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AT qingpeng iabinitioiinvestigationofheliummobilityinlasub2subzrsub2subosub7subpyrochlore
AT chenguangliu iabinitioiinvestigationofheliummobilityinlasub2subzrsub2subosub7subpyrochlore
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