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First-principles study of helium incorporation in Pu-La2Zr2O7 pyrochlore

文献类型：期刊论文

作者Liu, Chenguang6; Gao, Rongrong6; Xia, Xiaoyi6; Yang, Kunjie6; Liu, Yuelin6; Yang, Pan6; Peng Q(彭庆)3,4,5; Gao, Fei1,2
刊名JOURNAL OF THE AMERICAN CERAMIC SOCIETY
出版日期2024-09-20
页码12
关键词first-principles study He interstitials irradiation resistance pyrochlores
ISSN号0002-7820
DOI10.1111/jace.20119
通讯作者Liu, Chenguang(liuchg@ytu.edu.cn) ; Peng, Qing(pengqing@imech.ac.cn) ; Gao, Fei(gaofeium@umich.edu)
英文摘要Helium (He) exerts significant influence on the physicochemical, structural, and electronic properties of pyrochlores. This paper reviews recent advancements in computer simulations aimed at stabilizing nuclear waste, focusing on disordered structures of pyrochlores, zirconate pyrochlores, and high-entropy pyrochlores. Using Pu-La2Zr2O7 as a case study, we demonstrate how a first-principles approach facilitates the understanding of how He modifies the structural and electronic properties of this system. The incorporation of He interstitials in Pu-La2Zr2O7 typically leads to an expansion in lattice constant and volume swelling. Analysis of the formation energies in this system reveals that octahedral interstitial sites or zirconium (Zr) vacancy sites are favored for He occupation, resulting in the formation of substitutional He atoms. The low concentration of He atoms in Pu-La2Zr2O7 reduces the formation energy of cation antisite defects. Bader charge analysis indicates that the < Zr-O > bond exerts a greater influence on the irradiation resistance of the He-Pu-La2Zr2O7 system compared to the < La-O > bond. Moreover, the capacity for He interstitials increases with higher Pu concentration in the octahedrons.
分类号一类
WOS关键词INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; DFT PLUS U ; COMPUTER-SIMULATION ; RADIATION TOLERANCE ; PU4+ SUBSTITUTIONS ; WASTE FORM ; IMMOBILIZATION ; AMORPHIZATION ; DURABILITY
资助项目Yantai University[HD20B02] ; Shandong Provincial Natural Science Foundation[ZR2021QA028] ; Shandong Provincial Natural Science Foundation[ZR2023MA045] ; Shandong Province Young Innovation Team of Higher Education Institutions[2023KJ242] ; High-level Innovation Research Institute Program of Guangdong Province[2020B0909010003] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDB0620103] ; National Natural Science Foundation of China[12205248] ; National Natural Science Foundation of China[12175093] ; National Natural Science Foundation of China[11875046] ; National Natural Science Foundation of China[12272378]
WOS研究方向Materials Science
语种英语
WOS记录号WOS:001317234800001
资助机构Yantai University ; Shandong Provincial Natural Science Foundation ; Shandong Province Young Innovation Team of Higher Education Institutions ; High-level Innovation Research Institute Program of Guangdong Province ; Strategic Priority Research Program of Chinese Academy of Sciences ; National Natural Science Foundation of China
其他责任者Liu, Chenguang ; Peng, Qing ; Gao, Fei
源URL[http://dspace.imech.ac.cn/handle/311007/96706]  
专题力学研究所_非线性力学国家重点实验室
作者单位1.Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA
2.Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA;
3.Guangdong Aerosp Res Acad, Guangzhou, Peoples R China;
4.Xinyan Semi Technol Co Ltd, Wuhan, Peoples R China;
5.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China;
6.Yantai Univ, Coll Nucl Equipment & Nucl Engn, Yantai Key Lab Adv Nucl Energy Mat & Irradiat Tech, Yantai, Peoples R China;
推荐引用方式
GB/T 7714		 Liu, Chenguang,Gao, Rongrong,Xia, Xiaoyi,et al. First-principles study of helium incorporation in Pu-La2Zr2O7 pyrochlore[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY,2024:12.
APA Liu, Chenguang.,Gao, Rongrong.,Xia, Xiaoyi.,Yang, Kunjie.,Liu, Yuelin.,...&Gao, Fei.(2024).First-principles study of helium incorporation in Pu-La2Zr2O7 pyrochlore.JOURNAL OF THE AMERICAN CERAMIC SOCIETY,12.
MLA Liu, Chenguang,et al."First-principles study of helium incorporation in Pu-La2Zr2O7 pyrochlore".JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2024):12.

入库方式： OAI收割

来源：力学研究所

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