| First-principles study of helium incorporation in Pu-La2Zr2O7 pyrochlore | |
| Liu, Chenguang1; Gao, Rongrong1; Xia, Xiaoyi1; Yang, Kunjie1; Liu, Yuelin1; Yang, Pan1; Peng Q(彭庆)2,3,4; Gao, Fei5,6 | |
| Corresponding Author | Liu, Chenguang([email protected]) ; Peng, Qing([email protected]) ; Gao, Fei([email protected]) |
| Source Publication | JOURNAL OF THE AMERICAN CERAMIC SOCIETY
 |
| 2024-09-20 | |
| Pages | 12 |
| ISSN | 0002-7820 |
| Abstract | 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. |
| Keyword | first-principles study He interstitials irradiation resistance pyrochlores |
| DOI | 10.1111/jace.20119 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001317234800001 |
| WOS Keyword | INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; DFT PLUS U ; COMPUTER-SIMULATION ; RADIATION TOLERANCE ; PU4+ SUBSTITUTIONS ; WASTE FORM ; IMMOBILIZATION ; AMORPHIZATION ; DURABILITY |
| WOS Research Area | Materials Science |
| WOS Subject | Materials Science, Ceramics |
| Funding Project | 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] |
| Funding Organization | 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 |
| Classification | 一类 |
| Ranking | 1 |
| Contributor | Liu, Chenguang ; Peng, Qing ; Gao, Fei |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/96707 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 1.Yantai Univ, Coll Nucl Equipment & Nucl Engn, Yantai Key Lab Adv Nucl Energy Mat & Irradiat Tech, Yantai, Peoples R China; 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 3.Xinyan Semi Technol Co Ltd, Wuhan, Peoples R China; 4.Guangdong Aerosp Res Acad, Guangzhou, Peoples R China; 5.Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA; 6.Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA |
| Recommended Citation 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.Rp_Au:Liu, Chenguang, Peng, Qing, Gao, Fei |
| 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. |
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