| A comparative first-principles study on the physical properties of Gd2Zr2O7 weberite and pyrochlore | |
| Liu, Chenguang1; Gao, Rongrong1; Xia, Yue2; Xia, Xiaoyi1; Shi, Tan5; Peng Q(彭庆)6,7,8; Gao, Fei4; Li, Yuhong3 | |
| Corresponding Author | Liu, Chenguang([email protected]) ; Gao, Fei([email protected]) ; Li, Yuhong([email protected]) |
| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
 |
| 2024-10-01 | |
| Volume | 245Pages:7 |
| ISSN | 0927-0256 |
| Abstract | A comparative analysis of the physical properties of Gd2Zr2O7 weberite and pyrochlore is conducted using firstprinciples methods. The structural characteristics of Gd2Zr2O7 pyrochlore and weberite are examined at the atomic site, local coordination, and lattice parameter levels. The findings from ab initio molecular dynamics simulations and experimental data confirm the existence and stability of the Gd2Zr2O7 weberite structure at 300 K. The formation of cation antisite defects is calculated to be more facile in the weberite lattice compared to pyrochlore. The formation energy of vacancy defects is strongly correlated to the distinct defect configurations. The calculations further highlight that Gd2Zr2O7 weberite exhibits mechanical properties comparable to pyrochlore. The insulating nature, chemical bonding characteristics, and charge states of individual atoms in weberite and pyrochlore are elucidated through analysis of the partial density of states and Bader charges. |
| Keyword | Weberite Pyrochlore First principles calculations Physical properties |
| DOI | 10.1016/j.commatsci.2024.113285 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001297258600001 |
| WOS Keyword | TOTAL-ENERGY CALCULATIONS ; RADIATION TOLERANCE ; DISORDER ; IMMOBILIZATION ; TRANSITION |
| WOS Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| Funding Project | 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] ; Yantai University[HD20B02] ; Shandong Provincial Natural Science Foundation[ZR2021QA028] ; Shandong Provincial Natural Science Foundation[ZR2023MA045] ; Development Plan of Shandong Province Young Innovation Team of Higher Education Institutions[2023KJ242] ; High-level Innovation Research Institute Program of Guangdong Province[2020B0909010003] ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences[E1Z1011001] |
| Funding Organization | National Natural Science Foundation of China ; Yantai University ; Shandong Provincial Natural Science Foundation ; Development Plan of Shandong Province Young Innovation Team of Higher Education Institutions ; High-level Innovation Research Institute Program of Guangdong Province ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences |
| Classification | 二类 |
| Ranking | 3+ |
| Contributor | Liu, Chenguang ; Gao, Fei ; Li, Yuhong |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/96379 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 1.Yantai Univ, Coll Nucl Equipment & Nucl Engn, Yantai 264005, Peoples R China; 2.Univ South China, Sch Nucl Sci & Technol, Hengyang 421001, Peoples R China; 3.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China; 4.Univ Michigan, Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA; 5.Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China; 6.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 7.Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China; 8.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China |
| Recommended Citation GB/T 7714 | Liu, Chenguang,Gao, Rongrong,Xia, Yue,et al. A comparative first-principles study on the physical properties of Gd2Zr2O7 weberite and pyrochlore[J]. COMPUTATIONAL MATERIALS SCIENCE,2024,245:7.Rp_Au:Liu, Chenguang, Gao, Fei, Li, Yuhong |
| APA | Liu, Chenguang.,Gao, Rongrong.,Xia, Yue.,Xia, Xiaoyi.,Shi, Tan.,...&Li, Yuhong.(2024).A comparative first-principles study on the physical properties of Gd2Zr2O7 weberite and pyrochlore.COMPUTATIONAL MATERIALS SCIENCE,245,7. |
| MLA | Liu, Chenguang,et al."A comparative first-principles study on the physical properties of Gd2Zr2O7 weberite and pyrochlore".COMPUTATIONAL MATERIALS SCIENCE 245(2024):7. |
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