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A comparative first-principles study on the physical properties of Gd2Zr2O7 weberite and pyrochlore

文献类型：期刊论文

作者Liu, Chenguang8; Gao, Rongrong8; Xia, Yue7; Xia, Xiaoyi8; Shi, Tan4; Peng, Qing1,2,3; Gao, Fei5; Li, Yuhong6
刊名COMPUTATIONAL MATERIALS SCIENCE
出版日期2024-10-01
卷号245页码:7
关键词Weberite Pyrochlore First principles calculations Physical properties
ISSN号0927-0256
DOI10.1016/j.commatsci.2024.113285
通讯作者Liu, Chenguang(liuchg@ytu.edu.cn) ; Gao, Fei(gaofeium@umich.edu) ; Li, Yuhong(liyuhong@lzu.edu.cn)
英文摘要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.
WOS关键词TOTAL-ENERGY CALCULATIONS ; RADIATION TOLERANCE ; DISORDER ; IMMOBILIZATION ; TRANSITION
资助项目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]
WOS研究方向Materials Science
语种英语
WOS记录号WOS:001297258600001
资助机构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
源URL[http://dspace.imech.ac.cn/handle/311007/96378]  
专题力学研究所_非线性力学国家重点实验室
通讯作者Liu, Chenguang; Gao, Fei; Li, Yuhong
作者单位1.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China
2.Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
4.Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China
5.Univ Michigan, Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA
6.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China
7.Univ South China, Sch Nucl Sci & Technol, Hengyang 421001, Peoples R China
8.Yantai Univ, Coll Nucl Equipment & Nucl Engn, Yantai 264005, Peoples R China
推荐引用方式
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.
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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来源：力学研究所

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