| Physical properties and radiation tolerance of high-entropy pyrochlores Gd-2(Ti0.25Zr0.25Sn0.25Hf0.25)(2)O-7 and individual pyrochlores Gd2X2O7 (X=Ti, Zr, Sn, Hf) from first principles calculations | |
| Liu, Chenguang; Peng Q(彭庆); Shi, Tan4; Gao, Fei2; Li, Yuhong1 | |
| 发表期刊 | SCRIPTA MATERIALIA
 |
| 2022-11 | |
| 卷号 | 220页码:114898 |
| ISSN | 1359-6462 |
| 摘要 | The physical properties of high-entropy ceramics (HEC) of Gd-2(Ti0.25Zr0.25Sn0.25Hf0.25)(2)O-7 and Gd2X2O7 (X = Ti, Zr, Sn, Hf) are investigated using first principles method. The structural properties, anti-site defect energetics, mechanical properties and electronic properties are compared. The lattice constant of HEC is within the range of its constituent pyrochlores, and the local lattice distortion presents in HEC. The cation anti-site defect is much easier to form in HEC than in pyrochlore, which implies that HEC can easily transfer to disordered fluorite structure and exhibit stronger radiation tolerance. The high entropy at B site of A(2)B(2)O(7)-type pyrochlore had no obvious effect on mechanical properties. The electronic properties of HEC and pyrochlore are characterized by projected density of states distribution and Bader charge, and the causes of HEC lattice distortion are investigated. |
| 关键词 | First principles High entropy pyrochlore Radiation tolerance Physical properties |
| 学科领域 | Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| DOI | 10.1016/j.scriptamat.2022.114898 |
| 收录类别 | SCI ; EI |
| 语种 | 英语 |
| WOS记录号 | WOS:000826907700002 |
| 项目资助者 | National Natural Science Foundation of China [12175093, 11875046, 11805088] ; Yantai University [HD20B02] ; Shandong Provincial Natural Science Foundation [ZR2021QA028] ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences [E1Z1011001] |
| 论文分区 | 一类 |
| 力学所作者排名 | 3+ |
| RpAuthor | Liu, CG (corresponding author), Yantai Univ, Coll Nucl Equipment & Nucl Engn, Yantai 264005, Peoples R China. ; Li, YH (corresponding author), Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China. ; Gao, F (corresponding author), Univ Michigan, Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA. |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://dspace.imech.ac.cn/handle/311007/90220 |
| 专题 | 非线性力学国家重点实验室 |
| 作者单位 | 1.Yantai Univ, Coll Nucl Equipment & Nucl Engn, Yantai 264005, Peoples R China 2.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China 3.Univ Michigan, Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA 4.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 5.Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Chenguang,Peng Q,Shi, Tan,et al. Physical properties and radiation tolerance of high-entropy pyrochlores Gd-2(Ti0.25Zr0.25Sn0.25Hf0.25)(2)O-7 and individual pyrochlores Gd2X2O7 (X=Ti, Zr, Sn, Hf) from first principles calculations[J]. SCRIPTA MATERIALIA,2022,220:114898.Rp_Au:Liu, CG (corresponding author), Yantai Univ, Coll Nucl Equipment & Nucl Engn, Yantai 264005, Peoples R China., Li, YH (corresponding author), Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China., Gao, F (corresponding author), Univ Michigan, Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA. |
| APA | Liu, Chenguang,彭庆,Shi, Tan,Gao, Fei,&Li, Yuhong.(2022).Physical properties and radiation tolerance of high-entropy pyrochlores Gd-2(Ti0.25Zr0.25Sn0.25Hf0.25)(2)O-7 and individual pyrochlores Gd2X2O7 (X=Ti, Zr, Sn, Hf) from first principles calculations.SCRIPTA MATERIALIA,220,114898. |
| MLA | Liu, Chenguang,et al."Physical properties and radiation tolerance of high-entropy pyrochlores Gd-2(Ti0.25Zr0.25Sn0.25Hf0.25)(2)O-7 and individual pyrochlores Gd2X2O7 (X=Ti, Zr, Sn, Hf) from first principles calculations".SCRIPTA MATERIALIA 220(2022):114898. |
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