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

doi:10.1016/j.scriptamat.2022.114898

CORC > 力学研究所 > 中国科学院力学研究所 > 非线性力学国家重点实验室

	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, Tan 2; Gao, Fei 4; Li, Yuhong 5
刊名	SCRIPTA MATERIALIA
	2022-11
卷号	220 页码:114898
关键词	First principles High entropy pyrochlore Radiation tolerance Physical properties
ISSN号	1359-6462
DOI	10.1016/j.scriptamat.2022.114898
英文摘要	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.
学科主题	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
分类号	一类
语种	英语
WOS记录号	WOS:000826907700002
资助机构	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]
其他责任者	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.
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/90220]
专题	力学研究所_非线性力学国家重点实验室
作者单位	1.Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 3.Univ Michigan, Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA 4.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China 5.Yantai Univ, Coll Nucl Equipment & Nucl Engn, Yantai 264005, 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.
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.