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Investigation of mechanical and thermal properties of rare earth pyrochlore oxides by first-principles calculations
Yang, Lan; Zhu, Changhua; Sheng, Ye; Nian, Hongqiang; Li, Qian; Song, Peng; Lu, Wencong; Yang, Jiong; Liu, Bin
2019-05-01
Source PublicationJOURNAL OF THE AMERICAN CERAMIC SOCIETY
ISSN0002-7820
Volume102Issue:5Pages:2830
SubtypeArticle
AbstractThe pyrochlore-type rare-earth oxides attract considerable attentions due to their outstanding properties and extensive applications. In this work, contour maps of mechanical/thermal properties as a function of A and B cation radii across a wide variety of A(2)B(2)O(7) (A = La-Lu and Y; B = Ti, Sn, Hf, Zr, Pr and Ce) pyrochlore oxides are studied using the first-principles calculations. The mechanical/thermal properties vary dramatically with increasing of the B cation sizes but do not show a strong systematic dependence on the A cation sizes. Furthermore, the machine learning algorithm is performed for the large family of pyrochlores and the parameters playing key role on mechanical/thermal properties are clarified. Besides, the expressions of focused mechanical and thermal properties are constructed. These results are expected to guide the future material design through composition tailoring.
Keywordfirst-principles calculations mechanical properties pyrochlore thermal conductivity
DOI10.1111/jace.16073
Language英语
WOS Research AreaMaterials Science
PublisherWILEY
Citation statistics
Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/27159
Collection中国科学院上海硅酸盐研究所
Recommended Citation
GB/T 7714
Yang, Lan,Zhu, Changhua,Sheng, Ye,et al. Investigation of mechanical and thermal properties of rare earth pyrochlore oxides by first-principles calculations[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY,2019,102(5):2830.
APA Yang, Lan.,Zhu, Changhua.,Sheng, Ye.,Nian, Hongqiang.,Li, Qian.,...&Liu, Bin.(2019).Investigation of mechanical and thermal properties of rare earth pyrochlore oxides by first-principles calculations.JOURNAL OF THE AMERICAN CERAMIC SOCIETY,102(5),2830.
MLA Yang, Lan,et al."Investigation of mechanical and thermal properties of rare earth pyrochlore oxides by first-principles calculations".JOURNAL OF THE AMERICAN CERAMIC SOCIETY 102.5(2019):2830.
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