Investigation of mechanical and thermal properties of rare earth pyrochlore oxides by first-principles calculations

doi:10.1111/jace.16073

	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
刊名	JOURNAL OF THE AMERICAN CERAMIC SOCIETY
	2019-05-01
卷号	102 期号:5 页码:2830
关键词	first-principles calculations mechanical properties pyrochlore thermal conductivity
ISSN号	0002-7820
DOI	10.1111/jace.16073
文献子类	Article
英文摘要	The 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.
WOS研究方向	Materials Science
语种	英语
出版者	WILEY
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/27159]
专题	中国科学院上海硅酸盐研究所
推荐引用方式 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.