Theoretical investigation of anisotropic mechanical and thermal properties of ABO(3) (A=Sr, Ba; B=Ti, Zr, Hf) perovskites

doi:10.1111/jace.15502

	Theoretical investigation of anisotropic mechanical and thermal properties of ABO(3) (A=Sr, Ba; B=Ti, Zr, Hf) perovskites
	Liu, Yuchen ; Liu, Bin ; Xiang, Huimin 1; Zhou, Yanchun 1; Nian, Hongqiang 2; Chen, Hongfei ; Yang, Guang ; Gao, Yanfeng
刊名	JOURNAL OF THE AMERICAN CERAMIC SOCIETY
	2018
卷号	101 期号:8 页码:3527
关键词	density functional theory mechanical properties perovskites thermal conductivity
ISSN号	0002-7820
DOI	10.1111/jace.15502
英文摘要	As promising TBC (thermal barrier coating) candidates, perovskite oxides own designable properties for their various options of cations and structural diversity, but limited comprehensions of structure-property relationship delay their engineering applications. In this work, mechanical/thermal properties of ABO(3) (A=Sr, Ba; B=Ti, Zr, Hf) perovskites and their anisotropic nature are predicted employing density functional theory. Their theoretical minimum thermal conductivities range from 1.09 to 1.74Wm(-1)K(-1), being lower than Y2O3 partially stabilized ZrO2. Reduced thermal conductivities up to 16% along particular directions are reached after considering thermal conductivity anisotropy. All compounds own high hardness while SrZrO3, SrHfO3, and BaHfO3 possess well damage tolerance. We found that small electronegativity discrepancy leads to big anisotropy of chemical bond, Young's/shear moduli and thermal conductivities, together with good damage tolerance. These results suggest that the next generation TBCs with extra low thermal conductivity should be achieved through combining material design and orientation-growth tailoring.
学科主题	Materials Science, Ceramics
出版者	WILEY
WOS记录号	WOS:000434278100032
资助机构	National Natural Science Foundation of China, Grant/Award Number: 51602188, 51602187, 51402183 ; Shanghai Municipal Education Commission (China) ; National Natural Science Foundation of China, Grant/Award Number: 51602188, 51602187, 51402183 ; Shanghai Municipal Education Commission (China)
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/24784]
专题	中国科学院上海硅酸盐研究所
作者单位	1.Shanghai Univ, Sch Mat Sci & Engn, Shanghai, Peoples R China 2.Aerosp Res Inst Mat & Proc Technol, Sci & Technol Adv Funct Composite Lab, Beijing, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Ceram, Shanghai, Peoples R China
推荐引用方式 GB/T 7714	Liu, Yuchen,Liu, Bin,Xiang, Huimin,et al. Theoretical investigation of anisotropic mechanical and thermal properties of ABO(3) (A=Sr, Ba; B=Ti, Zr, Hf) perovskites[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY,2018,101(8):3527, 3540.
APA	Liu, Yuchen.,Liu, Bin.,Xiang, Huimin.,Zhou, Yanchun.,Nian, Hongqiang.,...&Gao, Yanfeng.(2018).Theoretical investigation of anisotropic mechanical and thermal properties of ABO(3) (A=Sr, Ba; B=Ti, Zr, Hf) perovskites.JOURNAL OF THE AMERICAN CERAMIC SOCIETY,101(8),3527.
MLA	Liu, Yuchen,et al."Theoretical investigation of anisotropic mechanical and thermal properties of ABO(3) (A=Sr, Ba; B=Ti, Zr, Hf) perovskites".JOURNAL OF THE AMERICAN CERAMIC SOCIETY 101.8(2018):3527.