Understanding the improved stability and reduced thermal conductivity of yttria stabilized zirconia: A combined experimental and atomistic modeling study

doi:10.1016/j.commatsci.2018.06.045

	Understanding the improved stability and reduced thermal conductivity of yttria stabilized zirconia: A combined experimental and atomistic modeling study
	Gul, Sahar Ramin 1; Khan, Matiullah 1,2; Zeng, Yi 1; Wu, Bo
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2018
卷号	153 页码:208
关键词	8YSZ Density functional theory Oxygen vacancy Thermal conductivity Thermal stability
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2018.06.045
英文摘要	Y2O3 is often utilized to stabilize zirconia and reduce the thermal conductivity. However, the phenomena of improved stability and thermal insulation properties are not clarified yet. In this paper, different compensated and non-compensated 8YSZ systems are modeled and simulated using density functional theory (DFT). 8YSZ coatings with different processing parameters are prepared by atmospheric plasma spray (APS) technique to verify the theoretical findings. Moreover, a qualitative and quantitative relationship between the microstructure and thermal conductivity is developed. Based on the phonon scattering, the substitutional point defect (Y3+ dopant) plus oxygen vacancies are responsible for the improved stability and reduced thermal conductivity. Electron back scattered diffraction analysis verifies the molecular dynamics simulations results. Thermal conductivity values estimated from the calculations are consistent with the experimental observations.
学科主题	Materials Science, Multidisciplinary
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000441521600026
资助机构	We gratefully acknowledge the financial support from National Key Research and Development Program of China (2018YFB0704400), National Key R & D program of China (2018YFB0704402), International Partnership Program of Sciences (GJHZ1721), CAS key foundation for exploring scientific instrument (YJKYYQ20170041), Shanghai sailing program (18YF1427000), Shanghai foundation for new research methods (17142201500), Key Research Program of Frontier Science CAS, National Natural Science Foundation of China (51171046), Natural Science Foundation of Fujian Province (2018J01754), and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University (STHJ-KF1708). ; We gratefully acknowledge the financial support from National Key Research and Development Program of China (2018YFB0704400), National Key R & D program of China (2018YFB0704402), International Partnership Program of Sciences (GJHZ1721), CAS key foundation for exploring scientific instrument (YJKYYQ20170041), Shanghai sailing program (18YF1427000), Shanghai foundation for new research methods (17142201500), Key Research Program of Frontier Science CAS, National Natural Science Foundation of China (51171046), Natural Science Foundation of Fujian Province (2018J01754), and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University (STHJ-KF1708).
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/24654]
专题	中国科学院上海硅酸盐研究所
作者单位	1.Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China 3.Kohat Univ Sci & Technol, Dept Phys, Kohat 26000, Pakistan
推荐引用方式 GB/T 7714	Gul, Sahar Ramin,Khan, Matiullah,Zeng, Yi,et al. Understanding the improved stability and reduced thermal conductivity of yttria stabilized zirconia: A combined experimental and atomistic modeling study[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,153:208, 216.
APA	Gul, Sahar Ramin,Khan, Matiullah,Zeng, Yi,&Wu, Bo.(2018).Understanding the improved stability and reduced thermal conductivity of yttria stabilized zirconia: A combined experimental and atomistic modeling study.COMPUTATIONAL MATERIALS SCIENCE,153,208.
MLA	Gul, Sahar Ramin,et al."Understanding the improved stability and reduced thermal conductivity of yttria stabilized zirconia: A combined experimental and atomistic modeling study".COMPUTATIONAL MATERIALS SCIENCE 153(2018):208.