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author:

Gul, S.R. (Gul, S.R..) [1] | Khan, M. (Khan, M..) [2] | Zeng, Y. (Zeng, Y..) [3] | Wu, B. (Wu, B..) [4]

Indexed by:

Scopus

Abstract:

Y 2 O 3 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 (Y 3+ 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. © 2018

Keyword:

8YSZ; Density functional theory; Oxygen vacancy; Thermal conductivity; Thermal stability

Community:

  • [ 1 ] [Gul, S.R.]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
  • [ 2 ] [Gul, S.R.]State Key Lab of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, China
  • [ 3 ] [Khan, M.]State Key Lab of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, China
  • [ 4 ] [Khan, M.]Department of Physics, Kohat University of Science and Technology (KUST), Kohat, 26000, Pakistan
  • [ 5 ] [Zeng, Y.]State Key Lab of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, China
  • [ 6 ] [Wu, B.]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China

Reprint 's Address:

  • [Zeng, Y.]State Key Lab of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of SciencesChina

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Source :

Computational Materials Science

ISSN: 0927-0256

Year: 2018

Volume: 153

Page: 208-216

2 . 6 4 4

JCR@2018

3 . 1 0 0

JCR@2023

ESI HC Threshold:284

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 10

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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