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Title: Image-based multi-scale simulation and experimental validation of thermal conductivity of lanthanum zirconate

Abstract

Lanthanum zirconate (La2Zr2O7) is a promising candidate material for thermal barrier coating (TBC) applications due to its low thermal conductivity and high-temperature phase stability. In this work, a novel image-based multi-scale simulation framework combining molecular dynamics (MD) and finite element (FE) calculations is proposed to study the thermal conductivity of La2Zr2O7 coatings. Since there is no experimental data of single crystal La2Zr2O7 thermal conductivity, a reverse non-equilibrium molecular dynamics (reverse NEMD) approach is first employed to compute the temperature-dependent thermal conductivity of single crystal La2Zr2O7. The single crystal data is then passed to a FE model which takes into account of realistic thermal barrier coating microstructures. The predicted thermal conductivities from the FE model are in good agreement with experimental validations using both flash laser technique and pulsed thermal imaging-multilayer analysis. The framework proposed in this work provides a powerful tool for future design of advanced coating systems. (C) 2016 Elsevier Ltd. All rights reserved.

Authors:
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Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Fossil Energy (FE), Office of Clean Energy Systems (FE-22); National Research Foundation of Korea (NRF)
OSTI Identifier:
1338838
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
International Journal of Heat and Mass Transfer
Additional Journal Information:
Journal Volume: 100; Journal Issue: C; Journal ID: ISSN 0017-9310
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Imaging; Finite element; Flash laser technique; Lanthanum zirconate; Microstructure; Molecular dynamics; Pulsed thermal imaging-multilayer analysis; Thermal conductivity

Citation Formats

Guo, Xingye, Hu, Bin, Wei, Changdong, Sun, Jiangang, Jung, Yeon-Gil, Li, Li, Knapp, James, and Zhang, Jing. Image-based multi-scale simulation and experimental validation of thermal conductivity of lanthanum zirconate. United States: N. p., 2016. Web. doi:10.1016/j.ijheatmasstransfer.2016.04.067.
Guo, Xingye, Hu, Bin, Wei, Changdong, Sun, Jiangang, Jung, Yeon-Gil, Li, Li, Knapp, James, & Zhang, Jing. Image-based multi-scale simulation and experimental validation of thermal conductivity of lanthanum zirconate. United States. https://doi.org/10.1016/j.ijheatmasstransfer.2016.04.067
Guo, Xingye, Hu, Bin, Wei, Changdong, Sun, Jiangang, Jung, Yeon-Gil, Li, Li, Knapp, James, and Zhang, Jing. 2016. "Image-based multi-scale simulation and experimental validation of thermal conductivity of lanthanum zirconate". United States. https://doi.org/10.1016/j.ijheatmasstransfer.2016.04.067.
@article{osti_1338838,
title = {Image-based multi-scale simulation and experimental validation of thermal conductivity of lanthanum zirconate},
author = {Guo, Xingye and Hu, Bin and Wei, Changdong and Sun, Jiangang and Jung, Yeon-Gil and Li, Li and Knapp, James and Zhang, Jing},
abstractNote = {Lanthanum zirconate (La2Zr2O7) is a promising candidate material for thermal barrier coating (TBC) applications due to its low thermal conductivity and high-temperature phase stability. In this work, a novel image-based multi-scale simulation framework combining molecular dynamics (MD) and finite element (FE) calculations is proposed to study the thermal conductivity of La2Zr2O7 coatings. Since there is no experimental data of single crystal La2Zr2O7 thermal conductivity, a reverse non-equilibrium molecular dynamics (reverse NEMD) approach is first employed to compute the temperature-dependent thermal conductivity of single crystal La2Zr2O7. The single crystal data is then passed to a FE model which takes into account of realistic thermal barrier coating microstructures. The predicted thermal conductivities from the FE model are in good agreement with experimental validations using both flash laser technique and pulsed thermal imaging-multilayer analysis. The framework proposed in this work provides a powerful tool for future design of advanced coating systems. (C) 2016 Elsevier Ltd. All rights reserved.},
doi = {10.1016/j.ijheatmasstransfer.2016.04.067},
url = {https://www.osti.gov/biblio/1338838}, journal = {International Journal of Heat and Mass Transfer},
issn = {0017-9310},
number = C,
volume = 100,
place = {United States},
year = {2016},
month = {9}
}