High-temperature corrosion mechanism of YSZ coatings subject to calcium–magnesium–aluminosilicate (CMAS) deposits: First-principles calculations

[Display omitted] •High-temperature corrosion process of CMAS/YSZ was investigated by DFT calculations.•CMAS bonded strongly with YSZ when it was in solid glass state, and diffused easily with YSZ when it was in liquid state.•The diffusion of (Ca↔Y) and (Si↔Y) induced YSZ depletion in yttrium, allow...

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Published inCorrosion science Vol. 126; pp. 286 - 294
Main Authors Zheng, Haizhong, Chen, Zheng, Li, Guifa, Shu, Xiaoyong, Peng, Ping
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier Ltd 01.09.2017
Elsevier BV
Subjects
Aluminum silicates
Calcium
Calcium aluminate
CMAS
Coatings
Corrosion
Corrosion mechanisms
Delamination mechanism
Diffusion
First-principle calculation
High temperature
Magnesium
Mathematical analysis
Phase transitions
YSZ thermal barrier coatings
Yttria-stabilized zirconia
Yttrium oxide
Zirconium dioxide
First-principle calculation
YSZ thermal barrier coatings
CMAS
Delamination mechanism
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Abstract [Display omitted] •High-temperature corrosion process of CMAS/YSZ was investigated by DFT calculations.•CMAS bonded strongly with YSZ when it was in solid glass state, and diffused easily with YSZ when it was in liquid state.•The diffusion of (Ca↔Y) and (Si↔Y) induced YSZ depletion in yttrium, allowing tetragonal to monoclinic phase transition.•The cracking and peeling of the coating is attributed to the change of YSZ volume and the thermal stress. To study the degradation mechanism of yttria-stabilized zirconia (YSZ) coatings by CMAS glass attack at high temperature, density functional theory is used to calculate the energy of CMAS/YSZ(111) system. Over 1513K, the diffusion coefficients of atoms in CMAS are larger than those in YSZ (111) and the diffusion process of (Ca↔Y) and (Si↔Y) occurs, which induced to the formation of a sandwich structure and YSZ depleting in yttrium, allowing tetragonal to monoclinic phase transition of zirconia. The cracking and peeling off of the coating is attributed to the change of YSZ volume and the thermal stress.
AbstractList To study the degradation mechanism of yttria-stabilized zirconia (YSZ) coatings by CMAS glass attack at high temperature, density functional theory is used to calculate the energy of CMAS/YSZ(111) system. Over 1513 K, the diffusion coefficients of atoms in CMAS are larger than those in YSZ (111) and the diffusion process of (Ca ? Y) and (Si ? Y) occurs, which induced to the formation of a sandwich structure and YSZ depleting in yttrium, allowing tetragonal to monoclinic phase transition of zirconia. The cracking and peeling off of the coating is attributed to the change of YSZ volume and the thermal stress.
[Display omitted] •High-temperature corrosion process of CMAS/YSZ was investigated by DFT calculations.•CMAS bonded strongly with YSZ when it was in solid glass state, and diffused easily with YSZ when it was in liquid state.•The diffusion of (Ca↔Y) and (Si↔Y) induced YSZ depletion in yttrium, allowing tetragonal to monoclinic phase transition.•The cracking and peeling of the coating is attributed to the change of YSZ volume and the thermal stress. To study the degradation mechanism of yttria-stabilized zirconia (YSZ) coatings by CMAS glass attack at high temperature, density functional theory is used to calculate the energy of CMAS/YSZ(111) system. Over 1513K, the diffusion coefficients of atoms in CMAS are larger than those in YSZ (111) and the diffusion process of (Ca↔Y) and (Si↔Y) occurs, which induced to the formation of a sandwich structure and YSZ depleting in yttrium, allowing tetragonal to monoclinic phase transition of zirconia. The cracking and peeling off of the coating is attributed to the change of YSZ volume and the thermal stress.
Author Peng, Ping
Chen, Zheng
Shu, Xiaoyong
Zheng, Haizhong
Li, Guifa
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  organization: School of Material Science and Engineering, Hunan University, Hunan 410082, China
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YSZ thermal barrier coatings
CMAS
Delamination mechanism
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  doi: 10.1016/j.ssc.2013.09.030
– volume: 101
  start-page: 74
  year: 2017
  ident: 10.1016/j.corsci.2017.07.010_bib0115
  article-title: First-principles calculations of typical anisotropic cubic and hexagonal structures and homogenized moduli estimation based on the Y-parameter: application to CaO, MgO, CH and Calcite CaCO3
  publication-title: J. Phys. Chem. Sol.
  doi: 10.1016/j.jpcs.2016.10.010
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Snippet [Display omitted] •High-temperature corrosion process of CMAS/YSZ was investigated by DFT calculations.•CMAS bonded strongly with YSZ when it was in solid...
To study the degradation mechanism of yttria-stabilized zirconia (YSZ) coatings by CMAS glass attack at high temperature, density functional theory is used to...
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SubjectTerms Aluminum silicates
Calcium
Calcium aluminate
CMAS
Coatings
Corrosion
Corrosion mechanisms
Delamination mechanism
Diffusion
First-principle calculation
High temperature
Magnesium
Mathematical analysis
Phase transitions
YSZ thermal barrier coatings
Yttria-stabilized zirconia
Yttrium oxide
Zirconium dioxide
Title High-temperature corrosion mechanism of YSZ coatings subject to calcium–magnesium–aluminosilicate (CMAS) deposits: First-principles calculations
URI https://dx.doi.org/10.1016/j.corsci.2017.07.010
https://www.proquest.com/docview/1960497326
Volume 126
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