Structural and thermal-mechanical properties of Ln3Ta5O15 (Ln = Ce, Pr, Nd, Sm, Eu, Gd, Tb) for thermal barrier coatings

Huang, Bei; Wang, Zhu; Sun, Lizhong; Ma, Zengsheng

doi:10.1016/j.commatsci.2022.111938

Cited by 7 publications

(1 citation statement)

References 91 publications

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“…Additionally, our findings indicate that Mo 4 Y 2 Al 3 B 6 exhibits a greater bulk modulus, suggesting it offers the highest resistance to compression (refer to table 2). This correlation is supported by the notably elevated values of both C 11 and C 44 for Mo 4 Y 2 Al 3 B 6 [54,55]. Young's modulus is a well-known indicator of a material's stiffness [56].…”

Section: Mechanical Propertiesmentioning

confidence: 73%

DFT insights into i-MAB phase, Mo₄Y₂Al₃B₆: a potential thermal barrier coating and solar heat reducing material

Islam,

Rana,

Das

et al. 2024

Phys. Scr.

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We have investigated the physical properties of the i-MAB: Mo4Y2Al3B6 phase via the density functional theory (DFT) approach. The optical properties, thermal properties, and Vickers hardness of the compound Mo4Y2Al3B6 have been studied theoretically for the first time. The correctness of the fine-tuned structural parameters is confirmed by their close match with experimental results. The compound's metallic nature is established by an analysis of its electronic band structure, which is demonstrated by the overlap of the valence and conduction bands at the Fermi level. The mechanical and dynamic stability of the compound is supported by the single crystal elastic constants and computed phonon dispersion curve. The brittleness and machinability index has been studied to predict its usefulness in any form/shape. The compound's ability to be exfoliated into 2D nanosheets has been proven by the f-index value. The obtained Vickers hardness value indicate the materials' softness and ease of machining, aligning with the experimental findings. The thermodynamic properties are evaluated through phonon dispersion curves, including Debye temperature, free energy, enthalpy, entropy, and specific heat capacity. The potential of Mo4Y2Al3B6 as a thermal barrier coating (TBC) material is demonstrated by its low minimum thermal conductivity (Kmin), low volume expansion coefficient and high melting temperature (Tm). Key optical parameters, including dielectric functions, refractive index, photoconductivity, reflectivity, absorption coefficient, and loss function, have been computed and analyzed. The reflectivity spectrum suggests that the titled compound acts as a promising coating material for mitigating solar heating.

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Section: Mechanical Propertiesmentioning

confidence: 73%

DFT insights into i-MAB phase, Mo₄Y₂Al₃B₆: a potential thermal barrier coating and solar heat reducing material

Islam,

Rana,

Das

et al. 2024

Phys. Scr.

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Deciphering the structural evolutions and electronic features of Nd3+:K2YF5 nanocrystals

Xiao,

Ju,

Zhao

2024

Computational Materials Science

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Advances in thermal barrier coatings modeling, simulation, and analysis: A review

Ashofteh,

Rajabzadeh

2024

Journal of the European Ceramic Society

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Structural and thermal-mechanical properties of Ln3Ta5O15 (Ln = Ce, Pr, Nd, Sm, Eu, Gd, Tb) for thermal barrier coatings

Cited by 7 publications

References 91 publications

DFT insights into i-MAB phase, Mo₄Y₂Al₃B₆: a potential thermal barrier coating and solar heat reducing material

DFT insights into i-MAB phase, Mo₄Y₂Al₃B₆: a potential thermal barrier coating and solar heat reducing material

Deciphering the structural evolutions and electronic features of Nd3+:K2YF5 nanocrystals

Advances in thermal barrier coatings modeling, simulation, and analysis: A review

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Structural and thermal-mechanical properties of Ln3Ta5O15 (Ln = Ce, Pr, Nd, Sm, Eu, Gd, Tb) for thermal barrier coatings

Cited by 7 publications

References 91 publications

DFT insights into i-MAB phase, Mo4Y2Al3B6: a potential thermal barrier coating and solar heat reducing material

DFT insights into i-MAB phase, Mo4Y2Al3B6: a potential thermal barrier coating and solar heat reducing material

Deciphering the structural evolutions and electronic features of Nd3+:K2YF5 nanocrystals

Advances in thermal barrier coatings modeling, simulation, and analysis: A review

Contact Info

Product

Resources

About

DFT insights into i-MAB phase, Mo₄Y₂Al₃B₆: a potential thermal barrier coating and solar heat reducing material

DFT insights into i-MAB phase, Mo₄Y₂Al₃B₆: a potential thermal barrier coating and solar heat reducing material