Lattice distortion and the influence on mechanical and thermodynamic properties of high entropy (HfZrTaNbTi)X (X=C, N, NC) by Ab initio investigation

Ding, Ning; Jiang, Huang-Hui; Xu, Chao-Ren; Shao, Lin; Tang, Bi‐Yu

doi:10.1016/j.ceramint.2022.08.137

Cited by 23 publications

(3 citation statements)

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“…Leveraging these refined parameters, we proceeded to compute the mechanical attributes. Beyond that, the formation enthalpy (ΔHf) related to ground state elements was gleaned to gauge structural stability [13]. As delineated in Table 1, both (NbMoTaW)Si2 and its binary metal disilicide components are thermodynamically poised for stability, evidenced by their negative formation energies.…”

Section: Structure Stabilitymentioning

confidence: 99%

The mechanical properties of (NbMoTaW)Si₂ from a first-principles calculations

Jiang,

Shao,

et al. 2024

J. Phys.: Conf. Ser.

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The realm of ceramic materials has seen a surge in interest directed towards high entropy disilicides due to their exceptional properties. Using the methodologies of density functional theory (DFT) and the special quasi-random structure (SQS), we have delved into the examination of structural stability and the inherent elastic properties of (NbMoTaW)Si2. The available experimental data and the optimized lattice parameters coincide very well. The thermodynamic stability observed in all high entropy ceramics, specifically (NbMoTaW)Si2 disilicides, can be attributed to their negative formation enthalpies. The present results of elastic parameters show that the strength/hardness of (NbMoTaW)Si2 are larger due to the higher bulk and shear moduli. The Vickers hardness of (NbMoTaW)Si2 is higher than the average value of component binary metal silicide, indicating solid solution strengthening effect. The mechanical anisotropy of the (NbMoTaW)Si2 reveals the significant difference in various directions on different crystalline planes. Conducting theoretical research holds significance in facilitating the synthesis of enhanced high entropy disilicides ceramics. Furthermore, such studies are crucial in advancing the evolution and practical utilization of high entropy materials.

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Section: Structure Stabilitymentioning

confidence: 99%

The mechanical properties of (NbMoTaW)Si₂ from a first-principles calculations

Jiang,

Shao,

et al. 2024

J. Phys.: Conf. Ser.

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“…Concerning the solid heat conduction, the abundant interface and nanosized pores restrain the solid heat conduction by the phonon scattering [8,67]. On the atomic scale, the severe lattice distortion of the high-entropy carbide increases the resistance of dislocation motion, making it difficult to carry out the slip, thus increasing the strength and hardness of high-entropy ceramics [70,72], leading to the enhanced stiffness and strength of the porous ceramics. The severe mass fluctuations and lattice distortion of the high-entropy ceramics promote phonon scattering and decrease the thermal conductivity [66].…”

Section: J U S T a C C E P T E Dmentioning

confidence: 99%

Hierarchical porous (Ta _0.2Nb _0.2Ti _0.2Zr _0.2Hf _0.2)C high-entropy ceramics prepared by a self-foaming method for thermal insulation

Li,

Gao,

Ouyang

et al. 2024

Journal of Advanced Ceramics

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“…In most publications, the displacement of the constituent atoms away from their ideal locations has been defined as lattice distortions. It has been confirmed that lattice distortion will change the microstructure of the crystal to a certain extent, thus significantly affecting the characteristic properties of the materials [37,38]. To enhance the lattice distortion, the influence of the ion size and mass was considered in the design and synthesis of HE-RE 2 Sn 2 O 7 .…”

Section: Lattice Distortion Analysismentioning

confidence: 99%

High-entropy rare earth stannate ceramics: Acid corrosion resistant radiative cooling materials with high atmospheric transparency window emissivity and high near-infrared solar reflectivity

Chen,

He,

Pan

et al. 2024

Journal of Advanced Ceramics

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In response to the development of the concepts of "carbon neutrality" and "carbon peak", it is critical to developing materials with high near-infrared (NIR) solar reflectivity and high emissivity in the atmospheric transparency window (ATW; 8-13 μm) to advance zero energy consumption radiative cooling technology. To regulate emission and reflection properties, a series of high-entropy rare earth stannate ceramics (HE-RE 2 Sn 2 O 7 : (Y 0.2 La 0.2 Nd 0.2 Eu 0.2 Gd 0.2 ) 2 Sn 2 O 7 , (Y 0.2 La 0.2 Sm 0.2 Eu 0.2 Lu 0.2 ) 2 Sn 2 O 7 , and (Y 0.2 La 0.2 Gd 0.2 Yb 0.2 Lu 0.2 ) 2 Sn 2 O 7 ) with severe lattice distortion were prepared using a solid phase reaction followed by a pressureless sintering method for the first time. Lattice distortion is accomplished by introducing rare earth elements with different cation radii and mass. The as-synthesized HE-RE 2 Sn 2 O 7 ceramics possess high ATW emissivity (91.38%-95.41%), high NIR solar reflectivity (92.74%-97.62%), low thermal conductivity (1.080-1.619 W•m −1 •K −1 ), and excellent chemical stability. On the one hand, the lattice distortion intensifies the asymmetry of the structural unit to cause a notable alteration in the electric dipole moment, ultimately enlarging the ATW emissivity. On the other hand, by selecting difficult excitation elements, HE-RE 2 Sn 2 O 7 , which has a wide band gap (E g ), exhibits high NIR solar reflectivity. Hence, the multi-component design can effectively enhance radiative cooling ability of HE-RE 2 Sn 2 O 7 and provide a novel strategy for developing radiative cooling materials.Keywords: radiative cooling materials; high-entropy ceramics (HECs); rare earth stannate (RE 2 Sn 2 O 7 ); high atmospheric transparency window emissivity; high near-infrared (NIR) solar reflectivity

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Lattice distortion and the influence on mechanical and thermodynamic properties of high entropy (HfZrTaNbTi)X (X=C, N, NC) by Ab initio investigation

Cited by 23 publications

References 50 publications

The mechanical properties of (NbMoTaW)Si₂ from a first-principles calculations

The mechanical properties of (NbMoTaW)Si₂ from a first-principles calculations

Hierarchical porous (Ta _0.2Nb _0.2Ti _0.2Zr _0.2Hf _0.2)C high-entropy ceramics prepared by a self-foaming method for thermal insulation

High-entropy rare earth stannate ceramics: Acid corrosion resistant radiative cooling materials with high atmospheric transparency window emissivity and high near-infrared solar reflectivity

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Lattice distortion and the influence on mechanical and thermodynamic properties of high entropy (HfZrTaNbTi)X (X=C, N, NC) by Ab initio investigation

Cited by 23 publications

References 50 publications

The mechanical properties of (NbMoTaW)Si2 from a first-principles calculations

The mechanical properties of (NbMoTaW)Si2 from a first-principles calculations

Hierarchical porous (Ta 0.2Nb 0.2Ti 0.2Zr 0.2Hf 0.2)C high-entropy ceramics prepared by a self-foaming method for thermal insulation

High-entropy rare earth stannate ceramics: Acid corrosion resistant radiative cooling materials with high atmospheric transparency window emissivity and high near-infrared solar reflectivity

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Product

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The mechanical properties of (NbMoTaW)Si₂ from a first-principles calculations

The mechanical properties of (NbMoTaW)Si₂ from a first-principles calculations

Hierarchical porous (Ta _0.2Nb _0.2Ti _0.2Zr _0.2Hf _0.2)C high-entropy ceramics prepared by a self-foaming method for thermal insulation