Phase evolution and thermal stability of novel high-entropy (Mo0.2Nb0.2Ta0.2V0.2W0.2)Si2 ceramics

Ye, Songbo; Zhu, Jinpeng; Wang, Hailong; Li, Mingliang; Huang, Zhihao; He, Jilin

doi:10.1016/j.jeurceramsoc.2022.06.067

Cited by 22 publications

(2 citation statements)

References 47 publications

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“…Owing to phase-modified properties of thorium-based ceramics, the materials are also attaining much interest in thermal energy storage applications. The energy storage process is based on the principle of single-phase cooling and heating, two phase melting and solidification, etc The transition metal silicides with higher thermal performance, withstanding conditions of high pressure/temperature, and having enhanced thermophysical properties hold much potential in the advanced aerospace technology [57][58][59][60][61][62]. It has been recognized that thorium-based materials for nuclear fuels have considerable advantage over uranium-based nuclear fuel [57,[63][64][65][66][67][68].…”

Section: Thermoelectric Efficiencymentioning

confidence: 99%

Low-temperature enhanced figure of merit of ThSi_xP_1-x and prospects for thermoelectric energy performance

et al. 2023

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Rare earth metals and actinides-based materials gained immense attention of scientists and technologists owing to their fascinating fundamental and applied prospects. These are large density, neutron abundance, enhanced melting temperature and thermal stability which enhance their thermal performance. Herein, we report on the low temperature-enhanced thermoelectric performance of ThP through silicon substitution via ThSixP1-x (x = 0, 0.25, 0.5, 0.75, 1). For the density functional theory-based quantum computation analysis on the Si substitution-assisted properties of ThP, we utilize all-electron full-potential with linearized augmented plane wave. For the theoretical characterization of the compounds for the desired properties, we treat the exchange-correlation density functional within TB-mBJ approximation. The computed thermoelectric properties via Boltzmann theory as implemented in BoltzTrap computer code are Seebeck coefficient (S), electrical (σ) and thermal conductivity (k), power factor (PF) (S^2 σ), and figure of merit (ZT). The substitution of Si into ThP renders a considerable enhancement of thermoelectric and transport performance of the ThSixP1-x samples with enhanced σ, PF, and ZT of orders 3.0 × 1020 (Ω.s.cm)^(-1), 2.5 × 1012 Wm-1K-2s-1 and 1.6 at 50 K, respectively. To our knowledge, this is the highest low-temperature thermal efficiency achieved for the metallic thorium silicides. As such, the reported results hold great promise for fundamental prospects and technological interest such as thermoelectricity and fertile materials as nuclear fuel for clean nuclear energy technology.

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Section: Thermoelectric Efficiencymentioning

confidence: 99%

Low-temperature enhanced figure of merit of ThSi_xP_1-x and prospects for thermoelectric energy performance

et al. 2023

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“…While silicides are commonly used in microelectronics and high-temperature structural materials, high-entropy metal disilicides (HEMSi 2 's) have the potential to improve the mechanical properties, thermal stability, and oxidation resistance of single-metal disilicides, and have therefore attracted significant attention in recent years [13][14][15][16][17][18][19][20][21][22]. Several highentropy disilicides have been successfully synthesized, and hexagonal structures have been confirmed for each of the highentropy disilicides.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of thermodynamic stability and mechanical properties of fifteen high-entropy quaternary metal disilicides

Zhang,

Liu,

Liu

et al. 2023

J. Phys.: Condens. Matter

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By combining first-principles density-functional calculations and thermodynamics, we investigated the thermodynamic stability and mechanical properties of 15 quaternary high-entropy metal disilicides composed of silicon and four of the six refractory transition metals Ti, Zr, Hf, V, Nb, and Ta. We constructed a three-dimensional diagram specified by two thermodynamic parameters (the mixing enthalpy and the ratio of the entropy term in the Gibbs free energy to enthalpy) and a structural parameter (the lattice size difference). The obtained diagram allows us to predict that, except for TiZrHfVSi8, the formation of all other fourteen single-phase metal disilicides is thermodynamically favorable. Our calculations show that, for the formation of each of the 14 metal disilicides, the driving force suppresses the resistance at temperatures well below the melting point, suggesting that it is feasible to synthesize these high-entropy materials. One of these (TiHfNbTaSi8) has already been experimentally realized. Furthermore, the values of the mechanical parameters and melting points of the predicted fourteen quaternary high-entropy metal disilicides are all greater than the corresponding average values of the four single-metal disilicides.

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Density-functional Quantum Analysis of Thermodynamic Properties of ThSixP1-x Alloys for Interface Thermal Performance and Energy Applications

Bashir,

Irfan,

Azam

et al. 2023

Silicon

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Phase evolution and thermal stability of novel high-entropy (Mo0.2Nb0.2Ta0.2V0.2W0.2)Si2 ceramics

Cited by 22 publications

References 47 publications

Low-temperature enhanced figure of merit of ThSi_xP_1-x and prospects for thermoelectric energy performance

Low-temperature enhanced figure of merit of ThSi_xP_1-x and prospects for thermoelectric energy performance

First-principles study of thermodynamic stability and mechanical properties of fifteen high-entropy quaternary metal disilicides

Density-functional Quantum Analysis of Thermodynamic Properties of ThSixP1-x Alloys for Interface Thermal Performance and Energy Applications

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Phase evolution and thermal stability of novel high-entropy (Mo0.2Nb0.2Ta0.2V0.2W0.2)Si2 ceramics

Cited by 22 publications

References 47 publications

Low-temperature enhanced figure of merit of ThSixP1-x and prospects for thermoelectric energy performance

Low-temperature enhanced figure of merit of ThSixP1-x and prospects for thermoelectric energy performance

First-principles study of thermodynamic stability and mechanical properties of fifteen high-entropy quaternary metal disilicides

Density-functional Quantum Analysis of Thermodynamic Properties of ThSixP1-x Alloys for Interface Thermal Performance and Energy Applications

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Resources

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Low-temperature enhanced figure of merit of ThSi_xP_1-x and prospects for thermoelectric energy performance

Low-temperature enhanced figure of merit of ThSi_xP_1-x and prospects for thermoelectric energy performance