Frist-principles prediction of elastic, electronic, and thermodynamic properties of high entropy carbide ceramic (TiZrNbTa)C

Xiong, Kai; Wang, Baowen; Sun, Zhiqin; Li, Wei; Jin, Chengchen; Zhang, Shunmeng; Xu, Shuang; Guo, Lei; Mao, Yong

doi:10.1007/s12598-021-01834-w

Cited by 35 publications

(2 citation statements)

References 58 publications

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“…It reveals that the value of lattice parameter sluggishly increases from 4.472 to 4.476 Å as the SiC P content ranging from 0 to 30 vol.%, while sharply improved to 4.518 Å in HECC‐50. It is reliable to deduce that this variation is closely related to the change of chemical composition and existence of residual stress in (NbTaZrW)C matrix 14,19,20 . In other words, it can be deduced that the former issue mainly corresponds to the reducing oxygen content of (NbTaZrW)C matrix due to the reaction between SiC P and (NbTaZrW)C, whereas the latter issue mainly originates from the coefficient of thermal expansion (CTE) mismatch between matrix and SiC P .…”

Section: Resultsmentioning

confidence: 99%

Simultaneous hardening and toughening of a high‐entropy (NbTaZrW)C ceramic carbide using SiC particle

et al. 2023

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Section: Resultsmentioning

confidence: 99%

Simultaneous hardening and toughening of a high‐entropy (NbTaZrW)C ceramic carbide using SiC particle

et al. 2023

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“…Subramanian M A [ 27 ] pointed out that doping of Yb atoms reduce the average cation radius ratio r(A 3+ )/r(B 4+ ) and change the crystal structure of Gd 2 Zr 2 O 7 from pyrochlore to disorders in the structures. For the cubic phase, there are three independent elastic constants, C 11 , C 12 , and C 44 [ 28 ]. The calculated elastic constants are all positive, satisfying the generalized elastic stability criterion, namely, C 11 + 2C 12 > 0; C 44 > 0; C 11 − C 12 > 0, indicating that all studied structures are mechanically stable [ 29 ].…”

Section: Resultsmentioning

confidence: 99%

Calculation of Thermal Expansion Coefficient of Rare Earth Zirconate System at High Temperature by First Principles

et al. 2022

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Compounds of rare earth zirconates with pyrochlore structure are candidates for the application of thermal barrier coatings of next generation. In order to modify the mechanic properties and maintain the low thermal conductivity, other trivalent rare-earth element substitution is commonly used. Presently, investigation on the evaluation of the property of thermal expansion is attracting more attention. In this paper, a feature parameter of thermal expansion coefficient at high temperature (α∞) was proposed by combining Grüneisen’s equation and the Debye heat capacity model. Using α∞ model, the thermal expansion property of different compounds can be easily figured out by first principles. Firstly, α∞ of ZrO2, HfO2, were calculated, and results are in good agreement with the experimental data from the literature. Moreover, α∞ of La2Zr2O7, Pr2Zr2O7, Gd2Zr2O7, and Dy2Zr2O7 were calculated, and results demonstrated that the model of α∞ is a useful tool to predict the thermal expansion coefficient at high temperature. Finally, Gd2Zr2O7 with 4 different Yb dopant concentrations (Gd1-xYbx)2Zr2O7 (x = 0, 0.125, 0.3125, 0.5) were calculated. Comparing with the experimental data from the literature, the calculation results showed the same tendency with the increasing of Yb concentration.

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MXene‐based Materials for Water Splitting: Synthesis and Modification

Dong

et al. 2023

Chemistry An Asian Journal

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With abundant metal site and tunable electronic structure, MXene is considered as a promising electrocatalyst for the conversion of energy molecules. In this review, the latest research progress on inexpensive MXene-based catalysts for water electrolysis is summarized. Typical preparation and modification methods and their advantages and disadvantages are briefly discussed, with a focus on the regulation and design of the surface interface electronic states, which improve the electrocatalytic performance of MXene-based materials. The main strategies for the electronic state modification include end-group modification, heteroatom doping, and heterostructure construction. Some limitations of MXene-based materials, which should be considered in the rational design of advanced MXene-based electrocatalyst, are also discussed. Finally, prospects for the rational design of Mxene-based electrocatalysts is proposed.

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Frist-principles prediction of elastic, electronic, and thermodynamic properties of high entropy carbide ceramic (TiZrNbTa)C

Cited by 35 publications

References 58 publications

Simultaneous hardening and toughening of a high‐entropy (NbTaZrW)C ceramic carbide using SiC particle

Simultaneous hardening and toughening of a high‐entropy (NbTaZrW)C ceramic carbide using SiC particle

Calculation of Thermal Expansion Coefficient of Rare Earth Zirconate System at High Temperature by First Principles

MXene‐based Materials for Water Splitting: Synthesis and Modification

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