First-principles prediction, fabrication and characterization of (Hf0.2Nb0.2Ta0.2Ti0.2Zr0.2)B2 high-entropy borides

Qiao, Linjing; Liu, Yi; Gao, Yu Fei; Bi, Jianqiang; Li, Yonghan; Liu, Chen; Gao, Jian; Wang, Weili; Qian, Zhao

doi:10.1016/j.ceramint.2022.02.281

Cited by 37 publications

(6 citation statements)

References 54 publications

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“…In the case of shear moduli, only MoB 2 and CrB 2 have lower magnitudes as compared to the MCB with the lowest shear modulus. Also, Qiao et al validate our hypothesis by virtual crystal approximation method . Structural properties of (TiZrHfNbTa)B 2 , (TiZrHfNbMo)B 2 , (TiZrHfTaMo)B 2 , (TiZrNbTaMo)B 2 , and (TiHfNbTaMo)B 2 multicomponent borides have been compared with those of single principal component borides .…”

Section: Resultsmentioning

confidence: 64%

“…Also, Qiao et al validate our hypothesis by virtual crystal approximation method. 48 Structural properties of (TiZrHfNbTa)B 2 , (TiZrHfNbMo)B 2 , (TiZrHfTaMo)B 2 , (TiZrNbTaMo)B 2 , and (TiHfNbTaMo)B 2 multicomponent borides have been compared with those of single principal component borides. 49 The results have suggested that the bulk modulus of all the multicomponent borides is inferior to that of NbB 2 , TaB 2 , and MoB 2 .…”

Section: Resultsmentioning

confidence: 99%

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Electronic and Lattice Distortions Induce Elastic Softening in Refractory Multicomponent Borides

Sharma,

Balasubramanian

2023

Chem. Mater.

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Borides are extensively employed in applications demanding exceptionally high hardness, which arises from the unique and strong crystallographic arrangement of boron atoms therein. Addition of multiprincipal elements in borides is expected to enhance their structural properties due to lattice distortion and high configurational entropy. In contrast, we unravel a phenomenon of elastic softening in refractory multicomponent borides from first-principle predictions, which concur with experimentally determined metrics in their single-phase multiprincipal element counterparts. The reductions in the bulk and Young's modulus of these compounds are attributed to the lengthening and distortion of the boron−boron bonds and angles, but more critically to the perturbation in the charge densities arising from the different cations and the consequential increase in statistical weights of the d 5 configuration states of the transition metals present in the boride..

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Section: Resultsmentioning

confidence: 64%

Section: Resultsmentioning

confidence: 99%

Electronic and Lattice Distortions Induce Elastic Softening in Refractory Multicomponent Borides

Sharma,

Balasubramanian

2023

Chem. Mater.

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“…Using the VCA method, the atomic sites in the disordered crystal can be described in terms of a hybrid atom (two or more element types) whose potentials were mixed in accordance with the composition ratio of the atomic replacement. The mixing atom description has been applied successfully to study disorder, for example, in the mixed perovskites, complex carbides, and various alloys. − Compared with other approaches for dealing with disorder in first-principles calculations by using large ordered supercells followed by configurational averaging, VCA can be used to treat arbitrary and particularly low concentrations of rare earth elements contained in high-entropy materials. , …”

Section: Methodsmentioning

confidence: 99%

“…38−40 Compared with other approaches for dealing with disorder in first-principles calculations by using large ordered supercells followed by configurational averaging, VCA can be used to treat arbitrary and particularly low concentrations of rare earth elements contained in high-entropy materials. 41,42 3. RESULTS AND DISCUSSION 3.1.…”

Section: Characterizationmentioning

confidence: 99%

Experimentally and Theoretically Revealing the Co-Doping Effects of Ce–Sr in Gd₂Zr₂O₇

Shu

Wen

et al. 2022

Langmuir

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To safely dispose radioactive waste (including, e.g., thorium and radiostrontium), Ce4+ and Sr2+ were chosen as simulated surrogates of α and β waste and were introduced into the Gd3+ site in Gd2Zr2O7 to maintain the average cationic radius and to compensate for charge. A series of Gd2–x Sr x/2Ce x/2Zr2O7 (0.00 ≤ x ≤ 0.25) compounds were examined by experimental and theoretical calculations to investigate the co-doping effects of α and β waste in a Gd2Zr2O7-based matrix. The effects of Ce4+ and Sr2+ content on the phase, unit cell parameters, active modes, mechanical property, and microstructure were studied systematically. Moreover, the limit of incorporation of Ce4+ and Sr2+ in Gd2Zr2O7 pyrochlore and the lattice parameters were also calculated through virtual crystal approximation theory, and the results were found to well agree with experimental results.

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“…The primary fracture mode changed from the trans-granular cleavage to intergranular cracking. High-entropy diborides have reported mean values of 4-point flexural strength of 339-528 MPa, and fracture toughness of 3.6-4.7 MPa m 1/2 at room temperature [64][65][66][67].…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Will high-entropy carbides and borides be enabling materials for extreme environments?

Wang

Monteverde²,

Cui³

2023

Int. J. Extrem. Manuf.

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The concept of multi-principal component has created promising opportunities for the development of novel high-entropy ceramics (HEC) for extreme environments encountered in advanced turbine engines, nuclear reactors, and hypersonic vehicles, as it expands the compositional space of ceramic materials with tailored properties within a single-phase solution. Some unique physical properties of HECs, such as higher hardness, high-temperature strength, lower thermal conductivity, and improved irradiation resistance than the constitute ceramics, have been observed. The promising properties of HECs are attributed to the compositional complexity, atomic-level disorder, lattice distortion, and other fundamental processes related to defect formation and phonon scattering. This manuscript serves as a critical review of the recent progress in high-entropy carbides and borides, focusing on synthesis and evaluations of their performance in extreme high-temperature, irradiation, and gaseous environments.

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First-principles prediction, fabrication and characterization of (Hf0.2Nb0.2Ta0.2Ti0.2Zr0.2)B2 high-entropy borides

Cited by 37 publications

References 54 publications

Electronic and Lattice Distortions Induce Elastic Softening in Refractory Multicomponent Borides

Electronic and Lattice Distortions Induce Elastic Softening in Refractory Multicomponent Borides

Experimentally and Theoretically Revealing the Co-Doping Effects of Ce–Sr in Gd₂Zr₂O₇

Will high-entropy carbides and borides be enabling materials for extreme environments?

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First-principles prediction, fabrication and characterization of (Hf0.2Nb0.2Ta0.2Ti0.2Zr0.2)B2 high-entropy borides

Cited by 37 publications

References 54 publications

Electronic and Lattice Distortions Induce Elastic Softening in Refractory Multicomponent Borides

Electronic and Lattice Distortions Induce Elastic Softening in Refractory Multicomponent Borides

Experimentally and Theoretically Revealing the Co-Doping Effects of Ce–Sr in Gd2Zr2O7

Will high-entropy carbides and borides be enabling materials for extreme environments?

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Experimentally and Theoretically Revealing the Co-Doping Effects of Ce–Sr in Gd₂Zr₂O₇