Elastic and thermodynamic properties of high entropy carbide (HfTaZrTi)C and (HfTaZrNb)C from ab initio investigation

Jiang, Shan; Shao, Lin; Fan, Touwen; Duan, Jia‐Ming; Chen, Xiaotao; Tang, Bi‐Yu

doi:10.1016/j.ceramint.2020.03.045

Cited by 85 publications

(27 citation statements)

References 53 publications

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“…Moreover, examination of the material by X-ray diffraction before and after three cycles of photocatalytic testing (Figure 6b) confirmed that the material is chemically stable. High stability is a general feature of many metallic [47][48][49][50] and non-metallic [65][66][67][68][69][70][71][72][73][74] high-entropy materials, which results from the high entropy of mixing [43,44]. Although the hydrogen production rate on TiZrHfNbTaO 11 was low, similar to other available photocatalysts [99,100], the study introduced the HPT method as a potential pathway to produce new materials for energy-related applications such as photocatalysis [76].…”

Section: Synthesis Of High-entropy Oxides For Photocatalytic Hydrogen Productionmentioning

confidence: 90%

“…More recently, the HPT method was used to impart ultra-SPD and synthesize CoCrFeMnNi with high hardness [64]. Since the concept of HEAs has been extended to non-metallic materials such as oxides [65,66], nitrides [67,68], carbides [69,70], borides [71,72] and ceramics [73,74], there have been some attempts to use the HPT method to synthesize non-metallic HEAs Figure 1. Principles of high-pressure torsion method, which includes a disc-shaped sample and two pressure-resistant anvils, made from tool steels or WC-11 wt% Co composites, with shallow and circular flat-bottomed holes on their surfaces.…”

Section: Introductionmentioning

confidence: 99%

“…More recently, the HPT method was used to impart ultra-SPD and synthesize CoCrFeMnNi with high hardness [64]. Since the concept of HEAs has been extended to non-metallic materials such as oxides [65,66], nitrides [67,68], carbides [69,70], borides [71,72] and ceramics [73,74], there have been some attempts to use the HPT method to synthesize non-metallic HEAs such as high-entropy hydride MgTiVCrFe-H for hydrogen storage [75], high-entropy oxide TiZrHfNbTaO 11 for photocatalytic hydrogen production [76] and high-entropy oxynitride TiZrHfNbTaO 6 N 3 as a photocatalyst with large light absorbance [77]. 3…”

Section: Introductionmentioning

confidence: 99%

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High-Pressure Torsion for Synthesis of High-Entropy Alloys

Edalati

Kilmametov

et al. 2021

Metals

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High-pressure torsion (HPT) is widely used not only as a severe plastic deformation (SPD) method to produce ultrafine-grained metals but also as a mechanical alloying technique to synthesize different alloys. In recent years, there have been several attempts to synthesize functional high-entropy alloys using the HPT method. In this paper, the application of HPT to synthesize high-entropy materials including metallic alloys, hydrides, oxides and oxynitrides for enhanced mechanical and hydrogen storage properties, photocatalytic hydrogen production and high light absorbance is reviewed.

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Section: Synthesis Of High-entropy Oxides For Photocatalytic Hydrogen Productionmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 99%

“…More recently, the HPT method was used to impart ultra-SPD and synthesize CoCrFeMnNi with high hardness [64]. Since the concept of HEAs has been extended to non-metallic materials such as oxides [65,66], nitrides [67,68], carbides [69,70], borides [71,72] and ceramics [73,74], there have been some attempts to use the HPT method to synthesize non-metallic HEAs such as high-entropy hydride MgTiVCrFe-H for hydrogen storage [75], high-entropy oxide TiZrHfNbTaO 11 for photocatalytic hydrogen production [76] and high-entropy oxynitride TiZrHfNbTaO 6 N 3 as a photocatalyst with large light absorbance [77]. 3…”

Section: Introductionmentioning

confidence: 99%

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High-Pressure Torsion for Synthesis of High-Entropy Alloys

Edalati

Kilmametov

et al. 2021

Metals

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“…The concept of SQS [54,55] is to build a special periodic structure with a small number of atoms per unit cell whose correlation functions for the first few nearest-neighbor shells are as close to those of a target random alloy as possible such that the periodicity errors only exist between more distant neighbors. Using this technique, Ye et al [41] and Jiang et al [56] constructed the 2 × 2 × 2 SQS supercell of high-entropy carbide (TiZrHfNbTa)C with 64 atoms. The predicted DOS indicated that the metallic conductivity of carbides was preserved, and the presence of a pseudogap at the Fermi level suggested strong covalent bonding between metal atoms and carbon.…”

Section: Electronic Structure and Band Gap Engineeringmentioning

confidence: 99%

High-entropy ceramics: Present status, challenges, and a look forward

et al. 2021

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High-entropy ceramics (HECs) are solid solutions of inorganic compounds with one or more Wyckoff sites shared by equal or near-equal atomic ratios of multi-principal elements. Although in the infant stage, the emerging of this new family of materials has brought new opportunities for material design and property tailoring. Distinct from metals, the diversity in crystal structure and electronic structure of ceramics provides huge space for properties tuning through band structure engineering and phonon engineering. Aside from strengthening, hardening, and low thermal conductivity that have already been found in high-entropy alloys, new properties like colossal dielectric constant, super ionic conductivity, severe anisotropic thermal expansion coefficient, strong electromagnetic wave absorption, etc., have been discovered in HECs. As a response to the rapid development in this nascent field, this article gives a comprehensive review on the structure features, theoretical methods for stability and property prediction, processing routes, novel properties, and prospective applications of HECs. The challenges on processing, characterization, and property predictions are also emphasized. Finally, future directions for new material exploration, novel processing, fundamental understanding, in-depth characterization, and database assessments are given.

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“…Although no experimental data are available, the theoretical result is consistence with the results of 4.544 Å based on the role of mixture (a = P a i c i , a i is the lattice parameters of individual metal carbides, and c i is the molar fraction of individual monocarbides components). [39] Moreover, the lattice constant of (HfTaZrNb)C is greater than (HfTaZrTi)C, which can be understood from the fact that the atomic radius of Nb element is greater than that of the Ti element.…”

Section: Structural Propertiesmentioning

confidence: 99%

Mechanical behavior of high entropy carbide (HfTaZrTi)C and (HfTaZrNb)C under high pressure: Ab initio study

Jiang

Shao

Fan

et al. 2020

Int J of Quantum Chemistry

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The evolution of structural, elastic, and electronic properties of high entropy carbide (HfTaZrTi)C and (HfTaZrNb)C under high pressure have been studied within the framework of density functional theory (DFT) in conjunction with special quasirandom structures. With increasing pressure, lattice constants of high entropy carbides (HfTaZrTi)C and (HfTaZrNb)C gradually decrease, so volumes shrink, and densities gradually increase. Under high pressure up to 200 GPa, elastic stiffness coefficients for both carbides are almost linearly hardened and meet the elastic stability criteria. With increasing pressure, elastic moduli and Debye temperature of both high entropy carbides (HfTaZrTi)C and (HfTaZrNb)C increase, while theoretical Vickers hardness decreases, although Vickers hardness of (HfTaZrNb)C is always higher than (HfTaZrTi)C in the whole pressure. The ductility of (HfTaZrTi)C and (HfTaZrNb)C is improved under pressure, and brittle‐ductile transition occurs at about 50 and 60 GPa, respectively. The electronic structure demonstrates that, with increasing pressure, covalent bonds between transition metal atoms and carbon atoms are strengthened, accompanying delocalization. This effect is responsible for high values of bulk modulus and shear modulus under pressure and enhanced ductility. The ionic bonds of both high entropy carbides weaken with increasing pressure, and (HfTaZrTi)C is affected more strongly by the pressure.

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Elastic and thermodynamic properties of high entropy carbide (HfTaZrTi)C and (HfTaZrNb)C from ab initio investigation

Cited by 85 publications

References 53 publications

High-Pressure Torsion for Synthesis of High-Entropy Alloys

High-Pressure Torsion for Synthesis of High-Entropy Alloys

High-entropy ceramics: Present status, challenges, and a look forward

Mechanical behavior of high entropy carbide (HfTaZrTi)C and (HfTaZrNb)C under high pressure: Ab initio study

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