Tailoring the anisotropic mechanical properties of hexagonal M7X3 (M=Fe, Cr, W, Mo; X=C, B) by multialloying

Chong, Xiaoyu; Hu, Mingyu; Wu, Peng; Shan, Quan; Jiang, Yidong; Li, Zu Lai; Feng, Jing

doi:10.1016/j.actamat.2019.03.015

Cited by 85 publications

(35 citation statements)

References 37 publications

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“…Notably, the positive Mulliken population represents the bonding states between two atoms, while the negative values mean the anti‐bonding states. The higher the population values, the stronger the covalent character of the bond . As shown in Figure , the bonding characteristics in YTaO 4 compounds are composed of Ta–O and Y–O bonds, and the Ta‐O bonding strength is dominant.…”

Section: Resultsmentioning

confidence: 99%

“…The higher the population values, the stronger the covalent character of the bond. 39 As shown in Figure 5 The application of YTaO 4 ceramic as the structural materials maybe present a mechanical anisotropy caused by preparation technology. Thus, the investigation of anisotropy on mechanical properties in polymorphous YTaO 4 ceramics would provide some theoretical guidance for its future application.…”

Section: Resultsmentioning

confidence: 99%

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Theoretical and experimental investigations of mechanical properties for polymorphous YTaO₄ceramics

Zhou

et al. 2019

J Am Ceram Soc

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In this work, the dense bulk polymorphous YTaO4 ceramics with M or M' phase are synthesized by spark plasma sintering method accompanying with different tempering procedures. Combined with the nano‐indentation and theoretical calculation, their mechanical properties are systematically investigated. The identification of crystal structure reveals that the YTaO4 crystallizes into M phase (space group: I2/a) with higher tempering temperature, otherwise it crystallizes into M' phase (space group: P2/a). The results of mechanical properties indicate M‐phase YTaO4 possesses larger Young's modulus and hardness than that of M' phase. It is stemmed from the chemical bonding strength of M phase is stronger than that of M' phase, and the stronger bonding strength of M phase also results in its elastic resilience is superior to M' phase. Besides, on account of the low symmetry of monoclinic crystal system, the Young's modulus of polymorphous YTaO4 ceramics exhibit strong anisotropy.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Theoretical and experimental investigations of mechanical properties for polymorphous YTaO₄ceramics

Zhou

et al. 2019

J Am Ceram Soc

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“…The calculated phonon dispersion curves of the calcium carbonate hydrates along the high symmetry direction in the BZ are shown in Figure . The calculated phonon spectra of CaCO 3 · x H 2 O ( x = 1/2, 1 and 6) show no soft modes at any high‐symmetry dispersion, suggesting that these calcium carbonate hydrates are dynamically stable, which proves the experimental point that calcium carbonate which contains water is dynamically stable. These stable calcium carbonate hydrates contain 1/2, 1, and 6 H 2 O.…”

Section: Resultsmentioning

confidence: 77%

Investigation on the stability, electronic, optical, and mechanical properties of novel calcium carbonate hydrates via first‐principles calculations

Zhou

Liu

et al. 2020

Int J of Quantum Chemistry

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Calcium carbonate (CaCO3) is an inorganic compound which is widely used in industry, chemistry, construction, ocean acidification, and biomineralization due to its rich constituent on earth and excellent performance, in which calcium carbonate hydrates are important systems. In Zou et al's work (Science, 2019, 363, 396‐400), they found a novel calcium carbonate hemihydrate phase, but the structural stability, optical, and mechanical properties have not been studied. In this work, the stability, electronic, optical, and mechanical properties of novel calcium carbonate hydrates were investigated by using the first‐principles calculations using density functional theory. CaCO3·xH2O (x = 1/2, 1 and 6) are determined dynamically stable phases by phonon spectrum, but the Gibbs energy of reaction of CaCO3·1/2H2O is higher than other calcium carbonate hydrates. That is why CaCO3·1/2H2O is hard to synthesize in the experiments. In addition, the optical and mechanical properties of CaCO3·xH2O (x = 1/2, 1 and 6) are expounded in detail. It shows that the CaCO3·1/2H2O has the largest bulk modulus, shear modulus, and Young's modulus with the values 60.51 GPa, 36.56 GPa, and 91.28 GPa. This work will provide guidance for experiments and its applications, such as biomineralization, geology, and industrial processes.

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“…Besides FCC structure, various crystalline materials are anisotropic. For example, various carbides hexagonal M 7 C 3 (M = Fe, Cr, W, Mo) exhibited anisotropy and difference in chemical bonding along different crystallographic orientation determined the anisotropy and their elastic anisotropy could be further tailored by the different atomic arrangement controlled by multialloying [10]. Despite different mechanisms, some liquid crystals can be defined as the anisotropic fluids whose form is between the isotropic liquid and the anisotropic crystalline phase [11].…”

Section: Basics Of Anisotropymentioning

confidence: 99%

Anisotropic Mechanical Properties of 2-D Materials

Li¹

2021

Plastic Deformation in Materials [Working Title]

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While prior reviews and research articles focused on the various synthetic routes and microstructural controls of 2D nanomaterials as well as their functional applications, this chapter discloses the anisotropic behaviors of 2D materials and puts emphasis on the mechanical anisotropy of three distinct 2D materials, namely graphene, MoS2 and Al alloy coating, representative of carbon, inorganic and metallic 2D crystalline materials. Except for the relatively low interlayer cohesive stress, the in-plane anisotropy of the former two materials classes is subjected primarily to the hexagonal structure of the unit cells of the graphene and MoS2. The anisotropy of metallic thin films with high-density grain boundaries with preferential directionality, rendered by the non-equilibrium synthetic methods, results from both the conventional Taylor factor and the directionality of the grain boundaries. Despite 2D materials’ wide spectrum of applications, such as electronics, energy devices, sensors, coating etc., the mechanical anisotropy could be critical for certain mechanical applications, such as friction, and provide instructions on the durability, reliability and property optimization in the various applications of different 2D materials.

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Tailoring the anisotropic mechanical properties of hexagonal M7X3 (M=Fe, Cr, W, Mo; X=C, B) by multialloying

Cited by 85 publications

References 37 publications

Theoretical and experimental investigations of mechanical properties for polymorphous YTaO₄ceramics

Theoretical and experimental investigations of mechanical properties for polymorphous YTaO₄ceramics

Investigation on the stability, electronic, optical, and mechanical properties of novel calcium carbonate hydrates via first‐principles calculations

Anisotropic Mechanical Properties of 2-D Materials

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Tailoring the anisotropic mechanical properties of hexagonal M7X3 (M=Fe, Cr, W, Mo; X=C, B) by multialloying

Cited by 85 publications

References 37 publications

Theoretical and experimental investigations of mechanical properties for polymorphous YTaO4ceramics

Theoretical and experimental investigations of mechanical properties for polymorphous YTaO4ceramics

Investigation on the stability, electronic, optical, and mechanical properties of novel calcium carbonate hydrates via first‐principles calculations

Anisotropic Mechanical Properties of 2-D Materials

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Product

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Theoretical and experimental investigations of mechanical properties for polymorphous YTaO₄ceramics

Theoretical and experimental investigations of mechanical properties for polymorphous YTaO₄ceramics