First-Principles Calculation of Elastic Properties of TiB&lt;sub&gt;2&lt;/sub&gt; and ZrB&lt;sub&gt;2&lt;/sub&gt;

Wang, H.Y.; Xue, F.; Zhao, Nai Hui; Li, De Jun

doi:10.4028/www.scientific.net/amr.150-151.40

Cited by 7 publications

(3 citation statements)

References 11 publications

(10 reference statements)

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“…While ZrB 2 -based ceramics are rather brittle, as is typical for most engineering ceramics, the prevalent covalent bonding in hexagonal ZrB 2 makes it very stiff with Young's modulus of pure ZrB 2 reported to be around ~500 GPa, shear modulus to be ~232 GPa, and bulk modulus of 240 GPa [8,9]. Such stiff and hard materials have low Poisson's ratio and ZrB 2 has also very low Poisson's ratio of 0.14 at room temperature [10]. At high temperature, the ZrB 2 ceramics soften and elastic moduli are decreased in comparison with their respective room temperature values.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, the uncertainties in the Poisson's ratio of pure ZrB 2 and pure SiC as well as of for ZrB 2 [9,10,14,17,18,35] and 0.188±0.031 for α-SiC [17, 25-27, 29, 31, 33, 34]. For the case of SiC, the relative standard deviation of Poisson's ratio is equal to 16% because of the significant differences in reported values of Young's and shear moduli.…”

Section: Introductionmentioning

confidence: 99%

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Temperature dependence of elastic properties of ZrB2–SiC composites

Lugovy

Slyunyayev

Orlovskaya

et al. 2016

Ceramics International

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Elastic properties (Young's modulus, shear modulus, bulk modulus and Poisson's ratio) of ZrB 2 , SiC ceramics and ZrB 2-SiC ultra high temperature ceramic composites were measured by impulse excitation technique in the RT-1173 K temperature range. Two compositions of ZrB 2 with 17 vol% and 32 vol% of SiC strengthening phase were hot pressed to almost full density, followed by machining before the measurements took place. The temperature dependences of elastic properties have shown the expected softening behavior, where only small 4% and 5% linear reduction in Young's and shear moduli were detected, respectively, for ZrB 2-17 vol% SiC and ZrB 2-32 vol% SiC ceramic composites. The reported decrease in elastic moduli brings the respective linear increase of Poisson's ratio up to ~9% in the temperature of interest. Such high temperature behavior corresponds well to the upper and lower bounds of elastic moduli of two ZrB 2-SiC ceramic composites calculated by Voigt and Reuss estimations using properties of pure ZrB 2 and pure SiC ceramics, as published in the literature.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Temperature dependence of elastic properties of ZrB2–SiC composites

Lugovy

Slyunyayev

Orlovskaya

et al. 2016

Ceramics International

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“…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 . Kavak et al predict the hardness of (HfTiWZr) 1 B 2 from first-principle calculations to be 30.99 GPa, which is less than the theoretical/experimental (36/35.5 GPa) hardness value of TiB 2 . , In the same vein, molecular dynamics simulations of (Ti 0.2 Zr 0.2 Hf 0.2 Nb 0.2 Ta 0.2 ) B 2 using deep learning potentials have resulted in values akin to the experiments and density functional theory (DFT) calculations. In a recent study, we find multicomponent silicides to exhibit a similar trend of reduction in bulk modulus from unitary to quinary disilicides .…”

Section: Resultsmentioning

confidence: 99%

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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Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2

2020

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Determining thermal and physical quantities across a broad temperature domain, especially up to the ultrahigh temperature region, is a formidable theoretical and experimental challenge. At the same time it is essential for understanding the performance of ultra-high temperature ceramic (UHTC) materials. Here we present the development of a machine-learning force field for ZrB 2 , one of the primary members of the UHTC family with a complex bonding structure. The force field exhibits chemistry accuracy for both energies and forces and can reproduce structural, elastic and phonon properties, including thermal expansion and thermal transport. A thorough comparison with available empirical potentials shows that our force field outperforms the competitors. Most importantly, its effectiveness is extended from room temperature to the ultra-high temperature region (up to ∼2,500 K), where measurements are very difficult, costly and some time impossible. Our work demonstrates that machine-learning force fields can be used for simulations of materials in a harsh environment, where no experimental tools are available, but crucial for a number of engineering applications, such as in aerospace, aviation and nuclear. arXiv:1911.03307v1 [cond-mat.mtrl-sci]

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First-Principles Calculation of Elastic Properties of TiB<sub>2</sub> and ZrB<sub>2</sub>

Cited by 7 publications

References 11 publications

Temperature dependence of elastic properties of ZrB2–SiC composites

Temperature dependence of elastic properties of ZrB2–SiC composites

Electronic and Lattice Distortions Induce Elastic Softening in Refractory Multicomponent Borides

Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2

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