The temperature dependence of the elastic constants of nonstoichiometric zirconium carbides

Baranov, V. M.; Knyazev, V. I.; Korostin, O. S.

doi:10.1007/bf00762754

Cited by 19 publications

(16 citation statements)

References 9 publications

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“…As expected, the overall observation is that temperature-dependent isoentropic B, G, and E decrease with increasing temperature. The temperature dependence of isoentropic E of ZrC obtained using the QHA approach is closer to the experimental result [52], as shown in Fig. 7c.…”

Section: Resultssupporting

confidence: 81%

Temperature-dependent mechanical properties of ZrC and HfC from first principles

Zhang

McMahon

2020

J Mater Sci

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In order to gain insight into the effect of elevated temperature on the mechanical performance of zirconium carbide (ZrC) and hafnium carbide (HfC), their temperature-dependent elastic constants have been systematically studied. For both ZrC and HfC, isoentropic C 11 gradually decreases with the increase in temperature, while the values of C 44 and C 12 of both are nearly temperatureindependent. Temperature effects on modulus of elasticity, Poisson's ratio, elastic anisotropy, hardness, and fracture toughness are further explored and discussed. A good agreement is observed between the predicted isoentropic Young's modulus E and the available experiments for ZrC. Using quasistatic approximation can underestimate the decline rate of C 11 , bulk modulus B, shear modulus G, and Young's modulus E at high temperatures, especially above 298 K. This suggests the importance of the vibrational component of the free energy to calculate mechanical properties.

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Section: Resultssupporting

confidence: 81%

Temperature-dependent mechanical properties of ZrC and HfC from first principles

Zhang

McMahon

2020

J Mater Sci

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“…As expected, the overall tendency is that (temperature-dependent isoentropic) B, G, and E decrease with increasing temperature. The temperature dependence of isoentropic E of ZrC obtained using the QHA approach is closer to the experimental result 52 , as shown in Fig. 6(c).…”

Section: Resultssupporting

confidence: 80%

Temperature-dependent mechanical properties of ZrC and HfC from first principles

Zhang,

McMahon

2020

Preprint

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In order to gain insight into the effect of elevated temperature on the mechanical performance of zirconium carbide (ZrC) and hafnium carbide (HfC), their temperature-dependent elastic constants have been systematically studied. This has been done using two different approximations, qusi-harmonic (QHA) and qusi-static (QSA) ones. The former is more accurate, but also more computational expensive. Isoentropic C11 gradually decreases, and C12 slightly increases for ZrC and HfC under temperature, while C44 of both is insensitive. For both ZrC and HfC, the decline of temperature-dependent C11 calculated from QHA is more pronounced than from QSA. Temperature effects on modulus of elasticity, Poisson's ratio, elastic anisotropy, hardness, and fracture toughness are further explored, and discussed. The results indicate that the decrease of bulk modulus B, shear modulus G, and Youngs modulus E approximated from QHA is more significant than from QSA at high temperatures. From room temperature to 2500 K, the theoretical decreasing slope (from QHA) of B,

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“…Calculated values for borides [93,94] present a maximum relative error around 7% at high temperatures, which is very small considering: i) the values are obtained using a very simple model to take into account the porosity of the sample [99,100] and ii) high-order force constants, which are not calculated here, can play an important role at high temperatures. Similar trends are observed for TiC [76,95] and ZrC [101,102], where predicted Y values are slightly underestimated, but follow the same trend as experimental measurements. If experimental reports were not available, previous theoretical works were used to evaluate the results obtained with this new high-throughput approach.…”

Section: Isotropic Mechanical Propertiessupporting

confidence: 80%

High-throughput screening of the thermoelastic properties of ultra-high temperature ceramics

Nath¹,

Plata²,

Santana³

et al. 2020

Preprint

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Ultra-high temperature ceramics, UHTCs, are a group of materials with high technological interest because their use in extreme environments. However, their characterization at high temperatures represents the main obstacle for their fast development. Obstacles are found from a experimental point of view, where only few laboratories around the world have the resources to test these materials under extreme conditions, and also from a theoretical point of view, where actual methods are extremely expensive. Here, a new theoretical high-throughput framework for the prediction of the thermoelastic properties of materials is introduced. This approach can be systematically applied to any kind of crystalline material, drastically reducing the computational cost of previous methodologies. Elastic constants for UHTCs have been calculated at a wide range of temperatures with excellent agreement with experimentally reported values. Moreover, other mechanical properties such a bulk modulus, shear modulus or Poisson ration have been also explored. Other frameworks with similar computational cost have been used only for predicting isotropic or averaged properties, however this new approach opens the door to the calculation of anisotropic properties at a very low computational cost.

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The temperature dependence of the elastic constants of nonstoichiometric zirconium carbides

Cited by 19 publications

References 9 publications

Temperature-dependent mechanical properties of ZrC and HfC from first principles

Temperature-dependent mechanical properties of ZrC and HfC from first principles

Temperature-dependent mechanical properties of ZrC and HfC from first principles

High-throughput screening of the thermoelastic properties of ultra-high temperature ceramics

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