Temperature dependence of the elementary cell constants of Groups III?V transition metal nitrides

Bogdanov, V. S.; Neshpor, V. S.; Kondrashev, Yu. D.; Goncharuk, A. B.

doi:10.1007/bf00802117

Cited by 6 publications

(3 citation statements)

References 5 publications

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“…When calculated values are compared with experiments (Figure ), good agreement was obtained for most carbides , and nitrides, − while larger deviations were found for some of the borides. ,, As it is defined in eq , α depends on C ϵ , s ij , and γ. It has been proven in the previous sections that accurate values were obtained for C ϵ and s ij ( c ij ).…”

Section: Resultsmentioning

confidence: 82%

High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics

Nath

Plata

Santana-Andreo

et al. 2021

ACS Appl. Mater. Interfaces

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Ultrahigh-temperature ceramics (UHTCs) are a group of materials with high technological interest because of their applications in extreme environments. However, their characterization at high temperatures represents the main obstacle for their fast development. Obstacles are found from an 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 expensive and difficult to apply to large sets of materials. 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 up to 80% approximately. This new approach combines Taylor expansion and density functional theory calculations to predict the vibrational free energy of any arbitrary strained configuration, which represents the bottleneck in other methods. Using this framework, elastic constants for UHTCs have been calculated in a wide range of temperatures with excellent agreement with experimental values, when available. Using the elastic constants as the starting point, other mechanical properties such a bulk modulus, shear modulus, or Poisson ratio have been also explored, including upper and lower limits for polycrystalline materials. Finally, this work goes beyond the isotropic mechanical properties and represents one of the most comprehensive and exhaustive studies of some of the most important UHTCs, charting their anisotropy and thermal and thermodynamical properties.

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Section: Resultsmentioning

confidence: 82%

High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics

Nath

Plata

Santana-Andreo

et al. 2021

ACS Appl. Mater. Interfaces

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show abstract

“…When the calculated values are compared with experiments (Fig. 8), good agreement was obtained for most carbides [157,158] and nitrides [159][160][161][162], while larger deviations were found for borides [100,162,163]. As it is defined in Eq.…”

Section: F Thermodynamic and Thermal Propertiesmentioning

confidence: 77%

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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“…10 demonstrate the theoretical temperature dependencies of thermal expansion as well as the experimental data for TiN compound. The experimental data obtained by Bogdanov [30], the calculated data by obtained Milevskii [31] and Wolf [32] .…”

mentioning

confidence: 95%

<i>Ab Initio</i> Study of the Phonon Frequency, Electrical and Thermal Properties of TiN

Tan

Liu

2012

AMM

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With a motivation to understand microscopic aspects of TiN relevant to the electronic structure, phonon and thermal properties of transition metal nitride TiN superlattices, we determine its electronic structure, phonon spectra and thermal properties using first-principles calculations based on density functional theory with a generalized gradient approximation of the exchange correlation energy. We find that the electronic bands crossed by EF are half occupied, TiN has the ability of taking part in chemical reactions and also has the surface activity; A large gap in its phonon spectra, anomalies in the phonon dispersion of metallic TiN, manifested as dips in acoustic branches, but it do not contain soft modes in any direction; The specific heat (Cv) of TiN rises rapidly at low temperatures, the Cv values of the material, is identical to the Dulong-Petit value at high temperatures. Under the quasi-harmonic approximation (QHA), the thermal expansion, specific heat and bulk modulus B(T) are obtained, and the B(T) decreases along with the increase of temperature.

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Temperature dependence of the elementary cell constants of Groups III?V transition metal nitrides

Cited by 6 publications

References 5 publications

High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics

High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics

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

<i>Ab Initio</i> Study of the Phonon Frequency, Electrical and Thermal Properties of TiN

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