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

Zhang, Jin; McMahon, Jeffrey M.

doi:10.1007/s10853-020-05416-6

Cited by 19 publications

(20 citation statements)

References 63 publications

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“… 35 , 44 Larger deviations with respect to experimental values are found for HfN where G is underestimated around 15% at 298 K. Comparing with other previous theoretical results also helps to demonstrate how this new approach can be not only accurate but also how it can substantially reduce the computational effort. For instance, the values obtained for B and G match well with the results reported by methods based on the QHA in which phonon calculations are performed for all distorted structures for ZrC and HfC, 39 TiN, 45 , 46 and ZrN. 47 …”

Section: Resultssupporting

confidence: 85%

“…Only calculated values have been found for TiN 38 and HfC. 39 Molecular dynamics performed by Steneteg et al seem to predict similar trends and values than the HT framework for TiN. For HfC, Zhang and McMahon obtained very similar values for c 12 and c 44 while c 11 seems to decrease faster than in our results.…”

Section: Resultssupporting

confidence: 67%

“…If experimental reports were not available, previous theoretical works were used to evaluate the results obtained with this new high-throughput approach. No significant discrepancies were found when Y values were compared with the results obtained with methods based on the QHA (see ZrC and HfC 39 ). Larger differences were found for TiN where Steneteg et al used molecular dynamics to study the mechanical properties of TiN.…”

Section: Resultsmentioning

confidence: 95%

See 2 more Smart Citations

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: Resultssupporting

confidence: 85%

Section: Resultssupporting

confidence: 67%

Section: Resultsmentioning

confidence: 95%

See 1 more Smart Citation

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

Nath

Plata

Santana-Andreo

et al. 2021

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

show abstract

“…In both materials, calculated and experimental available results are aligned with our results and only c 11 at 300 K present a small deviation. Only calculated values have been found for TiN [79] and HfC [80]. Molecular dynamics performed by Steneteg et al seem to predict similar trends and values than the HT framework for TiN.…”

Section: B Elastic Constantsmentioning

confidence: 93%

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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“…Ab initio calculations offer a useful means of bridging gaps in limited experimental data and providing insight into material properties at extreme conditions. For the materials of interest here, there is precedent for the computation of thermodynamic properties 53–58 . In particular, a number of density functional theory (DFT) studies accurately computed high‐temperature free energies of ZrC and ZrC 1‐ x , with special regard being given to the anharmonic components of free energy that are difficult to measure experimentally 59 .…”

Section: Introductionmentioning

confidence: 99%

Erosion of refractory carbides in high‐temperature hydrogen from ab initio computations

et al. 2021

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Advanced concepts for in‐space propulsion require coatings that are resistant to erosion in high temperature and pressure hydrogen. The erosion of refractory carbides of interest for this application (ZrC, NbC, HfC, and TaC) is investigated using combined ab initio thermodynamic computations and equilibrium product analyses. The carbides are shown to erode through a combination of four governing reactions, the relative extent of which depend on environmental conditions. The product profiles from these reactions are complex but exhibit lower hydrogen saturation at higher temperatures and lower pressures. A metric is derived to determine the applicability of equilibrium analyses for erosion rates, based on experimental conditions. Heritage mass loss experiments on ZrC in hydrogen satisfy the equilibrium criteria, and, correspondingly, the computed equilibrium erosion rate agrees quantitatively. The results suggest that previously postulated non‐equilibrium effects, namely the prolonged incongruent vaporization originating from high carbon mobility, do not drive erosion over the hours‐long timescales of the experiments. For specific in‐space propulsion designs, comparisons of carbide performance show TaC and HfC outperform other carbides and meet the criteria needed to close designs.

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

Cited by 19 publications

References 63 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

Erosion of refractory carbides in high‐temperature hydrogen from ab initio computations

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