Compressibility and thermal expansion of cubic silicon nitride

Jiang, J.Z.; Lindelov, H.; Gerward, L.; Ståhl, Kenny; Recio, J. M.; Mori‐Sánchez, Paula; Carlson, Stefan; Mézouar, M.; Dooryhée, E.; Fitch, Andrew N.; Frost, Daniel J.

doi:10.1103/physrevb.65.161202

Cited by 108 publications

(90 citation statements)

References 25 publications

(21 reference statements)

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“…Our recent experiments in ␥-Si 3 N 4 confirm this behavior. 13 Moreover, they are in concordance with our previous analysis in several oxide spinels. 18 Thus, the unit cell reduction under pressure is mostly achieved through AN 4 deformations.…”

Section: Resultssupporting

confidence: 81%

Origin of the low compressibility in hard nitride spinels

et al. 2003

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A microscopic investigation of first-principles electron densities of ␥-A 3 N 4 ͑A:C,Si,Ge͒ spinels reveals a clear relationship between the compressibility and the chemical bonding of these materials. Three striking findings emanate from this analysis: ͑i͒ the chemical graph is governed by a network of highly directional strong bonds with covalent character in ␥-C 3 N 4 and different degrees of ionic polarization in ␥-Si 3 N 4 and ␥-Ge 3 N 4 , ͑ii͒ nitrogen is the lowest compressible atom controlling the trend in the bulk modulus of the solids, and ͑iii͒ the group-IV counterions show strong site dependent compressibilities enhancing the difficulty in the synthesis of the spinel phases of these nitrides.

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Section: Resultssupporting

confidence: 81%

Origin of the low compressibility in hard nitride spinels

et al. 2003

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“…The shape of the calculated curve is slightly different from the experimental results ͑also plotted͒. 31,43 However, the difference between the two experimental curves is of the same order of magnitude as the difference between the experiments and theory. If the experimental uncertainty is taken into account, the agreement between the theoretical calculation and the experiments is good.…”

Section: Thermal Propertiesmentioning

confidence: 74%

“…If the experimental uncertainty is taken into account, the agreement between the theoretical calculation and the experiments is good. The scatter between various experiments may, in our opinion, be explained by impurities in the samples, as shown by Jiang et al 31 The calculated linear thermal expansion coefficient for ␥-Si 3 N 4 is 3.3ϫ10 Ϫ6 and 6.5ϫ10 Ϫ6 K Ϫ1 at 300 and 1000 K, respectively. These values are much larger than the corresponding data for ␤-Si 3 N 4 (1.19ϫ10 Ϫ6 and 3.47 ϫ10 Ϫ6 K Ϫ1 at 300 and 1000 K, 44 respectively͒.…”

Section: Thermal Propertiesmentioning

confidence: 89%

“…The coefficient ␣(T) has very low values in the low temperature range (Ͻ50 K). After an initial steep increase ͑50-400 K͒, the slope changes and ␣(T) increases gradually with temperature again, but slower, above 600 K. Experimental measurements for the linear thermal expansion coefficient of ␥-Si 3 N 4 have been performed by Jiang et al, 31 and Hintzen et al 43 ͑who also took the boundary condition ␣(T)ϭ0 as Tϭ0 K) into account. The shape of the calculated curve is slightly different from the experimental results ͑also plotted͒.…”

Section: Thermal Propertiesmentioning

confidence: 99%

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Phonon spectrum and thermal properties of cubic Si3N4 from first-principles calculations

Fang¹,

Wijs

Hintzen³

2003

Journal of Applied Physics

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The phonon spectrum of cubic Si 3 N 4 was calculated by first-principles techniques. The results permit an assessment of important mechanical and thermo-dynamical properties such as the bulk modulus, lattice specific heat, vibration energy, thermal expansion coefficient, and thermal Grüneisen parameter for this compound. The calculated phonon spectrum shows a gapless spectrum extending to a cutoff energy of ϳ1030 cm Ϫ1 . The calculated Raman-and infrared-active phonon frequencies are compared with measured data in the literature.

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“…Both gravimetric and volumetric targets are presented in Figure 8b. Figure 9 presents 38 ) might be considered as promising storage materials since their volumetric capacities are in excess of the DOE targets for future vehicles beyond 2020. Moreover, alloyed clathrates that are stabilized by Ba, Na, or Li guest atoms tend to expand more than hydrogenated Si 46 and C 6 Si 40 at the same level of volumetric capacity.…”

Section: Hybrid Carbon-silicon Clathrates As Hydrogen Storage Materialsmentioning

confidence: 99%

Hybrid Carbon-Based Clathrates for Energy Storage

Chan

2018

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Hybrid carbon-silicon, carbon-nitrogen, and carbon-boron clathrates are new classes of Type I carbon-based clathrates that have been identified by first-principles computational methods by substituting atoms on the carbon clathrate framework with Si, N, and/or B atoms. The hybrid framework is further stabilized by embedding appropriate guest atoms within the cavities of the cage structure. Series of hybrid carbon-silicon, carbon-boron, carbon-nitrogen, and carbon-silicon-nitrogen clathrates have been shown to exhibit small positive values for the energy of formation, indicating that they may be metastable compounds and amenable to fabrication. In this overview article, the energy of formation, elastic properties, and electronic properties of selected hybrid carbon-based clathrates are summarized. Theoretical calculations that explore the potential applications of hybrid carbon-based clathrates as energy storage materials, electronic materials, or hard materials are presented. The computational results identify compositions of hybrid carbon-silicon and carbon-nitrogen clathrates that may be considered as candidate materials for use as either electrode materials for Li-ion batteries or as hydrogen storage materials. Prior processing routes for fabricating selected hybrid carbon-based clathrates are highlighted and the difficulties encountered are discussed.

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Compressibility and thermal expansion of cubic silicon nitride

Cited by 108 publications

References 25 publications

Origin of the low compressibility in hard nitride spinels

Origin of the low compressibility in hard nitride spinels

Phonon spectrum and thermal properties of cubic Si3N4 from first-principles calculations

Hybrid Carbon-Based Clathrates for Energy Storage

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