Thermodynamic Properties of Individual Substances

Gurvich, L. V.; Veyts, I.V.; Alcock, C. B.

doi:10.1615/0-8493-9926-2.0

Cited by 92 publications

(26 citation statements)

References 2,124 publications

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“…Our computed S and C v are in agreement with the theoretical results obtained by Wendel and Goddard [8] and the values given in Refs. [51] and [52]. The maximal absolute errors be-tween our results and the results shown in Ref.…”

Section: Elastic and Thermodynamic Properties At Finite Temperaturesupporting

confidence: 68%

“…The effects of temperature on S and C v are more significant than the effects of pressure, especially at low temperature. S and C v display roughly similar behaviors in the whole temperature range of 0-2300 K. For α-Si 3 N 4 , the JANAF data [51] differs significantly from those of TPIS [52] and Ref. [8].…”

Section: Elastic and Thermodynamic Properties At Finite Temperaturementioning

confidence: 75%

“…Data from the JANAF Thermochemical Tables [51] are 124.41 (at 300 K) and 270.64 J•mol −1 •K −1 (at 1000 K). The values derived from the Thermo-Properties of Individual Substances (TPIS) [52] are 72.29 (at 300 K) and 222.52 J•mol −1 •K −1 (at 1000 K). The wide range of the scattering can be ascribed mainly to the lack of single-crystal samples with good quality.…”

Section: Elastic and Thermodynamic Properties At Finite Temperaturementioning

confidence: 99%

“…[53] Besides, Wendel and Goddard [8] have investigated the heat capacities of αand β-Si 3 N 4 using molecular dynamics simulation. Their calculated heat capacities for α-Si 3 N 4 are 15.29 (T = 100 K), 52.61 (T = 200 K), 85.81 (T = 300 K), 127.33 (T = 500 K), 146.92 (T = 700 K), 156.81 (T = 900 K), 162.32 (T = 1100 K), 165.66 (T = 1300 K), and 167.82 J•mol −1 •K −1 (T = 1500 K). Our calculated heat capacities are in excellent agreement with the experimental data and previous theoretical results.…”

Section: Elastic and Thermodynamic Properties At Finite Temperaturementioning

confidence: 99%

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Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α- and β-Si ₃ N ₄ ceramics: ab initio and quasi-harmonic Debye modeling

Yu¹,

Chen²

2012

Chinese Phys. B

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The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α- and β-Si3N4. The ground-state parameters accord quite well with the experimental data. Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K. The α → β phase transformation would not occur in a pressure range of 0–40 GPa and a temperature range of 0–300 K. Actually, the α → β transition occurs at 1600 K and 7.98 GPa. For α- and β-Si3N4, the c axes are slightly more incompressible than the a axes. We conclude that β-Si3N4 is a hard material and ductile in nature. On the other hand, β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0–10 GPa. Besides, the thermodynamic properties such as entropy, heat capacity, and Debye temperature of α- and β-Si=N4 are determined at various temperatures and pressures. Significant features in these properties are observed at high temperature. The calculated results are in good agreement with available experimental data and previous theoretical values. Many fundamental solid-state properties are reported at high pressure and high temperature. Therefore, our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.

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Section: Elastic and Thermodynamic Properties At Finite Temperaturesupporting

confidence: 68%

Section: Elastic and Thermodynamic Properties At Finite Temperaturementioning

confidence: 75%

Section: Elastic and Thermodynamic Properties At Finite Temperaturementioning

confidence: 99%

Section: Elastic and Thermodynamic Properties At Finite Temperaturementioning

confidence: 99%

See 2 more Smart Citations

Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α- and β-Si ₃ N ₄ ceramics: ab initio and quasi-harmonic Debye modeling

Yu¹,

Chen²

2012

Chinese Phys. B

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“…The thermodynamic properties of solid and supercooled liquid NiO were revised to make them more consistent with the Third Law and avoiding the Kauzmann Paradox 43,44 (Figure 4). The heat capacity of supercooled liquid NiO was increased from 67 to 71 J/mol K above 600 K. The value of 67 J/mol K is believed to be mistakenly assigned by 45 similar to molten FeO (the only chemically similar oxide with low melting point for which actual calorimetric data exist). However, that value by Coughlin et al 46 .…”

Section: Resultsmentioning

confidence: 99%

Experimental and thermodynamic modeling study of phase equilibria in the PbO–NiO–SiO₂ system

Abdeyazdan,

Shevchenko,

Jak

2023

J Am Ceram Soc.

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An integrated experimental and thermodynamic modeling investigation of the phase equilibria in the PbO–NiO–SiO2 system in air and also in equilibrium with liquid metal has been undertaken to better characterize the chemical reactions taking place in the Ni‐containing Pb processing slags. New experimental phase equilibria data at 720°C–1740°C were obtained for this system using high‐temperature equilibration of synthetic mixtures with predetermined compositions in sealed silica ampoules or in Au/Pt–Ir foils, a rapid quenching technique, and electron probe x‐ray microanalysis of the equilibrated phase compositions. Phase equilibria and liquidus isotherms in the quartz/tridymite/cristobalite (SiO2), olivine (Ni2SiO4), monoxide (NiO), Ni‐barysilite (Pb8NiSi6O21), massicot (PbO), and di‐lead silicate (Pb2SiO4) primary phase fields were revealed and the extent of the high‐SiO2 two‐liquid immiscibility gap in equilibrium with cristobalite was determined. New experimental data were used in the development of a thermodynamic database describing this ternary system. Also, modeling revision of the NiO–SiO2 binary system was conducted, resulting in a smaller miscibility gap in ternary systems that was closer to the experimental results.

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Thermochemistry

O’Hare

2003

Digital Encyclopedia of Applied Physics

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Thermodynamic Properties of Individual Substances

Cited by 92 publications

References 2,124 publications

Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α- and β-Si ₃ N ₄ ceramics: ab initio and quasi-harmonic Debye modeling

Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α- and β-Si ₃ N ₄ ceramics: ab initio and quasi-harmonic Debye modeling

Experimental and thermodynamic modeling study of phase equilibria in the PbO–NiO–SiO₂ system

Thermochemistry

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Thermodynamic Properties of Individual Substances

Cited by 92 publications

References 2,124 publications

Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α- and β-Si 3 N 4 ceramics: ab initio and quasi-harmonic Debye modeling

Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α- and β-Si 3 N 4 ceramics: ab initio and quasi-harmonic Debye modeling

Experimental and thermodynamic modeling study of phase equilibria in the PbO–NiO–SiO2 system

Thermochemistry

Contact Info

Product

Resources

About

Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α- and β-Si ₃ N ₄ ceramics: ab initio and quasi-harmonic Debye modeling

Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α- and β-Si ₃ N ₄ ceramics: ab initio and quasi-harmonic Debye modeling

Experimental and thermodynamic modeling study of phase equilibria in the PbO–NiO–SiO₂ system