A Fundamental Equation of State for Heavy Water

Hill, Philip G.; MacMillan, R. D. Chris; Lee, V.

doi:10.1063/1.555661

Cited by 569 publications

(74 citation statements)

References 11 publications

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“…Thus far, Zn 3 N 2 samples have been synthesized using various techniques, such as pulsed-laser deposition [22,23], molecular beam epitaxy [15,16,24], chemical vapor deposition [16,25], electrochemical processes [26], sputtering [17,[27][28][29][30], and ammonolysis reactions [31][32][33]. However, synthesis of high-quality Zn 3 N 2 samples, especially single crystals, is still challenging, presumably due to its nearly zero formation enthalpy [34], and hence its basic properties are not yet well understood.…”

Section: Introductionmentioning

confidence: 99%

Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles

et al. 2017

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The zinc nitride Zn 3 N 2 is composed of inexpensive and earth-abundant Zn and N elements and shows high electron mobility exceeding 100 cm 2 V −1 s −1 . Although various technological applications of Zn 3 N 2 have been suggested so far, the synthesis of high-quality Zn 3 N 2 samples, especially single crystals, is still challenging, and therefore its basic properties are not yet well understood. Indeed, the reported band gaps of as-grown Zn 3 N 2 widely scatter from 0.85 to 3.2 eV. In this study, we investigate the large gap variation of Zn 3 N 2 in terms of the Burstein-Moss (BM) effect and point-defect energetics using first-principles calculations. First, we discuss the relation between electron carrier concentration and optical gaps based on the electronic structure obtained using the Heyd-Scuseria-Ernzerhof hybrid functional. The calculated fundamental band gap is 0.84 eV in a direct-type band structure. Second, thermodynamic stability of Zn 3 N 2 is assessed using the ideal-gas model in conjunction with the rigid-rotor model for gas phases and firstprinciples phonon calculations for solid phases. Third, carrier generation and compensation by native point defects and unintentionally introduced oxygen and hydrogen impurities are discussed. The results suggest that a significant BM shift occurs mainly due to oxygen substitutions on nitrogen sites and hydrogen interstitials. However, gaps larger than 2.0 eV would not be due to the BM shift because of the Fermi-level pinning caused by acceptorlike zinc vacancies and hydrogen-on-zinc impurities. Furthermore, we discuss details of peculiar defects such as a nitrogen-on-zinc antisite with azidelike atomic and electronic structures.

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Section: Introductionmentioning

confidence: 99%

Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles

et al. 2017

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“…T was once again set at 50 K for all systems. Pure-solvent densities and fugacities were obtained from an accurate equation of state for heavy water (Hill et al, 1982). A value of 356 kg/m' (17.78 mol/L) was used for p , , (Kestin et al, 1984b).…”

Section: Results For Gases In Heavy Watermentioning

confidence: 99%

Correlation of aqueous Henry's constants from 0°c to the critical point

Harvey

Sengers

1990

AIChE Journal

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Recent theoretical results (Japas and Levelt Sengers, 1989) for the temperature dependence of Henry's constant near the solvent's critical point are used to obtain a linear expression which, for aqueous solutions of nonpolar gases, fits experimental Henry's constant data at temperatures from water's critical point down to roughly the normal boiling point. A small correction with only one additional adjustable parameter extends the correlation to 0°C. The final result is a three‐parameter correlation, covering the entire range of temperatures, which fits the available data as well as or better than existing four‐parameter empirical expressions and better than a recently proposed three‐parameter expression. Since the correct near‐critical behavior is built in, the new correlation should be especially useful for estimating Henry's constants in systems where little or no data exist at high temperatures. Fitted parameters are given for ten nonpolar gases in H2O and six nonpolar gases in D2O.

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“…However, only a few of them (Hill et al, 1982;Kestin et al, 1984a,b) provide enough accuracy to calculate their isotopic properties for the both end-member fluids. Recently, several investigators (Kiselev, 1997;Kostrowicka-Wyczalkowska et al, 2000;Abdulkadirova et al, 2002) presented new crossover EOS for H 2 O, D 2 O, and their mixtures in the narrow P-T range near the critical point.…”

Section: Equations Of States For Normal and Heavy Watersmentioning

confidence: 98%