Thermophysics of alkali and related azides II. Heat capacities of potassium, rubidium, cesium, and thallium azides from 5 to 350 K

Carling, Robert W.; Westrum, Edgar F.

doi:10.1016/0021-9614(78)90035-6

Cited by 8 publications

(2 citation statements)

References 26 publications

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“…The heat capacity of RbN 3 is quite higher compared to that of KN 3 , implies the thermal response of the RbN 3 system is more compared to that of KN 3 solid. The important thing to be noticed in the calculated heat capacities of both the azides is that they are in good agreement with experiment [62] at low temperatures rather than at high temperatures. This is because all the density functional theory calculations are carried out at 0K, hence one would expect a good agreement with experiment at low temperatures.…”

Section: Thermodynamic Propertiessupporting

confidence: 69%

Structure, elastic and dynamical properties of KN$_3$ and RbN$_3$: A van der Waals density functional study

Babu,

Vaitheeswaran

2013

Preprint

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We report a detailed first principles study on the structural, elastic, vibrational and thermodynamic properties of layered structure energetic alkali metal azides KN 3 and RbN 3 . All the calculations were carried out by means of plane wave pseudopotential method with and without including van der Waals interactions. The calculated ground state structural properties are improved to a greater extent by the inclusion of dispersion corrections, implies that the van der Waals interactions play a major role on the physical properties of these systems. The elastic constants and the related bulk mechanical properties for the tetragonal KN 3 and RbN 3 have been calculated using both the methods and found that the compounds are mechanically stable systems. The magnitude of the calculated elastic constants increases in the order RbN 3 < KN 3 implying higher elastic stiffness for KN 3 , the fact also confirmed by the higher values of bulk, shear and Young's moduli of KN 3 than RbN 3 . Moreover, the calculated elastic constants follows the inequality C 33 < C 11 which indicates the presence of more number of intermolecular interactions along a-axis over c-axis of the azide lattices. A correlation has been proposed to relate the calculated elastic constants to the decomposition phenomena for the metal azides. The experimentally reported vibrational frequencies at the gamma point were exactly reproduced by the present calculations. In addition, we also present the thermodynamic properties such as heat capacity which compares well with the experiment.

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Section: Thermodynamic Propertiessupporting

confidence: 69%

Structure, elastic and dynamical properties of KN$_3$ and RbN$_3$: A van der Waals density functional study

Babu,

Vaitheeswaran

2013

Preprint

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“…The C p T −1 versus T plot exhibits a peak structure around 18 K, which is consistent with the magnetic susceptibility data. The presence of heavy cations should cause the Debye temperature to decrease, as is usually the case in metal complexes containing alkali cations [19,20]. The results obtained for magnetic fields of 4 and 7 T are also shown in figure 4(b).…”

Section: Cs 2 Mn[mn(cn|) 6 ]mentioning

confidence: 65%

Thermodynamic investigation by heat capacity measurements of ferrimagnetic A₂Mn[Mn(CN)₆] (A=K, Rb, Cs) Prussian blue compounds

Kawamoto¹,

Yoshimoto²,

Nakazawa³

et al. 2013

J. Phys.: Condens. Matter

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Heat capacity measurements of a new series of Prussian blue analogs of A2Mn[Mn(CN)6] (A=K, Rb, Cs) composition were performed using thermal relaxation calorimetry. The Cs compound has a face-centered cubic structure with a linear Mn-C≡N-Mn linkage, while the monoclinic Rb and K compounds have nonlinear Mn-C≡N-Mn linkages. For all of the compounds, large broad thermal anomalies associated with magnetic transitions were observed in the temperature dependence of the heat capacity. The systematic changes in the heat capacity for the three compounds under magnetic fields of up to 7 T were found to be consistent with ferrimagnetic ordering with large spontaneous magnetization. Although the peak temperatures were slightly lower than reported values obtained by magnetic susceptibility measurements, the magnetic entropy was evaluated to be 22.0 ± 2.5 J K(-1) mol(-1). This value is consistent with an entropy of Rln12 corresponding to full entropy of one low-spin and one high-spin Mn(II) ion in the formula unit, though some ambiguity remains in lattice estimation. Broadening of the peak width of the magnetic heat capacity divided by the temperature was observed as the size of the alkali ions decreased from Cs to K. This behavior is consistent with an increase in the lattice distortion produced by the bending of the C≡N-Mn angles.

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Thermodynamics of Crystals — 1982

Westrum

1984

Thermochemistry and Its Applications to Chemical and Biochemical Systems

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Thermophysics of alkali and related azides II. Heat capacities of potassium, rubidium, cesium, and thallium azides from 5 to 350 K

Cited by 8 publications

References 26 publications

Structure, elastic and dynamical properties of KN$_3$ and RbN$_3$: A van der Waals density functional study

Structure, elastic and dynamical properties of KN$_3$ and RbN$_3$: A van der Waals density functional study

Thermodynamic investigation by heat capacity measurements of ferrimagnetic A₂Mn[Mn(CN)₆] (A=K, Rb, Cs) Prussian blue compounds

Thermodynamics of Crystals — 1982

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Thermophysics of alkali and related azides II. Heat capacities of potassium, rubidium, cesium, and thallium azides from 5 to 350 K

Cited by 8 publications

References 26 publications

Structure, elastic and dynamical properties of KN$_3$ and RbN$_3$: A van der Waals density functional study

Structure, elastic and dynamical properties of KN$_3$ and RbN$_3$: A van der Waals density functional study

Thermodynamic investigation by heat capacity measurements of ferrimagnetic A2Mn[Mn(CN)6] (A=K, Rb, Cs) Prussian blue compounds

Thermodynamics of Crystals — 1982

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Thermodynamic investigation by heat capacity measurements of ferrimagnetic A₂Mn[Mn(CN)₆] (A=K, Rb, Cs) Prussian blue compounds