Lattice dynamics and thermodynamic properties of alkaline earth metal nitrates M(NO3)2 (M = Sr, Ba): A first principles study

Adivaiah, B.; Rao, E. Narsimha; Parveen, Atahar; Vaitheeswaran, G.

doi:10.1016/j.jpcs.2018.06.039

Cited by 4 publications

(7 citation statements)

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“…For barium azide the maxima at 1910.86 and 1964.89 cm −1 are correspond to asymmetric stretching of the N-N bond. A comparison with our previous work of metal nitrate [24] results reveal that the nitrates are shifted towards the smaller wavenumbers then metal azides. Their lowest frequency absorption band was found at 1300 cm −1 , and the highest absorption band at 1500 cm −1 .…”

Section: Infrared Spectrasupporting

confidence: 53%

“…Therefore, Ba(N 3 ) 2 would be more sensi tive to mechanical shock over the Sr(N 3 ) 2 . The bulk modulus of azide ion with alkaline metal atom display large differ ence on moving from Sr to Ba but it is closely comparable with corresponding alkalineearth metal nitrates ((Sr(NO 3 ) 2 and Ba(N 3 ) 2 )) [24]. The bulk modulus value of metal oxides SrO(116.1 GPa) and BaO(94.7 GPa) are very larger than metal azides/metal nitrates [51], which enables them as hard Table 5.…”

Section: Elastic Propertiesmentioning

confidence: 71%

“…It is our intention to fill this gap by introducing the results of DFT computations for both the metal azides of M(N 3 ) 2 , predicting their mechanical stability, infrared spectra, Born effective charge analysis, phonon dispersion relations and thermodynamic properties. A brief comparison with previous results for cubic metal nitrate M(NO 3 ) 2 (M = Sr, Ba) crystals [24] is also accompanied in order to understand the difference in energetic performances of the metal azide M(N 3 ) 2 (M = Sr, Ba) crystals when compared to metal nitrate M(NO 3 ) 2 (M = Sr, Ba) crystals.…”

Section: Introductionmentioning

confidence: 94%

“…Whereas for (Li/Na)N 3 the metal atoms in both the crystals are located at '2a' wyckoff site and sodium atoms are located at 2d, 4i position. Similarly, the M(NO 3 ) 2 [24] possess [Pa3] space group, (T h ) point group symmetries, atomic wyckoff sites (Sr/ Ba-'4a', N-'8c', O-'24d'), which is quite different than M(N 3 ) 2 . This change in the atomic positions and number of atoms in the unit cells of (Li/Na)N 3 and Ba(N 3 ) 2 leads to dif ferent energetic properties.…”

Section: Crystal Structure and Unit Cell Optimizationmentioning

confidence: 99%

“…As the BEC deviations are found to increase from Metal azides (Sr(N 3 ) 2 → Ba(N 3 ) 2 ) to metal nitrates (Sr(NO 3 ) 2 → Ba(NO 3 ) 2 ), the intensities of the vibrational spectra also show the similar trend (see figure 2). The IRspectra's of nitrates are taken from our previous work [24] and plotted on top of the corresponding azide material just for comparison. Hence nitrates M(NO 3 ) 2 (with high intensity IRpeaks) will be more polarizable than azides and hence optically active.…”

Section: Born Effective Charge Analysismentioning

confidence: 99%

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Structure-property correlation studies of alkaline-earth metal—azides M(N₃)₂(M = Sr, Ba)

Adivaiah

Rao

Vaitheeswaran

2019

J. Phys.: Condens. Matter

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Inorganic metal azides M(N3)2 (M = Sr, Ba) and metal nitrates M(NO3)2 (M = Sr, Ba) are interesting materials due to their wide range of industrial usefulness as gas generators, pyrotechnics, photo graphic materials and explosives. In this work, we explore the mechanical, vibrational (infrared, phonon dispersion), Born effective charge (BEC) and thermodynamic properties of these materials to understand the sensitivity correlation studies using plane wave pseudopotential method. As these materials are layered with crucial non bonding interactions, the generalized gradient approximation with Tkatchenko–Scheffler (for Sr(N3)2) and Ortmann–Bechstedt–Schmidt (for Ba(N3)2) dispersion correction methods are adopted to compute accurate ground state properties with norm-conserving pseudopotentials. The calculated lattice parameters, unit cell volumes, bond lengths are well reproduced with 1% deviation when compared to the experimental and previously reported theoretical data. The mechanical (single crystal, poly-crystalline elastic constants) property correlations corroborate with the experimental impact sensitivity trend. The vibrational, phonon dispersion spectra’s, BEC’s, thermodynamic properties calculated with density functional perturbative theory approach provide better conclusions about the dynamical stability and polarization (optical sensitivity) trends. From the BEC results we propose that M(NO3)2 (M = Sr, Ba) materials may find various optical applications too. Overall, we tried to explain the crucial reasons for the differences in energetic properties of the studied materials.

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Section: Infrared Spectrasupporting

confidence: 53%

Section: Elastic Propertiesmentioning

confidence: 71%

Section: Introductionmentioning

confidence: 94%

Section: Crystal Structure and Unit Cell Optimizationmentioning

confidence: 99%

Section: Born Effective Charge Analysismentioning

confidence: 99%

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