Effect of pressure on the structure and the electronic properties of LiClO4, NaClO4, KClO4, and NH4ClO4

Korabel’nikov, D. V.; Zhuravlev, Yu. N.

doi:10.1134/s1063783417020123

Cited by 17 publications

(17 citation statements)

References 46 publications

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“…Further, they have extended their study to investigate the effect of hydrostatic pressure on structure, electronic, and vibrational properties of AP in Pna 2 1 crystal symmetry . Also a theoretical high-pressure study on AP discloses that it undergoes a series of structural phase transitions at 1, 4, and 9 GPa, and the authors used Pna 2 1 crystal symmetry in their calculations. , High-pressure studies , of AP with Pnma crystal symmetry including van der Waals interactions to explore structure, electronic, vibrational, and absorption properties. Wu et al reported that AP undergoes a structural phase transition at 60 GPa.…”

Section: Introductionmentioning

confidence: 99%

Polymorphism, Phase Transition, and Lattice Dynamics of Energetic Oxidizer Ammonium Perchlorate under High Pressure

Yedukondalu

Vaitheeswaran

2019

J. Phys. Chem. C

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Ammonium perchlorate (AP) is an efficient energetic oxidizer with high density (1.95 g/cm3) and positive oxygen balance (34%), and it has been used as a potential rocket propellant with proper mixture of metal powders/polymeric binders for a long time. In this work, we have systematically investigated the polymorphic phase stability, structural transition, and lattice dynamics of AP under high pressure. From our total energy calculations, it is vivid that AP attains global minimum energy structure in Pnma symmetry over Pna21; however, the difference is very small, ∼1 meV per formula unit. Moreover, the calculated phonon dispersion curves reveal that AP is dynamically stable in both Pnma and Pna21 crystal symmetries at ambient pressure which unambiguously shows the existence of polymorphism in AP. The Pnma phase of AP is found to be mechanically unstable above 4 GPa from the computed mechanical stability criteria. The calculated pressure-dependent phonon dispersion curves of the Pnma phase disclose its dynamical instability at 10 GPa. Mechanical and dynamical instability of the Pnma phase clearly demonstrates that AP undergoes a first-order structural phase transition above 4 GPa. The high-pressure phase crystallizes in orthorhombic crystal symmetry (P212121) at 6.9 GPa which is consistent with the recent experimental results. The anticooperative nature of hydrogen bonding and electrostatic interactions is the driving force for this structural phase transition in AP under high pressure.

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Section: Introductionmentioning

confidence: 99%

Polymorphism, Phase Transition, and Lattice Dynamics of Energetic Oxidizer Ammonium Perchlorate under High Pressure

Yedukondalu

Vaitheeswaran

2019

J. Phys. Chem. C

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“…Water states contribution for LNT, LPT and SPM upper valence states is about 17, 25 and 6%, respectively. At the same time, LNT, LPT and SPM ambient band gaps are 3.32, 4.45, and 4.56 eV, which, compared to anhydrates band gaps, 27,28 differ by 8, 3.3 and 0.8%, respectively. These differences are small as lower unoccupied and upper occupied states of both hydrates and anhydrates have similar nature (anionic mostly).…”

Section: ■ Results and Discussionmentioning

confidence: 89%

“…As to SPM, the calculated SPM overall charges of perchlorate anions are smaller than NaClO 4 anhydrate ones. 28 Water molecules have total charges −0.044 |e|. Noted that oxygen, hydrogen and total charges for water of other oxyanionic hydrates have similar values ∼ −1.2, + 0.6 and (−0.05, + 0.05) |e|, respectively.…”

Section: ■ Results and Discussionmentioning

confidence: 93%

“…It should be noted that bulk moduli for hydrates under consideration are ∼1.5−2 times less than for the corresponding anhydrates. 27,28 As it can be seen from Figure 2, the linear compressibility of lithium perchlorate trihydrate along the crystallographic axes is anisotropic. For c-axis the compressibility is maximum and for b-axis is minimum.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…Anisotropy compressibility and band gap increase with pressure have also been established for lithium nitrate, lithium and sodium perchlorate. 27,28 At the same time NLC effects for LiNO 3 , LiClO 4 , and NaClO 4 have not been observed. It is interesting to study the influence of crystal water on the structural and electronic properties of the oxyanionic crystals.…”

Section: ■ Introductionmentioning

confidence: 91%

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Compressibility Anisotropy and Electronic Properties of Oxyanionic Hydrates

Korabel’nikov

Zhuravlev

2017

J. Phys. Chem. A

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The structural and electronic properties of oxyanionic crystalline hydrates, LiNO·3HO, LiClO·3HO, and NaClO·HO, have been studied using density functional theory including van der Waals interactions. It is established that the linear compressibility of lithium perchlorate trihydrate is anisotropic (a < c) and positive, while lithium nitrate trihydrate and sodium perchlorate monohydrate demonstrate negative linear compressibility along the b and c axes, respectively. Deformation of Ow-H···O hydrogen bonding motifs is correlated with the negative linear compressibility. The band gaps of lithium nitrate and lithium perchlorate trihydrates decrease with pressure, whereas the band gap of sodium perchlorate monohydrate increases.

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Structural, elastic, electronic and vibrational properties of a series of sulfates from first principles calculations

Korabelnikov

Zhuravlev

2018

Journal of Physics and Chemistry of Solids

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Effect of pressure on the structure and the electronic properties of LiClO4, NaClO4, KClO4, and NH4ClO4

Cited by 17 publications

References 46 publications

Polymorphism, Phase Transition, and Lattice Dynamics of Energetic Oxidizer Ammonium Perchlorate under High Pressure

Polymorphism, Phase Transition, and Lattice Dynamics of Energetic Oxidizer Ammonium Perchlorate under High Pressure

Compressibility Anisotropy and Electronic Properties of Oxyanionic Hydrates

Structural, elastic, electronic and vibrational properties of a series of sulfates from first principles calculations

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