First-principles vibrational studies of pentaerythritol crystal under hydrostatic pressure

Perger, Warren F.; Vutukuri, S.; Dreger, Zbigniew A.; Gupta, Y. M.; Flurchick, K. M.

doi:10.1016/j.cplett.2006.02.105

Cited by 16 publications

(20 citation statements)

References 17 publications

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“…As can be seen from that table, the OHstretch mode (A-symmetry) frequency decreases as a function of increasing pressure, as observed experimentally [5]. …”

Section: Vibrational Frequenciessupporting

confidence: 66%

See 1 more Smart Citation

The effect of a simulated volumetric expansion: Calculated vibrational properties and elastic constants of pentaerythritol

Criswell¹,

Perger²,

Flurchick³

et al. 2012

AIP Conference Proceedings

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Abstract. Current ab-initio calculations do not include the van der Waals interactions. These long range forces are important in the binding of many molecular crystals. Using current theory one may include empirical van der Waals forces to describe the binding of a molecular solid. The results of ab-initio calculations are at 0K. But, experiments measuring material properties are often at ambient conditions. The exclusion of thermal effects produces an inherent disparity between measurements and first-principles calculations of physical properties. In this work, the vibrational spectra and second-order elastic constants (SOECs) of pentaerythritol (PE) are found using density functional theory (DFT) with the B3LYP-D* functional. B3LYP-D* is the B3LYP functional with an empirical description of the van der Waals dispersion force. PE is chosen because it has a small, highly symmetric, unit cell and exhibits anisotropic binding. Also, recent experimental and theoretical vibrational studies show an interesting behavior of the OH-stretch mode for PE. Using DFT, the SOECs and vibrational spectra of PE are calculated at 0K. The volumetric expansion to ambient temperature is simulated by fixing the unit cell to an experimental volume, optimizing the structure, and recalculating properties. Results of elastic and vibrational properties for 0K, simulated ambient temperature, and experiment are compared.

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“…As can be seen from that table, the OHstretch mode (A-symmetry) frequency decreases as a function of increasing pressure, as observed experimentally [5]. …”

Section: Vibrational Frequenciessupporting

confidence: 66%

“…This behavior is confirmed qualitatively up to 4GPa [5] using HF and B3LYP theories. B3LYP-D* is applied in this work with pressures up to 2GPa.…”

Section: Introductionsupporting

confidence: 62%

The effect of a simulated volumetric expansion: Calculated vibrational properties and elastic constants of pentaerythritol

Criswell¹,

Perger²,

Flurchick³

et al. 2012

AIP Conference Proceedings

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“…What symmetry exists is exploited to the fullest extent possible, which is especially important because a full optimization is carried out with each deformation. The prior work on lead azide 2 did not relax the system at any point, which has been shown to produce large errors in other materials for the pressure‐volume curve 10, for example. Here, optimization is performed at each deformation of the crystal.…”

Section: Introductionmentioning

confidence: 99%

First‐principles calculation of second‐order elastic constants and equations of state for lithium azide, LiN₃, and lead azide, Pb(N₃)₂

Perger

2009

Int J of Quantum Chemistry

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First-principle techniques are used to calculate the second-order elastic constants and equations of state for lithium azide, LiN 3 , and lead azide, Pb(N 3 ) 2 . The bulk modulus is calculated for these systems in two independent ways and results compared. The Hartree-Fock potential and density-functional theory are used for the exchange correlation with different basis sets to examine the effects of each on the elastic constants and bulk modulus.

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“…[17][18][19][20][21][22][23][24][25][26][27][28][29] Of particular importance for comparison with this work are the firstprinciples studies by Gan et al, 19 Byrd and Rice, 24 and Brand. 20 Gan et al 19 performed density functional theory ͑DFT͒ calculations using the Perdew-Burke-Ernzerhof ͑PBE͒ functional and a Gaussian basis set to simulate the hydrostatic compression of PETN.…”

Section: Introductionmentioning

confidence: 99%

First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate

et al. 2008

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First-principles density functional theory ͑DFT͒ calculations have been used to obtain the constitutive relationships of pentaerythritol tetranitrate ͑PETN-I͒, a crystalline energetic material. The isotropic equation of state ͑EOS͒ for hydrostatic compression has been extended to include uniaxial compressions in the ͗100͘, ͗010͘, ͗001͘, ͗110͘, ͗101͘, ͗011͘, and ͗111͘ crystallographic directions up to a compression ratio of V / V 0 = 0.70. DFT predicts equilibrium properties such as lattice parameters and elastic constants, as well as the hydrostatic EOS, in agreement with available experimental data. Our results show a substantial anisotropy of various properties of PETN-I upon uniaxial compression. To characterize the anisotropic traits of PETN, different physical properties of the uniaxially compressed crystal such as the energy per atom, band gap, and stress tensor have been evaluated as a function of compression ratio. The maximum shear stresses were calculated and examined for a correlation with the anisotropy in shock-initiation sensitivity.

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First-principles vibrational studies of pentaerythritol crystal under hydrostatic pressure

Cited by 16 publications

References 17 publications

The effect of a simulated volumetric expansion: Calculated vibrational properties and elastic constants of pentaerythritol

The effect of a simulated volumetric expansion: Calculated vibrational properties and elastic constants of pentaerythritol

First‐principles calculation of second‐order elastic constants and equations of state for lithium azide, LiN₃, and lead azide, Pb(N₃)₂

First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate

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First-principles vibrational studies of pentaerythritol crystal under hydrostatic pressure

Cited by 16 publications

References 17 publications

The effect of a simulated volumetric expansion: Calculated vibrational properties and elastic constants of pentaerythritol

The effect of a simulated volumetric expansion: Calculated vibrational properties and elastic constants of pentaerythritol

First‐principles calculation of second‐order elastic constants and equations of state for lithium azide, LiN3, and lead azide, Pb(N3)2

First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate

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First‐principles calculation of second‐order elastic constants and equations of state for lithium azide, LiN₃, and lead azide, Pb(N₃)₂