The first principle studies of the structural and vibrational properties of solid β-HMX under compression

Lu, Lai-Yu; Wei, Dong‐Qing; Chen, Xiangrong; Dan, Lian; Ji, Guang-Fu; Zhang, Qingming; Gong, Zizheng

doi:10.1080/00268970802616343

Cited by 32 publications

(38 citation statements)

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“…[13][14][15][16] Although DFT calculations fail to predict the lattice constants of energetic molecular crystals, they are able to describe their vibrational properties reasonably well. 7,[17][18][19][20][21][22] These results suggest that DFT may be able to describe well the thermodynamic properties of these energetic materials.…”

Section: Introductionmentioning

confidence: 79%

“…26,27 HMX crystals have been extensively investigated by a variety of experimental methods and first-principles calculations. 8,9,19,20,22,[52][53][54][55][56][57][58][59][60][61][62][63] To our surprise, although LDA and GGA calculations have predicted a totally different equilibrium volume of β-HMX, 9,61 with difference of nearly 30%, both LDA and GGA describe the thermal expansion coefficient and heat capacity quite well. Furthermore, LDA also predicts the bulk modulus well.…”

Section: Introductionmentioning

confidence: 99%

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Vibrational and thermodynamic properties of β-HMX: A first-principles investigation

Kalia

Nakano

et al. 2011

The Journal of Chemical Physics

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Prediction of the phase behavior of acetonitrile and methanol with ab initio pair potentials. II. The mixture We present pair potentials for fluorinated methanes and their dimers with CO 2 based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures with CO 2 without adjustment. Ab initio calculations on trimers are used to model the effects of nonadditive dispersion and induction. Simulations using these potentials reproduce the experimental phase-coexistence properties of CH 3 F within 10% over a wide range of temperatures. The phase coexistence curve of the mixture of CH 2 F 2 and CO 2 is reproduced with an error in the mole fractions of both phases of less than 0.1. The potentials described here are based entirely on ab initio calculations, with no empirical fits to improve the agreement with experiment.

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Section: Introductionmentioning

confidence: 79%

Section: Introductionmentioning

confidence: 99%

Vibrational and thermodynamic properties of β-HMX: A first-principles investigation

Kalia

Nakano

et al. 2011

The Journal of Chemical Physics

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“…The experimental data sets all correspond nominally to standard ambient conditions. Published density functional theory (DFT) electronic structure results [23][24][25][26][27][28] that correspond to T = 0 K are not shown in Figure 1 for the sake of clarity. The isotherm predicted in the present study agrees well with experimental data at low pressures (P < 2 GPa) but is noticeably stiffer compared to two of the three experiments for pressures above 2 GPa.…”

Section: Methodsmentioning

confidence: 99%

Pressure‐dependent Elastic Coefficients of β‐HMX from Molecular Simulations

Mathew

Sewell

2018

Propellants Explo Pyrotec

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The second-order elastic stiffness tensor and isotropic moduli of b-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (b-HMX, P2 1 /n space group setting) on the 0 K isotherm are presented for hydrostatic pressures between 10 À4 GPa and 30 GPa. The results were obtained from molecular statics simulations using a validated all-atom flexible-molecule force field. Comparisons to previous experimental and computational determinations are provided.Keywords: linear elasticity · constitutive model · equation of state · anisotropy · PBX-9501[a] Dr.

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“…Allis et al [16] investigated the intramolecular and intermolecular hydrogen-bonding of the solid-state β-HMX based on atomic/ molecular distances calculated from DFT. Lu et al [18] studied the structural, vibrational and electronic properties of β-HMX crystal under high pressure up to 40 GPa using DFT. So far, the structural and electronic properties of the gas-phase and the solid-state of β-HMX have not been systematically investigated and compared, hence a clear need to understand the effect of intermolecular interaction, and the nature of the hydrogen bond in β-HMX in particular.…”

mentioning

confidence: 99%