Molecular dynamics simulation of isotherm and elastic properties of HMX

Yi Ding Shi; Feng Lei Huang

doi:10.3969/j.issn.1006-9941.2009.05-016

Molecular dynamics simulation of isotherm and elastic properties of HMX

Yi Ding Shi, Feng Lei Huang^*

^*Corresponding author for this work

School of Mechatronical Engineering

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

The isotherms and elastic properties of β-HMX crystals were calculated through molecular simulations in NPT ensemble using COMPASS force field. The isotherms of β-HMX simulated were in reasonable agreement with experiments. The pressure-induced changes of the lattice parameters showed the anisotropic compression of β-HMX. The bulk modulus K₀ and its pressure derivative K′₀ were obtained by fitting the isotherms to different equations of state. However, the values of K₀ and K′₀ obtained from the isotherm are sensitive to the fitting forms of equations of state. The elastic constants and modulus were calculated by statistic analysis mode at different pressures in the range of 0~27 GPa. Cauchy pressure C₁₂-C₄₄ and G/K ratios were also calculated which indicated that β-HMX would become harder as the pressure increased, and as well the β-HMX elastic property transformed from brittleness to ductibility.

Original language	English
Pages (from-to)	561-567
Number of pages	7
Journal	Hanneng Cailiao/Chinese Journal of Energetic Materials
Volume	17
Issue number	5
DOIs	https://doi.org/10.3969/j.issn.1006-9941.2009.05-016
Publication status	Published - Oct 2009

Keywords

Elastic property
Engineering mechanics
Isotherm
Molecular dynamics
β-HMX

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10.3969/j.issn.1006-9941.2009.05-016

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title = "Molecular dynamics simulation of isotherm and elastic properties of HMX",

abstract = "The isotherms and elastic properties of β-HMX crystals were calculated through molecular simulations in NPT ensemble using COMPASS force field. The isotherms of β-HMX simulated were in reasonable agreement with experiments. The pressure-induced changes of the lattice parameters showed the anisotropic compression of β-HMX. The bulk modulus K0 and its pressure derivative K′0 were obtained by fitting the isotherms to different equations of state. However, the values of K0 and K′0 obtained from the isotherm are sensitive to the fitting forms of equations of state. The elastic constants and modulus were calculated by statistic analysis mode at different pressures in the range of 0~27 GPa. Cauchy pressure C12-C44 and G/K ratios were also calculated which indicated that β-HMX would become harder as the pressure increased, and as well the β-HMX elastic property transformed from brittleness to ductibility.",

keywords = "Elastic property, Engineering mechanics, Isotherm, Molecular dynamics, β-HMX",

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AU - Shi, Yi Ding

AU - Huang, Feng Lei

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AB - The isotherms and elastic properties of β-HMX crystals were calculated through molecular simulations in NPT ensemble using COMPASS force field. The isotherms of β-HMX simulated were in reasonable agreement with experiments. The pressure-induced changes of the lattice parameters showed the anisotropic compression of β-HMX. The bulk modulus K0 and its pressure derivative K′0 were obtained by fitting the isotherms to different equations of state. However, the values of K0 and K′0 obtained from the isotherm are sensitive to the fitting forms of equations of state. The elastic constants and modulus were calculated by statistic analysis mode at different pressures in the range of 0~27 GPa. Cauchy pressure C12-C44 and G/K ratios were also calculated which indicated that β-HMX would become harder as the pressure increased, and as well the β-HMX elastic property transformed from brittleness to ductibility.

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Molecular dynamics simulation of isotherm and elastic properties of HMX

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Keywords

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