Add to ORKGThis paper presents results of first-principles density functional calculations of the equation of state (EOS) of PETN-I and beta-HMX. The isotropic EOS for hydrostatic compression has been extended to include uniaxial compressions in the [100], [010], [001], [110], [101], [011], and [111] directions up to compression ratio V/V0 = 0.70. Equilibrium properties, including lattice parameters and elastic constants, as well as hydrostatic EOS are in good agreement with available experimental data. The shear stresses of uniaxially compressed PETN-I and beta-HMX have been evaluated and their behavior as a function of compression ratio has been used to make predictions of shock sensitivity of these EMs. A comparison of predicted sensitivities with ...
Journal ArticleAtomistic simulations were used to calculate the isothermal elastic properties for b-...
Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate (TKX-50) is a newly synthesized energetic mater...
Journal ArticleMolecular dynamics simulations using a recently developed quantum chemistry-based ato...
First-principles density functional theory calculations have been performed to obtain constitutive r...
First-principles density functional theory (DFT) calculations have been used to obtain the constitut...
First-principles density functional theory calculations were performed on a number of important ener...
First-principles calculations employing density functional theory (DFT) were performed on the energe...
We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compress...
An understanding of the atomic-scale features of chemical and physical processes taking place behind...
Constitutive relationships in the crystalline energetic material alpha-cyclotrimethylenetrinitramine...
Atomistic molecular dynamics simulations have been used to calculate isothermal elastic properties f...
We develop a physical model to describe the phonon density of states for octahydro-1,3,5,7-tetranitr...
All-electron calculations of the hydrostatic compression of pentaerythritol tetranitrate C(CH2ONO2)4...
We report here the predictions on anisotropy of shock sensitivity and of chemical process initiation...
A series of experiments have been performed to probe the mechanical response of two HMX based plasti...
Journal ArticleAtomistic simulations were used to calculate the isothermal elastic properties for b-...
Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate (TKX-50) is a newly synthesized energetic mater...
Journal ArticleMolecular dynamics simulations using a recently developed quantum chemistry-based ato...
First-principles density functional theory calculations have been performed to obtain constitutive r...
First-principles density functional theory (DFT) calculations have been used to obtain the constitut...
First-principles density functional theory calculations were performed on a number of important ener...
First-principles calculations employing density functional theory (DFT) were performed on the energe...
We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compress...
An understanding of the atomic-scale features of chemical and physical processes taking place behind...
Constitutive relationships in the crystalline energetic material alpha-cyclotrimethylenetrinitramine...
Atomistic molecular dynamics simulations have been used to calculate isothermal elastic properties f...
We develop a physical model to describe the phonon density of states for octahydro-1,3,5,7-tetranitr...
All-electron calculations of the hydrostatic compression of pentaerythritol tetranitrate C(CH2ONO2)4...
We report here the predictions on anisotropy of shock sensitivity and of chemical process initiation...
A series of experiments have been performed to probe the mechanical response of two HMX based plasti...
Journal ArticleAtomistic simulations were used to calculate the isothermal elastic properties for b-...
Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate (TKX-50) is a newly synthesized energetic mater...
Journal ArticleMolecular dynamics simulations using a recently developed quantum chemistry-based ato...