426 research outputs found
Anisotropic constitutive relationships in energetic materials: PETN and HMX
This 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 available experimental data has also been performed
First-principles anisotropic constitutive relationships in β-cyclotetramethylene tetranitramine (β-HMX)
First-principles density functional theory calculations have been performed to obtain constitutive relationships in the crystalline energetic material β-cyclotetramethylene tetranitramine (β-HMX). In addition to hydrostatic loading, uniaxial compressions in the directions normal to the {100}, {010}, {001}, {110}, {101}, {011}, and {111} planes have been performed to investigate the anisotropic equation of state (EOS). The calculated lattice parameters and hydrostatic EOS are in reasonable agreement with the available experimental data. The uniaxial compression data show a significant anisotropy in the principal stresses, change in energy, band gap, and shear stresses, which might lead to the anisotropy of the elastic-plastic shock transition and shock sensitivity of β-HMX
Nanoscale Molecular Dynamics Simulaton of Shock Compression of Silicon
We report results of molecular dynamics simulation of shock wave propagation
in silicon in [100], [110], and [111] directions obtained using a classical
environment-dependent interatomic potential (EDIP). Several regimes of
materials response are classified as a function of shock wave intensity using
the calculated shock Hugoniot. Shock wave structure in [100] and [111]
directions exhibit usual evolution as a function of piston velocity. At piston
velocities km/s the shock wave consists of a fast elastic precursor followed by
a slower plastic front. At larger piston velocities the single overdriven
plastic wave propagates through the crystal causing amorphitization of Si.
However, the [110] shock wave exhibits an anomalous materials response at
intermediate piston velocities around km/s which is characterized by the
absence of plastic deformations
Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine
Constitutive relationships in the crystalline energetic material alpha-cyclotrimethylenetrinitramine (alpha-RDX) have been investigated using first-principles density functional theory. The equilibrium properties of alpha-RDX including unit cell parameters and bulk modulus, as well as the hydrostatic equation of state (EOS), have been obtained and compared with available experimental data. The isotropic EOS has been extended to include the anisotropic response of alpha-RDX by performing uniaxial compressions normal to several low-index planes, {100}, {010}, {001}, {110}, {101}, {011}, and {111}, in the Pbca space group. The uniaxial-compression data exhibit a considerable anisotropy in the principal stresses, changes in energy, band gaps, and shear stresses, which might play a role in the anisotropic behavior of alpha-RDX under shock loading
Tin-selenium compounds at ambient and high pressures
SnxSey crystalline compounds consisting of Sn and Se atoms of varying
composition are systematically investigated at pressures from 0 to 100 GPa
using the first-principles evolutionary crystal structure search method based
on density functional theory (DFT). All known experimental phases of SnSe and
SnSe2 are found without any prior input. A second order polymorphic phase
transition from SnSe-Pnma phase to SnSe-Cmcm phase is predicted at 2.5 GPa.
Initially being semiconducting, this phase becomes metallic at 7.3 GPa. Upon
further increase of pressure up to 36.6 GPa, SnSe-Cmcm phase is transformed to
CsCl-type SnSe-Pm3m phase, which remains stable at even higher pressures. A
metallic compound with different stoichiometry, Sn3Se4-I43d, is found to be
thermodynamically stable from 18 GPa to 70 GPa. Known semiconductor tin
diselenide SnSe2-P3m1 phase is found to be thermodynamically stable from
ambient pressure up to 18 GPa. Initially being semiconducting, it experiences
metalization at pressures above 8 GPa
First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate
First-principles density functional theory (DFT) calculations have been used to obtain the constitutive relationships of pentaerythritol tetranitrate (PETN-I), a crystalline energetic material. The isotropic equation of state (EOS) for hydrostatic compression has been extended to include uniaxial compressions in the , , , , , , and crystallographic directions up to a compression ratio of V/V0=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
Molecular dynamics simulations of an anomalous response of diamond to shock compression
We performed molecular dynamics simulations of shock wave propagation in diamond in the [110] crystallographic direction and observed an anomalous response of the material. This regime is characterized by absence of plastic deformation in the intermediate interval of shock wave intensities between shear-deformation and overdriven rehybridization shock wave regimes
High-Pressure Synthesis of a Pentazolate Salt
The pentazolates, the last all-nitrogen members of the azole series, have
been notoriously elusive for the last hundred years despite enormous efforts to
make these compounds in either gas or condensed phases. Here we report a
successful synthesis of a solid state compound consisting of isolated
pentazolate anions N5-, which is achieved by compressing and laser heating
cesium azide (CsN3) mixed with N2 cryogenic liquid in a diamond anvil cell. The
experiment was guided by theory, which predicted the transformation of the
mixture at high pressures to a new compound, cesium pentazolate salt (CsN5).
Electron transfer from Cs atoms to N5 rings enables both aromaticity in the
pentazolates as well as ionic bonding in the CsN5 crystal. This work provides a
critical insight into the role of extreme conditions in exploring unusual
bonding routes that ultimately lead to the formation of novel high nitrogen
content species
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