A theoretical study of elastic anisotropy and thermal conductivity for TATB under pressure

Fan, Hang; Long, Yao; Ding, Ling; Chen, Jun; Nie, Fude

doi:10.1016/j.commatsci.2017.01.020

Cited by 23 publications

(25 citation statements)

References 53 publications

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“…21 A monoclinic polymorph, also layered, has been reported recently at room temperature for pressures greater than 4 GPa. 22 The high degree of structural anisotropy leads to significant anisotropy in the mechanical, [23][24][25][26][27][28][29][30][31][32][33][34] thermal, [35][36][37][38][39][40][41][42][43][44][45][46][47] and spectroscopic 21 properties of the substance. See Figure 1 for a view of a TATB crystal and additional information pertinent to the shock simulation geometry and crystal orientations studied here (detailed below).…”

Section: Introductionmentioning

confidence: 99%

Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)

Zhao

Kroonblawd²,

Mathew³

et al. 2021

Preprint

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All-atom molecular dynamics simulations were used to study shock wave loading in oriented single crystals of the highly anisotropic triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). The crystal structure consists of planar hydrogen-bonded sheets of individually planar TATB molecules that stack into graphitic-like layers. Shocks were studied for seven systematically prepared crystal orientations with limiting cases that correspond to shock propagation exactly perpendicular and exactly parallel to the graphitic-like layers. The simulations were performed for initially defect-free crystals using a reverse-ballistic configuration that generates explicit, supported shocks. Final longitudinal stress components are between »8.5 GPa and »10.5 GPa for the 1.0 km s<sup>-1</sup> impact speed studied. Orientation-dependent properties are reported including shock speeds, stresses, temperatures, compression ratios, and local material strain rates. Spatio-temporal maps of the temperature, stress tensor, material flow, and molecular orientations reveal complicated processes that arise for specific shock directions. The results indicate that TATB shock response is highly sensitive to crystal orientation, with significant qualitative differences for the time evolution of the stress tensor and temperature, elastic/inelastic compression response, defect formation and growth, critical von Mises stress, and strain rates during shock rise that span nearly an order of magnitude. A variety of inelastic deformation mechanisms are identified, ranging from crumpling of graphitic-like layers to dislocation-mediated plasticity to intense shear strain localization. To our knowledge, these are the first systematic MD simulations and analysis of explicit shock wave propagation along non-trivial crystal directions in a triclinic molecular crystal.

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Section: Introductionmentioning

confidence: 99%

Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)

Zhao

Kroonblawd²,

Mathew³

et al. 2021

Preprint

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“…In the last decade, molecular dynamics (MD) simulations proved to be a good alternative to fill the gap between experimental results and what is needed to build a reliable mesoscopic model that would allow characterizing the TATB mechanical behavior as a function of temperature and pressure, outside the 300 K isotherm generally considered in experiments. TATB EOS have been computed through classical MD simulations and ab-initio in the past [9,11,12,13,14,15] and were in good agreement with experiments. Elastic constants have also been computed [9,16,15,11,12,13,14] over restrained ranges of temperature and pressure, but could not be verified against experimental results, not available at this time.…”

mentioning

confidence: 56%

“…TATB EOS have been computed through classical MD simulations and ab-initio in the past [9,11,12,13,14,15] and were in good agreement with experiments. Elastic constants have also been computed [9,16,15,11,12,13,14] over restrained ranges of temperature and pressure, but could not be verified against experimental results, not available at this time. Various numerical studies focused on TATB thermal and chemical properties [17,18,19], as well as on the identification and characterization of its deformation mechanisms [13,20,2,3,21,15,22].…”

mentioning

confidence: 56%

Elastic anisotropy of 1,3,5-Triamino-2,4,6-Trinitrobenzene as a function of temperature and pressure: A Molecular Dynamics study

Lafourcade¹,

Maillet²,

Bruzy³

et al. 2022

Preprint

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The equation of state of the triclinic compound 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as well as its second-order isothermal elastic tensor were computed through classical molecular dynamics simulations under various temperature and pressure conditions. Hydrostatic pressures similar to previous diamond anvil cell experiments were imposed within the range [0,66] GPa and temperatures chosen between 100 and 900 K in conjunction with the most recent version of an all-atom fully-flexible molecule force field. The isothermal elastic constants were computed using the generalized Hooke's law by fitting Cauchy stress vs. linear strain curves. Along isobaric pathways, TATB single crystal stiffness is found to undergo linear softening, less pronounced at high pressure, while maintaining its elastic anisotropy. On the other hand, along an isothermal pathways, a non-linear increase is observed in the elastic constants with a significant decrease in anisotropy. Towards a precise mesoscopic modeling of TATB single crystal mechanical behavior, we provide "ready to plug-in" analytical formulations of the P,V,T equation of state and pressure-temperature dependent non-linear elasticity.

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“…The calculated us-up data also show a good agreement with experimental observations. Pseudo particle velocity and pseudo shock velocity are related by a linear relation [47], which is a Hugoniot EOS: . Figure 5a shows a PV isotherm of the PBX (95% HMX: 5% Estane) compared with experimental and other previous simulation data [48][49][50][51][52].…”

Section: Justification Of Modelmentioning

confidence: 99%

“…The calculated u s -u p data also show a good agreement with experimental observations. Pseudo particle velocity u p and pseudo shock velocity u s are related by a linear relation [47], which is a Hugoniot EOS:…”

Section: Justification Of Modelmentioning

confidence: 99%

Material Point Method Simulation of the Equation of State of Polymer-Bonded Explosive under Impact Loading at Mesoscale

Zhang

Sang

et al. 2020

Processes

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Mesoscale simulation using the material point method (MPM) was conducted to study the pressure–volume (PV) variations of Octahydro-1,3,5,7-Tetranitro-1,2,3,5-Tetrazocine (HMX)/Estane polymer-bonded explosive (PBX) under impact loading. The PV isotherms and Hugoniot data were calculated for the different porosities and binder volume fractions. The PV isotherms were used to determine the parameters for the Birch– Murnaghan equation of state (EOS) for the PBX. From the EOS, the isothermal bulk modulus (K0) and its pressure derivative (K′0) were calculated. Additionally, the pseudo particle velocity and pseudo shock velocity variations were used to obtain the bulk wave speed c and dimensionless coefficient s for the Mie–Grüneisen EOS. The simulations provide an alternative approach for determining an EOS that is consistent with experimental observations.

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A theoretical study of elastic anisotropy and thermal conductivity for TATB under pressure

Cited by 23 publications

References 53 publications

Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)

Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)

Elastic anisotropy of 1,3,5-Triamino-2,4,6-Trinitrobenzene as a function of temperature and pressure: A Molecular Dynamics study

Material Point Method Simulation of the Equation of State of Polymer-Bonded Explosive under Impact Loading at Mesoscale

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