First-principles study of structural, elastic, and electronic properties of triclinic TATB under different pressures

Qin, Han; Yan, Baoluo; Zhong, Mi; Jiang, Cheng-Lu; Liu, Fusheng; Tang, Bin; Liu, Qi‐Jun

doi:10.1016/j.physb.2018.10.003

Cited by 32 publications

(25 citation statements)

References 40 publications

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“…The TATB filler is a widely studied explosive with both its adhesive and mechanical properties reported in the literature (e.g. Qin et al, 2019, Xiao et al, 2005, Gee et al, 2007. TATB has a crystalline structure and under high shear forces fracture may initiate at planes of preferred slip.…”

Section: Materials and Experimental Methodsmentioning

confidence: 99%

Hierarchical multi-scale models for mechanical response prediction of highly filled elastic–plastic and viscoplastic particulate composites

Li-Mayer

Lewis

Connors

et al. 2020

Computational Materials Science

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Though a vast amount of literature can be found on modelling particulate reinforced composites and suspensions, the treatment of such materials at very high volume fractions (>90 %), typical of high performance energetic materials, remains a challenge. The latter is due to the very wide particle size distribution needed to reach such a high value of . In order to meet this challenge, multiscale models that can treat the presence of particles at various scales are needed. This study presents a novel hierarchical multiscale method for predicting the effective properties of elasto-viscoplastic polymeric composites at high . Firstly, simulated microstructures with randomly packed spherical inclusions in a polymeric matrix were generated. Homogenised properties predicted using the finite element (FE) method were then iteratively passed in a hierarchical multi-scale manner as modified matrix properties until the desired filler was achieved. The validated hierarchical model was then applied to a real composite with microstructures reconstructed from image scan data, incorporating cohesive elements to predict debonding of the filler particles and subsequent catastrophic failure.The predicted behaviour was compared to data from uniaxial tensile tests. Our method is applicable to the prediction of mechanical behaviour of any highly filled composite with a non-linear matrix, arbitrary particle filler shape and a large particle size distribution, surpassing limitations of traditional analytical models and other published computational models.

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Section: Materials and Experimental Methodsmentioning

confidence: 99%

Hierarchical multi-scale models for mechanical response prediction of highly filled elastic–plastic and viscoplastic particulate composites

Li-Mayer

Lewis

Connors

et al. 2020

Computational Materials Science

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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 subscripts V and R represent the Voigt approximation 29 and Reuss approximation 30 , respectively. For monoclinic structure, they can be calculated using the following equation 31 :…”

Section: Resultsmentioning

confidence: 99%

First-principles study on the physical properties of monoclinic MgCO 3 under high pressure

Liu

Sun

Zhang

et al. 2022

Preprint

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The first-principles calculations based on density functional theory with projector-augmented wave are used to study the physical properties of monoclinic MgCO3 at lower mantle conditions. The results show that the phase transition pressure of rhombohedral MgCO3(magnesite) to monoclinic MgCO3 is between 72–79 GPa in the temperature range of the mantle. The equation of state for monoclinic MgCO3 agrees well with recent experimental results. The elastic constants of monoclinic MgCO3 are consistent with the latest theoretical results. The elastic modulus of monoclinic MgCO3, especially its shear modulus, exhibits a nonlinear pressure dependence, leading to a significant nonlinear pressure dependence of the small elastic anisotropy and the small wave velocity anisotropy, which is why carbide minerals may not be detected in the deep mantle. The thermodynamic properties of monoclinic MgCO3 at high temperature and high pressure are predicted using the Debye-Grüneisen model.

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First-principles study of structural, elastic, and electronic properties of triclinic TATB under different pressures

Cited by 32 publications

References 40 publications

Hierarchical multi-scale models for mechanical response prediction of highly filled elastic–plastic and viscoplastic particulate composites

Hierarchical multi-scale models for mechanical response prediction of highly filled elastic–plastic and viscoplastic particulate composites

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

First-principles study on the physical properties of monoclinic MgCO 3 under high pressure

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