Generalized stacking fault energies in the basal plane of triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

Mathew, Nithin; Sewell, Thomas D.

doi:10.1080/14786435.2015.1006706

Cited by 40 publications

(94 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Analogous reasoning can be made concerning the shear coefficients (C 44 , C 55 , and C 66 ) and the dilatation ones (C 12 , C 13 , and C 23 ), which are in agreement with our measures that give C 66 ≫ C 44 , C 55 and C 12 ≫ C 13 , C 23 . Furthermore, elastic constants have been computed by Mathew et al 5 and Bedrov et al 2 through hybrid MD−Monte Carlo simulations using the Parrinello−Rahman strain fluctuation formula. 37 Overall, the same anisotropy was observed and the results are in good agreement even if an higher value for C 33 was obtained in our case.…”

Section: Elastic Tensor In Pressure Andmentioning

confidence: 99%

“…The γ-surface is a potential energy calculated by prescribing a gliding f along the dense plane of a perfect crystal. In order to minimize the energy, an additional relaxation is usually considered in the direction perpendicular to the gliding surface (see ref 5 for a γ-surface in TATB at 0 K). Because of this relaxation, and consistently with common practices that use γ-surface to calculate dislocation core structure without thermal activation, this potential is calculated at 0 K only.…”

Section: Elastic Tensor In Pressure Andmentioning

confidence: 99%

“…They predicted for the first time TATB elastic constants and crystal structure evolution in T and P. This force field was modified by Kroonblawd and Sewell 3,4 and used to investigate the thermal behavior of TATB and more recently to obtain the first generalized stacking fault surface and to explore the mechanisms of deformation under nanoindentation. 5 Instead of the Ewald summation for the computation of longrange electrostatic interactions, the Reaction Field 25−27 approximation with a 13 Å cutoff and 100.0 for the dielectric constant ε was used. A Langevin thermostat was used with a damping constant set to 1.0 ps.…”

Section: Microscopic Approachmentioning

confidence: 99%

“…Indeed, the strong intramolecular hydrogen bonding between atoms of adjacent nitro and amino groups and the hydrogen bonding between molecules within the basal plane layers contrast with interplanar interactions, governed by weak van der Waals forces. These two types of interactions imply anisotropic thermal and mechanical properties, as suggested by estimations of the second order elastic tensor, 2,5 which predict longitudinal celerity 20 times faster for the [100] and [010] directions compared to [001].…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6-trinitrobenzene Single Crystal

2017

View full text Add to dashboard Cite

is an open access repository that collects the work of Arts et Métiers ParisTech researchers and makes it freely available over the web where possible. ABSTRACT: The dislocation core structures and elastic properties of the insensitive energetic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) are investigated as a function of pressure and temperature. A new method is proposed to compute the generalized stacking fault surfaces (noted γ-surfaces) and the complete second-order elastic tensor at finite temperature through molecular dynamics (MD) simulations. The energy landscapes in the two glide planes are shown to be similar between 0 and 300 K, thus leading to almost no modification on the dislocation evolution. A spreading of the dislocation cores over a hundred Burgers vectors is observed along the [100] and [010] directions for the edge and screw dislocations at 0 and 300 K, showing that dislocations should exhibit a very low friction for these glide systems at ambient pressure. For pressures varying between 0 and 10 GPa, the γ-surfaces' energy barriers that drive the width of partial dislocations follow the increase of shear elastic constants within the considered glide planes, thus limiting the changes of the dislocation core structure.

show abstract

Section: Elastic Tensor In Pressure Andmentioning

confidence: 99%

Section: Elastic Tensor In Pressure Andmentioning

confidence: 99%

Section: Microscopic Approachmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6-trinitrobenzene Single Crystal

2017

View full text Add to dashboard Cite

show abstract

“…This study extends in situ neutron diffraction measurements during deformation to materials with triclinic crystal structure. Furthermore, such in situ deformation studies to characterize active deformation mechanisms may produce data for comparison to simulated defect structures such as in Mathew and Sewell [24].…”

Section: Introductionmentioning

confidence: 99%

Using Neutron Diffraction to Investigate Texture Evolution During Consolidation of Deuterated Triaminotrinitrobenzene (d-TATB) Explosive Powder

et al. 2017

View full text Add to dashboard Cite

Triaminotrinitrobenzene (TATB) is a highly anisotropic molecular crystal used in several plastic-bonded explosive (PBX) formulations. A complete understanding of the orientation distribution of TATB particles throughout a PBX charge is required to understand spatially variable, anisotropic macroscale properties of the charge. Although texture of these materials can be measured after they have been subjected to mechanical or thermal loads, measuring texture evolution in situ is important in order to identify mechanisms of crystal deformation and reorientation used to better inform thermomechanical models. Neutron diffraction measurements were used to estimate crystallographic reorientation while deuterated TATB (d-TATB) powder was consolidated into a cylindrical pellet via a uniaxial die-pressing operation at room temperature. Both the final texture of the pressed pellet and the in situ evolution of texture during pressing were measured, showing that the d-TATB grains reorient such that (001) poles become preferentially aligned with the pressing direction. A compaction model is used to predict the evolution of texture in the pellet during the pressing process, finding that the original model overpredicted the texture strength compared to these measurements. The theory was extended to account for initial particle shape and pore space, bringing the results into good agreement with the data.

show abstract

Predicted Anisotropic Thermal Conductivity for Crystalline 1,3,5‐Triamino‐2,4,6‐trinitobenzene (TATB): Temperature and Pressure Dependence and Sensitivity to Intramolecular Force Field Terms

Kroonblawd

Sewell

2015

Propellants Explo Pyrotec

Self Cite

View full text Add to dashboard Cite

[a] 1IntroductionCharacterizationo fe nergy transport processes in molecular materials usinga ll-atom molecular dynamics( MD) simulations provides anecessaryand physical basis for the prediction and understanding of experimentally undetermined properties [1][2][3][4][5][6][7],m any of whicha re needed for the parameterization of the kinds of continuum-based mesoscale engineeringm odels widely used to simulate energetic materials [8][9][10][11][12][13][14][15]. Accurate predictionsf or anisotropic bulk material properties such as the thermal conductivity and rate coefficientsf or energyt ransfer processes are necessary if parameterized models are to yield reliable predictions for dynamic processes such as shock loading [9][10][11][12][14][15][16][17][18],h ot spot formation and relaxation [9-12, 14, 15, 19],a nd initiation of chemistry [11,14,19].R ecentM D-based predictions for the thermal conductivity of the insensitivem olecular crystalline explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) revealed significanta nisotropy for energy transport at T = 300 Ka nd P = 0.0 GPa [6,7].( Here and for all subsequent instances, pressures reported as 0.0 GPa formally correspond to 1atm, which is 0.0 GPa within the precision of our calculations.) Many other thermomechanical properties of TATB crystala lso exhibit significant anisotropy [20][21][22][23][24][25][26]. Anisotropy in TATB crystal physical properties is thought to be ac onsequence of the crystal packings tructure, which is triclinic and exhibits al ayered structure, wherein nearly planar TATB molecules form planar single-molecule-thick Abstract:T he anisotropic thermal conductivity of the layered molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), an insensitive secondary high explosive, is determined using classicalm olecular dynamics on the P = 0.0 GPa isobar for temperatures 200 K T 700 Ka nd on the T = 300 Ki sotherm for pressures0 .0 GPa P 2.5 GPa. Sensitivity of the predicted( 300 K, 0.0 GPa) conductivity to intramolecular terms in the forcef ield is investigated.T wo conduction directions are considered, one nominally within and the other exactlyp erpendicular to the stackedp lanar single-molecule-thick layers comprising the TATB crystal. The thermal conductivity l(T,P)a long both directionsi s foundt od ecrease approximately as l / 1/T with increasing temperature and increase approximately linearly l / T with increasingp ressure. The temperature dependence is found to be highly anisotropic with nearly twice as large ar eduction in absolutec onductivity within the molecularl ayers (Dl = À0.67 Wm À1 K À1)c ompared to betweent hem (Dl = À0.35 Wm À1 K À1). Anisotropy in the conductivity is predicted to decrease with increasing temperature;t he P = 0.0 GPa conductivity is 68 %g reater within the layers than betweent hem at 200 K, but only 49 %g reater at 700 K. The pressure dependence is also anisotropic, with a5 1% and 76 %i ncrease in conductivity within and between the layers, respectively.P redictedv alues for the conductivity are found t...

show abstract

Generalized stacking fault energies in the basal plane of triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

Cited by 40 publications

References 53 publications

Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6-trinitrobenzene Single Crystal

Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6-trinitrobenzene Single Crystal

Using Neutron Diffraction to Investigate Texture Evolution During Consolidation of Deuterated Triaminotrinitrobenzene (d-TATB) Explosive Powder

Predicted Anisotropic Thermal Conductivity for Crystalline 1,3,5‐Triamino‐2,4,6‐trinitobenzene (TATB): Temperature and Pressure Dependence and Sensitivity to Intramolecular Force Field Terms

Contact Info

Product

Resources

About