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Part A: Materials Science

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

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Pages 424-440 | Received 06 Jun 2014, Accepted 19 Dec 2014, Published online: 04 Feb 2015

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M. J. Cawkwell, N. Mohan, Milovan Zecevic, D. J. Luscher & K. J. Ramos. (2022) Structure and properties of dislocations and the twin boundary on (101) in β-cyclotetramethylene tetranitramine. Philosophical Magazine 102:11, pages 977-992.
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M. J. Cawkwell, N. Mohan, D. J. Luscher & K. J. Ramos. (2019) Dissociation of ⟨111⟩ dislocations on {11¯0} in pentaerythritol tetranitrate. Philosophical Magazine 99:9, pages 1079-1089.
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Nithin Mathew, Matthew P. Kroonblawd, Tommy Sewell & Donald L. Thompson. (2018) Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations. Molecular Simulation 44:8, pages 613-622.
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Mustafa S. Hamad, Catherine Boissier, Victor M. Calo, Julian D. Gale, Sten O. Nilsson Lill, Gordon M. Parkinson & Andrew L. Rohl. (2023) Quasi-static deformation simulations of molecular crystals. CrystEngComm 25:7, pages 1159-1174.
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Puhan Zhao, Dilki Perera & Tommy Sewell. (2022) Molecular Dynamics Predictions of Shock‐Induced Pore Collapse in (010)‐Oriented β ‐HMX: Effects of Sample Thickness and Transverse Orientation, and Run‐To‐Run Variability among Statistically Equivalent Samples . Propellants, Explosives, Pyrotechnics 47:8.
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Paul Lafourcade, Jean‐Bernard Maillet, Nicolas Bruzy & Christophe Denoual. (2022) Elastic Anisotropy of 1,3,5‐Triamino‐2,4,6‐Trinitrobenzene as a Function of Temperature and Pressure: A Molecular Dynamics Study. Propellants, Explosives, Pyrotechnics 47:8.
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Matthew P Kroonblawd, Brad A Steele, Matthew D Nelms, Laurence E Fried & Ryan A Austin. (2021) Anisotropic strength behavior of single-crystal TATB. Modelling and Simulation in Materials Science and Engineering 30:1, pages 014004.
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Ran Ma, WaiChing Sun & Catalin R. Picu. (2021) Atomistic-model informed pressure-sensitive crystal plasticity for crystalline HMX. International Journal of Solids and Structures 232, pages 111170.
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Puhan Zhao, Matthew P. Kroonblawd, Nithin Mathew & Tommy Sewell. (2021) Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene. The Journal of Physical Chemistry C 125:41, pages 22747-22765.
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Matthew P. Kroonblawd, Brenden W. Hamilton & Alejandro Strachan. (2021) Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots. The Journal of Physical Chemistry C 125:37, pages 20570-20582.
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Brad A. Steele, Elissaios Stavrou, Vitali B. Prakapenka, Matthew P. Kroonblawd & I-Feng W. Kuo. (2020) High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity. The Journal of Physical Chemistry A 124:50, pages 10580-10591.
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Puhan Zhao, Sangyup Lee, Tommy Sewell & H. S. Udaykumar. (2020) Tandem Molecular Dynamics and Continuum Studies of Shock‐Induced Pore Collapse in TATB. Propellants, Explosives, Pyrotechnics 45:2, pages 196-222.
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Brad A. Steele, Samantha M. Clarke, Matthew P. Kroonblawd, I-Feng W. Kuo, Philip. F. Pagoria, Sergey N. Tkachev, Jesse S. Smith, Sorin Bastea, Laurence E. Fried, Joseph M. Zaug, Elissaios Stavrou & Oliver Tschauner. (2019) Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Applied Physics Letters 114:19.
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Paul Lafourcade, Christophe Denoual & Jean-Bernard Maillet. (2019) Mesoscopic constitutive law with nonlinear elasticity and phase transformation for the twinning-buckling of TATB under dynamic loading. Physical Review Materials 3:5.
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Paul Lafourcade, Christophe Denoual & Jean-Bernard Maillet. (2018) Irreversible Deformation Mechanisms for 1,3,5-Triamino-2,4,6-Trinitrobenzene Single Crystal through Molecular Dynamics Simulations. The Journal of Physical Chemistry C 122:26, pages 14954-14964.
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Kaushik Joshi & Santanu Chaudhuri. (2018) Hot Spot Interaction with Hydroxyl-Terminated Polybutadiene Binder in Energetic Composites. The Journal of Physical Chemistry C 122:26, pages 14434-14446.
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Darby Luscher, John Yeager, Bjørn Clausen, Sven Vogel, Amanda Higginbotham Duque & Donald Brown. (2017) Using Neutron Diffraction to Investigate Texture Evolution During Consolidation of Deuterated Triaminotrinitrobenzene (d-TATB) Explosive Powder. Crystals 7:5, pages 138.
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Paul Lafourcade, Christophe Denoual & Jean-Bernard Maillet. (2017) Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6-trinitrobenzene Single Crystal. The Journal of Physical Chemistry C 121:13, pages 7442-7449.
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Hang Fan, Yao Long, Ling Ding, Jun Chen & Fu-De Nie. (2017) A theoretical study of elastic anisotropy and thermal conductivity for TATB under pressure. Computational Materials Science 131, pages 321-332.
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Pavel A. Pokatashkin, Pavel Yu. Korotaev & Alexei V. Yanilkin. (2017) Amorphization in -boron: A molecular dynamics study . Physical Review B 95:6.
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Matthew P. Kroonblawd, Nithin Mathew, Shan Jiang & Thomas D. Sewell. (2016) A generalized crystal-cutting method for modeling arbitrarily oriented crystals in 3D periodic simulation cells with applications to crystal–crystal interfaces. Computer Physics Communications 207, pages 232-242.
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Matthew P. Kroonblawd & Thomas D. Sewell. (2016) Anisotropic Relaxation of Idealized Hot Spots in Crystalline 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB). The Journal of Physical Chemistry C 120:31, pages 17214-17223.
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Mathieu Guerain, Alexandre Forzy, Alexandre Lecardeur & Hervé Trumel. (2016) Structural Defect Evolution of TATB‐Based Compounds Induced by Processing Operations and Thermal Treatments. Propellants, Explosives, Pyrotechnics 41:3, pages 494-501.
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Matthew P. Kroonblawd & Thomas D. Sewell. (2015) 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. Propellants, Explosives, Pyrotechnics 41:3, pages 502-513.
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Nithin Mathew & Thomas D. Sewell. (2016) Nanoindentation of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene: A Molecular Dynamics Study. The Journal of Physical Chemistry C 120:15, pages 8266-8277.
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Matthew P. Kroonblawd, Thomas D. Sewell & Jean-Bernard Maillet. (2016) Characteristics of energy exchange between inter- and intramolecular degrees of freedom in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals. The Journal of Chemical Physics 144:6.
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