Detection of plasticity mechanisms in molecular dynamics: Application to TATB single crystal
- Lafourcade, Paul; Denoual, Christophe; Maillet, Jean-Bernard
-
SHOCK COMPRESSION OF CONDENSED MATTER - 2017: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings
https://doi.org/10.1063/1.5045038
|
conference
|
January 2018 |
Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6-trinitrobenzene Single Crystal
|
journal
|
March 2017 |
Molecular Dynamics Simulation of Liquid Water: Hybrid Density Functionals †
|
journal
|
March 2006 |
Hydrostatic Compression Curve for Triamino-Trinitrobenzene Determined to 13.0 GPa with Powder X-Ray Diffraction
|
journal
|
August 2008 |
Generalized stacking fault energies in the basal plane of triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)
|
journal
|
January 2015 |
Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations
|
journal
|
June 2014 |
Use of Electron Diffraction and High-Resolution Imaging To Explain Why the Non-dipolar 1,3,5-Triamino-2,4,6-trinitrobenzene Displays Strong Powder Second Harmonic Generation Efficiency
|
journal
|
September 1997 |
Tandem Molecular Dynamics and Continuum Studies of Shock‐Induced Pore Collapse in TATB
|
journal
|
November 2019 |
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
|
journal
|
March 1977 |
Constituent properties of HMX needed for mesoscale simulations
|
journal
|
March 2002 |
On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality
|
journal
|
July 2004 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
|
journal
|
March 1995 |
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
|
journal
|
January 2011 |
Free Energy Based Equation of State for Pentaerythritol Tetranitrate
|
journal
|
December 2016 |
Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)
|
journal
|
August 2013 |
Growth of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) I. Anisotropic thermal expansion
|
journal
|
March 1979 |
Equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene up to 66 GPa
|
journal
|
December 2017 |
Computational Investigation on the Desensitizing Mechanism of Graphite in Explosives versus Mechanical Stimuli: Compression and Glide
|
journal
|
June 2007 |
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
|
journal
|
April 2005 |
Equations of state for energetic materials from density functional theory with van der Waals, thermal, and zero-point energy corrections
|
journal
|
December 2010 |
Predicting the binding energies of H-bonded complexes: A comparative DFT study
|
journal
|
January 1999 |
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration
|
journal
|
May 2015 |
The crystal structure of 1,3,5-triammo-2,4,6-trimtrobenzene
|
journal
|
December 1994 |
Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations
|
journal
|
October 1983 |
Nanoindentation of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene: A Molecular Dynamics Study
|
journal
|
April 2016 |
“Stubborn” triaminotrinitrobenzene: Unusually high chemical stability of a molecular solid to 150 GPa
|
journal
|
November 2011 |
Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation
|
journal
|
May 1999 |
A unified formulation of the constant temperature molecular dynamics methods
|
journal
|
July 1984 |
Infrared study of 1,3,5-triamino-2,4,6-trinitrobenzene under high pressure
|
journal
|
August 2007 |
Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)
|
journal
|
May 2019 |
High temperature and high pressure equation of state of gold
|
journal
|
March 2010 |
Intermolecular Forces and Molecular Dynamics Simulation of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry Adapted Perturbation Theory
|
journal
|
April 2013 |
Ring Closure Mediated by Intramolecular Hydrogen Transfer in the Decomposition of a Push−Pull Nitroaromatic: TATB
|
journal
|
July 2000 |
Multichannel collimator for structural investigation of liquids and amorphous materials at high pressures and temperatures
|
journal
|
October 2002 |
Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals
|
journal
|
November 2014 |
Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory
|
journal
|
June 2015 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
|
journal
|
July 1996 |
Crystal State of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB) Undergoing Thermal Cycling Process
|
journal
|
June 2010 |
Advanced flat top laser heating system for high pressure research at GSECARS: application to the melting behavior of germanium
|
journal
|
September 2008 |
Ruby under pressure
|
journal
|
June 2008 |
First principles phonon calculations in materials science
|
journal
|
November 2015 |
Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)
|
journal
|
March 2010 |
Vibrational and thermodynamic properties of β-HMX: A first-principles investigation
|
journal
|
May 2011 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
|
journal
|
April 1999 |
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
|
journal
|
March 1999 |
First-principles study of structural, elastic, and electronic properties of triclinic TATB under different pressures
|
journal
|
January 2019 |
Ab Initio Study of Compressed 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane (HMX), Cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12-Hexanitrohexaazaisowurzitane (CL-20), 2,4,6-Trinitro-1,3,5-benzenetriamine (TATB), and Pentaerythritol Tetranitrate (PETN)
|
journal
|
February 2007 |
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
|
journal
|
December 2009 |
Vibrational and thermal properties of β-HMX and TATB from dispersion corrected density functional theory
- Landerville, Aaron C.; Oleynik, Ivan I.
-
SHOCK COMPRESSION OF CONDENSED MATTER - 2015: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings
https://doi.org/10.1063/1.4971541
|
conference
|
January 2017 |
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
|
journal
|
November 2007 |
Hydrostatic and uniaxial compression studies of 1,3,5-triamino- 2,4,6-trinitrobenzene using density functional theory with van der Waals correction
|
journal
|
June 2010 |
Anisotropy in surface-initiated melting of the triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene: A molecular dynamics study
|
journal
|
September 2015 |
A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene as a function of pressure and temperature
|
journal
|
December 2009 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
|
journal
|
January 2006 |
Shock Hugoniot measurements of single-crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) compressed to 83 GPa
|
journal
|
May 2020 |
π-Stacked Interactions in Explosive Crystals: Buffers against External Mechanical Stimuli
|
journal
|
July 2008 |
Constant pressure molecular dynamics algorithms
|
journal
|
September 1994 |
The vibrational, thermodynamic and mechanical properties of four types HMX based on the first-principles study
|
journal
|
May 2020 |
Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure
|
journal
|
November 2011 |
cp2k: atomistic simulations of condensed matter systems
- Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
-
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
https://doi.org/10.1002/wcms.1159
|
journal
|
June 2013 |