Published April 2007
| Version v1
Journal article
Crystal structure of the TATB crystal under high pressure
- 1. Institute of Earthquake Science China Earthquake Administration, Beijing (China)
- 2. College of Advanced Science and Technology and State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams, Dalian Univ. of Technology, Dalian (China)
- 3. Beijing Inst. of Spacecraft Environment Engineering, Beijing (China)
- 4. Shenyang Normal Univ., Shenyang (China). College of Physical Science and Technology
- 5. Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang (China)
- 6. Shanghai Jiaotong Univ., Shanghai (China). Dept. of Bioinformatics
Description
Using density functional theory, within the local density approximation (LDA) and the generalized gradient approximation (GGA), we have studied the structural properties of crystal TATB under hydrostatic pressure up to 7 GPa. The P-V curve of LDA calculations is in good agreement with the experimental data. In contrast, GGA calculations predicted a larger lattice constant and unit cell volume than experiment under lower pressure and predicted a smaller ones under higher pressure. (authors)
Additional details
Publishing Information
- Journal Title
- Journal of Atomic and Molecular Physics
- Journal Volume
- 24
- Journal Issue
- 2
- Journal Page Range
- p. 291-297
- ISSN
- 1000-0364
INIS
- Country of Publication
- China
- Country of Input or Organization
- China
- INIS RN
- 39043791
- Subject category
- S36: MATERIALS SCIENCE;
- Resource subtype / Literary indicator
- Numerical Data
- Descriptors DEI
- APPROXIMATIONS; COMPARATIVE EVALUATIONS; CRYSTAL STRUCTURE; CRYSTALS; DENSITY; DENSITY FUNCTIONAL METHOD; DIAGRAMS; EXPERIMENTAL DATA; LATTICE PARAMETERS; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; TATB
- Descriptors DEC
- CALCULATION METHODS; CHEMICAL EXPLOSIVES; DATA; EVALUATION; EXPLOSIVES; INFORMATION; NUMERICAL DATA; PHYSICAL PROPERTIES; PRESSURE RANGE; VARIATIONAL METHODS
Optional Information
- Notes
- 5 figs., 3 tabs., 28 refs.