Document Type
Article
Publication Date
5-13-2019
Publication Title
Applied Physics Letters
Publisher
AIP Publishing
Volume
114
Issue
19
First page number:
1
Last page number:
5
Abstract
Determining the unreacted equation of state of 1,3, 5-triamino-2,4,6-trinitrobenzene (TATB) is challenging because it exhibits low crystal symmetry and low X-ray scattering strength. Here, we present the first high-pressure single-crystal X-ray diffraction (SXD) study of this material. Our SXD results reveal a previously unknown transition to a monoclinic phase above 4 GPa. No abrupt change of the volume occurs but the compressibility changes. Concomitant first principles evolutionary crystal structure prediction USPEX calculations confirm this transition and show that it involves a pressure-induced in-plane shift of the layers of TATB molecules with respect to the ambient-pressure phase.
Disciplines
Geochemistry | Physical Chemistry | Radiochemistry
File Format
File Size
1.740 KB
Language
English
Repository Citation
Steele, B. A.,
Clarke, S. M.,
Kroonblawd, M. P.,
Kuo, I. W.,
Pagoria, P. F.,
Tkachev, S. N.,
Smith, J. S.,
Bastea, S.,
Fried, L. E.,
Zaug, J. M.,
Stavrou, E.,
Tschauner, O.
(2019).
Pressure-Induced Phase Transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB).
Applied Physics Letters, 114(19),
1-5.
AIP Publishing.
http://dx.doi.org/10.1063/1.5091947