Pressure-Induced Phase Transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

Authors

Brad A. Steele, Lawrence Livermore National Laboratory
Samantha M. Clarke, Lawrence Livermore National Laboratory
Matthew P. Kroonblawd, Lawrence Livermore National Laboratory
I-Feng W. Kuo, Lawrence Livermore National Laboratory
Philip F. Pagoria, Lawrence Livermore National Laboratory
Sergey N. Tkachev, University of Chicago
Jesse S. Smith, Argonne National Laboratory
Sorin Bastea, Lawrence Livermore National Laboratory
Laurence E. Fried, Lawrence Livermore National Laboratory
Joseph M. Zaug, Lawrence Livermore National Laboratory
Elissaios Stavrou, Lawrence Livermore National LaboratoryFollow
Oliver Tschauner, University of Nevada, Las VegasFollow

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

pdf

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