Journal
APPLIED PHYSICS LETTERS
Volume 114, Issue 19, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5091947
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Funding
- U.S. Department of Energy by Lawrence Livermore National Security, LLC [DE-AC52-07NA27344]
- LLNL LDRD program [18-SI-004]
- DOE-NNSAs Office of Experimental Sciences
- DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357]
- COMPRES under NSF [EAR-1606856]
- GSECARS through NSF [EAR-1634415]
- DOE [DE-FG02-94ER14466]
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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 4GPa. 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.
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