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Title: Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

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 in this paper, 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.

Authors:
 [1];  [1]; ORCiD logo [1];  [1];  [1];  [2]; ORCiD logo [3];  [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [4]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of Chicago, IL (United States)
  3. Argonne National Lab. (ANL), Argonne, IL (United States)
  4. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF); Consortium for Materials Properties Research in Earth Sciences (COMPRES)
OSTI Identifier:
1542135
Alternate Identifier(s):
OSTI ID: 1512346; OSTI ID: 1544966
Report Number(s):
LLNL-JRNL-765599
Journal ID: ISSN 0003-6951; 150430
Grant/Contract Number:  
AC02-06CH11357; 18-SI-04; AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 114; Journal Issue: 19; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE; Materials science, Physics - Condensed matter physics, Physics - Solid state physics

Citation Formats

Steele, Brad A., Clarke, Samantha M., Kroonblawd, Matthew P., Kuo, I-Feng W., Pagoria, Philip. F., Tkachev, Sergey N., Smith, Jesse S., Bastea, Sorin, Fried, Laurence E., Zaug, Joseph M., Stavrou, Elissaios, and Tschauner, Oliver. Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). United States: N. p., 2019. Web. doi:10.1063/1.5091947.
Steele, Brad A., Clarke, Samantha M., Kroonblawd, Matthew P., Kuo, I-Feng W., Pagoria, Philip. F., Tkachev, Sergey N., Smith, Jesse S., Bastea, Sorin, Fried, Laurence E., Zaug, Joseph M., Stavrou, Elissaios, & Tschauner, Oliver. Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). United States. doi:10.1063/1.5091947.
Steele, Brad A., Clarke, Samantha M., Kroonblawd, Matthew P., Kuo, I-Feng W., Pagoria, Philip. F., Tkachev, Sergey N., Smith, Jesse S., Bastea, Sorin, Fried, Laurence E., Zaug, Joseph M., Stavrou, Elissaios, and Tschauner, Oliver. Mon . "Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)". United States. doi:10.1063/1.5091947.
@article{osti_1542135,
title = {Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)},
author = {Steele, Brad A. and Clarke, Samantha M. and Kroonblawd, Matthew P. and Kuo, I-Feng W. and Pagoria, Philip. F. and Tkachev, Sergey N. and Smith, Jesse S. and Bastea, Sorin and Fried, Laurence E. and Zaug, Joseph M. and Stavrou, Elissaios and Tschauner, Oliver},
abstractNote = {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 in this paper, 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.},
doi = {10.1063/1.5091947},
journal = {Applied Physics Letters},
number = 19,
volume = 114,
place = {United States},
year = {2019},
month = {5}
}

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