The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations
Abstract
Recent theoretical studies of 2,6-diamino-3,5-dinitropyrazine-1-oxide (C 4 H 4 N 6 O 5 Lawrence Livermore Molecule No. 105, LLM-105) report unreacted high pressure equations of state that include several structural phase transitions, between 8 and 50 GPa, while one published experimental study reports equation of state (EOS) data up to a pressure of 6 GPa with no observed transition. Here we report the results of a synchrotron-based X-ray diffraction study and also ambient temperature isobaric-isothermal atomistic molecular dynamics simulations of LLM-105 up to 20 GPa. We find that the ambient pressure phase remains stable up to 20 GPa; there is no indication of a pressure induced phase transition. We do find a prominent decrease in b-axis compressibility starting at approximately 13 GPa and attribute the stiffening to a critical length where inter-sheet distance becomes similar to the intermolecular distance within individual sheets. The ambient temperature isothermal equation of state was determined through refinements of measured X-ray diffraction patterns. The pressure-volume data were fit using various EOS models to yield bulk moduli with corresponding pressure derivatives. We find very good agreement between the experimental and theoretically derive d EOS.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Hacettepe Univ., Ankara (Turkey)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1251076
- Alternate Identifier(s):
- OSTI ID: 1421222; OSTI ID: 1440912
- Report Number(s):
- LLNL-JRNL-670642
Journal ID: ISSN 0021-9606; JCPSA6
- Grant/Contract Number:
- AC52-07NA27344; 114C120; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 143; Journal Issue: 14; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPER FLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; high pressure; equations of state; X-ray diffraction; phase transitions; molecular dynamics
Citation Formats
Stavou, Elissaios, Manaa, M. Riad, Zaug, Joseph M., Kuo, I-Feng W., Pagoria, Philip F., Crowhurst, Jonathan C., Armstrong, Michael R., and Kalkan, Bora. The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations. United States: N. p., 2015.
Web. doi:10.1063/1.4932683.
Stavou, Elissaios, Manaa, M. Riad, Zaug, Joseph M., Kuo, I-Feng W., Pagoria, Philip F., Crowhurst, Jonathan C., Armstrong, Michael R., & Kalkan, Bora. The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations. United States. https://doi.org/10.1063/1.4932683
Stavou, Elissaios, Manaa, M. Riad, Zaug, Joseph M., Kuo, I-Feng W., Pagoria, Philip F., Crowhurst, Jonathan C., Armstrong, Michael R., and Kalkan, Bora. Wed .
"The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations". United States. https://doi.org/10.1063/1.4932683. https://www.osti.gov/servlets/purl/1251076.
@article{osti_1251076,
title = {The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations},
author = {Stavou, Elissaios and Manaa, M. Riad and Zaug, Joseph M. and Kuo, I-Feng W. and Pagoria, Philip F. and Crowhurst, Jonathan C. and Armstrong, Michael R. and Kalkan, Bora},
abstractNote = {Recent theoretical studies of 2,6-diamino-3,5-dinitropyrazine-1-oxide (C 4 H 4 N 6 O 5 Lawrence Livermore Molecule No. 105, LLM-105) report unreacted high pressure equations of state that include several structural phase transitions, between 8 and 50 GPa, while one published experimental study reports equation of state (EOS) data up to a pressure of 6 GPa with no observed transition. Here we report the results of a synchrotron-based X-ray diffraction study and also ambient temperature isobaric-isothermal atomistic molecular dynamics simulations of LLM-105 up to 20 GPa. We find that the ambient pressure phase remains stable up to 20 GPa; there is no indication of a pressure induced phase transition. We do find a prominent decrease in b-axis compressibility starting at approximately 13 GPa and attribute the stiffening to a critical length where inter-sheet distance becomes similar to the intermolecular distance within individual sheets. The ambient temperature isothermal equation of state was determined through refinements of measured X-ray diffraction patterns. The pressure-volume data were fit using various EOS models to yield bulk moduli with corresponding pressure derivatives. We find very good agreement between the experimental and theoretically derive d EOS.},
doi = {10.1063/1.4932683},
journal = {Journal of Chemical Physics},
number = 14,
volume = 143,
place = {United States},
year = {Wed Oct 14 00:00:00 EDT 2015},
month = {Wed Oct 14 00:00:00 EDT 2015}
}
Web of Science
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