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Title: Equation of state and thermodynamic Gruneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene

Abstract

In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2 dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within th resolution of the present diffraction data, our results do not reveal evidence for a pressureinduce structural phase transition near 2 GPa, previously observed in several vibrationa spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fi using the third-order Birch–Murnaghan equation of state (EOS) yields K 0 = 12.6 ± 1.4 GP and K 0 = 11.3 ± 2.1 for the α-phase of FOX-7, which are in good agreement with recentl reported values for the deuterated sample, indicating that the effect of hydrogen–deuteriu substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is als obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity (∂α/∂P) T = -7.0 ± 2.0 × 10 -5 K -1 GPa -1, and temperature derivative of the bulk modulus (∂K T/∂T) P = -1.1 × 10 -2 GPa K -1. From these EOS parameters, we calculate heat capacit at constant volume (C V) and thermodynamic Grüneisen parameter (γ TH) as a function o temperature. At ambient conditions, the calculated γTH is 1.055, which ismore » in good agreemen with the value (1.09) previously obtained from density functional theory (DFT). The obtaine C V, however, is 13% larger than that calculated from the first-principles calculations indicating that the dispersion correction in the DFT calculations may need to be furthe improved for describing intermolecular interactions of molecular crystals.« less

Authors:
 [1];  [1];  [2];  [2]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Research Org.:
Univ. of Nevada, Las Vegas, NV (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1332360
Alternate Identifier(s):
OSTI ID: 1283414; OSTI ID: 1457297
Report Number(s):
LA-UR-15-27995
Journal ID: ISSN 0953-8984
Grant/Contract Number:  
NA0001982; AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 28; Journal Issue: 39; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; equation of state; phase transformation; FOX-7; high explosive; pressure

Citation Formats

Zhang, Jianzhong, Velisavljevic, Nenad, Zhu, Jinlong, and Wang, Liping. Equation of state and thermodynamic Gruneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene. United States: N. p., 2016. Web. doi:10.1088/0953-8984/28/39/395402.
Zhang, Jianzhong, Velisavljevic, Nenad, Zhu, Jinlong, & Wang, Liping. Equation of state and thermodynamic Gruneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene. United States. doi:10.1088/0953-8984/28/39/395402.
Zhang, Jianzhong, Velisavljevic, Nenad, Zhu, Jinlong, and Wang, Liping. Fri . "Equation of state and thermodynamic Gruneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene". United States. doi:10.1088/0953-8984/28/39/395402. https://www.osti.gov/servlets/purl/1332360.
@article{osti_1332360,
title = {Equation of state and thermodynamic Gruneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene},
author = {Zhang, Jianzhong and Velisavljevic, Nenad and Zhu, Jinlong and Wang, Liping},
abstractNote = {In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2 dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within th resolution of the present diffraction data, our results do not reveal evidence for a pressureinduce structural phase transition near 2 GPa, previously observed in several vibrationa spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fi using the third-order Birch–Murnaghan equation of state (EOS) yields K0 = 12.6 ± 1.4 GP and K0 = 11.3 ± 2.1 for the α-phase of FOX-7, which are in good agreement with recentl reported values for the deuterated sample, indicating that the effect of hydrogen–deuteriu substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is als obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity (∂α/∂P)T = -7.0 ± 2.0 × 10-5 K-1 GPa-1, and temperature derivative of the bulk modulus (∂KT/∂T)P = -1.1 × 10-2 GPa K-1. From these EOS parameters, we calculate heat capacit at constant volume (CV) and thermodynamic Grüneisen parameter (γTH) as a function o temperature. At ambient conditions, the calculated γTH is 1.055, which is in good agreemen with the value (1.09) previously obtained from density functional theory (DFT). The obtaine CV, however, is 13% larger than that calculated from the first-principles calculations indicating that the dispersion correction in the DFT calculations may need to be furthe improved for describing intermolecular interactions of molecular crystals.},
doi = {10.1088/0953-8984/28/39/395402},
journal = {Journal of Physics. Condensed Matter},
number = 39,
volume = 28,
place = {United States},
year = {Fri Aug 05 00:00:00 EDT 2016},
month = {Fri Aug 05 00:00:00 EDT 2016}
}

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