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Thermal Conductivity of PBX Compound Calculated by Phonons of Explosive and Binder Molecular Crystals

Xilin Yan, Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China, Shimin Zhang, Wei Tang, Minggang Xia, Department of Photoelectronic Information Science and Engineering, School of Physics, Xi'an Jiaotong University, 710049, China, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, 710049, China, Laboratory of Nanostructure and Physics Properties, Shaanxi Province Key Laboratory of Quantum Information and Optoelectronic Quantum Devices, School of Physics, Xi'an Jiaotong University, 710049, China, Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China, Department of Photoelectronic Information Science and Engineering, School of Physics, Xi'an Jiaotong University, 710049, China, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, 710049, China, Laboratory of Nanostructure and Physics Properties, Shaanxi Province Key Laboratory of Quantum Information and Optoelectronic Quantum Devices, School of Physics, Xi'an Jiaotong University, 710049, China
2020 ES Energy & Environment  

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Polymer bonded explosive (PBX) belongs to energy materials, which generally consists of explosive crystals and binder molecules crystals. Thermal conductivity of PBX is a key parameter for evaluating its performance. Thus, its reliable and accurate calculation is a crucial scientific problem. However, the task becomes difficult because the accurate phonons dispersion relations calculated from first principles are almost unavailable. Therefore, lattice dynamics is proposed to accurately
more » ... phonon dispersion relations of molecular crystals (including TATB, HMX, PVDF, and PCTFE) in the present study. Then, Boltzmann theory is applied to calculate their thermal conductivities based on phonons of these molecular crystals. Our findings show that thermal conductivities are anisotropic along different crystal orientations. Finally, thermal conductivity of PBX has been calculated by two-flow network model. Our findings are in agreement with our and other researchers' experimental results, thereby verifying that our lattice dynamics method is reliable in calculating phonons without imaginary frequency and the thermal conductivity of molecular crystals in PBX explosive can be calculated reliably. This condition solves the long-standing problem of inaccurate and unreliable thermal conductivity calculation. The study may be generalized to thermal conductivity calculation of any molecular crystal or any compound consisting of molecular crystals.
doi:10.30919/esee8c1036 fatcat:akvilwe6ubc6xex2qitdk6knqe
Citation

Xilin Yan, Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China, Shimin Zhang, Wei Tang, Minggang Xia, Department of Photoelectronic Information Science and Engineering, School of Physics, Xi'an Jiaotong University, 710049, China, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, 710049, China, Laboratory of Nanostructure and Physics Properties, Shaanxi Province Key Laboratory of Quantum Information and Optoelectronic Quantum Devices, School of Physics, Xi'an Jiaotong University, 710049, China, Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China, Department of Photoelectronic Information Science and Engineering, School of Physics, Xi'an Jiaotong University, 710049, China, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, 710049, China, Laboratory of Nanostructure and Physics Properties, Shaanxi Province Key Laboratory of Quantum Information and Optoelectronic Quantum Devices, School of Physics, Xi'an Jiaotong University, 710049, China. "Thermal Conductivity of PBX Compound Calculated by Phonons of Explosive and Binder Molecular Crystals." ES Energy & Environment (2020)