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Theoretical Study of the Local Vibrational Modes at Shock Wave Front for Energetic Material
Author(s) -
Long Yao,
Chen Jun
Publication year - 2020
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.202000073
Subject(s) - shock wave , front (military) , shock (circulatory) , shock front , crystal (programming language) , phonon , density functional theory , chemistry , materials science , thermodynamics , atomic physics , physics , computational chemistry , condensed matter physics , medicine , meteorology , computer science , programming language
We evaluate the shock wave profile of β ‐octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine ( β ‐HMX) by steady flow theory and calculate the force constants by density functional theory. Based on these results, a method to calculate the local phonon states at shock front is developed. We find that the phonon density of states (PDOS) of shock front is non‐intersect with the PDOS of crystal, and obtain four important vibrational modes for shock wave: N−NO 2 stretch, NO wagging, CH 2 wagging, and N‐NC 2 stretch. According to the vibrational modes, the initial decomposition reactions of β ‐HMX at shocked state are denitrification, hydrogen transfer, and ring‐opening reactions.