Journal
COMBUSTION EXPLOSION AND SHOCK WAVES
Volume 55, Issue 5, Pages 547-554Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0010508219050046
Keywords
high energy density materials; detonation performance; sensitivity; density functional theory
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Funding
- Ludong University [LB2016030]
- Nature Science Foundation of the Shandong province [ZR2019BA033, ZR2017PA002]
- National Nature Science Foundation of China [11772308, 11647159]
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Searching for energetic materials with balanced detonation performance and sensitivity is a long-standing goal in the development of high energy density materials (HEDMs). In this work, density functional theory calculations are carried out to characterize the structure-property relationships of four linked 1,2,4-oxadiazole/1,2,4-oxadiazole and 1,2,4-oxadiazole/1,3,4-oxadiazole derivatives. Our results show that all these designed compounds possess good oxygen balance, positive heats of formation, high crystal densities, remarkable detonation performance, and acceptable impact sensitivity. Particularly, the first of these compounds has the best balanced detonation performance and sensitivity, with excellent detonation performance superior to that of 1,3,5-trinitro-1,3,5-triazinane (RDX) and lower impact sensitivity than that of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). Given these exceptional properties, it is expected that all these designed compounds are potential HEDM candidates with low sensitivity.
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