A Combined Study of TEM-EDS/XPS and Molecular Modeling on the Aging of THPP, ZPP, and BKNO 3 Explosive Charges in PMDs under Accelerated Aging Conditions

Kyung Min Kim, Junwoo Lee, Sung Il Choi, Gil Hwan Ahn, Jong Gyu Paik, Byung Tae Ryu, Yong Ha Kim and Yong Sun Won
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Kyung Min Kim: Department of Chemical Engineering, Pukyong National University, Busan 48547, Korea
Junwoo Lee: Department of Chemical Engineering, Pohang University of Science and Technology (POSTECH), Pohang 37673, Kyoungbuk, Korea
Sung Il Choi: Department of Chemical Engineering, Pukyong National University, Busan 48547, Korea
Gil Hwan Ahn: Defense R&D Center, Hanwha Corporation, Daejeon 34068, Korea
Jong Gyu Paik: Agency for Defense Development, Daejeon 34183, Korea
Byung Tae Ryu: Agency for Defense Development, Daejeon 34183, Korea
Yong Ha Kim: Department of Chemical Engineering, Pukyong National University, Busan 48547, Korea
Yong Sun Won: Department of Chemical Engineering, Pukyong National University, Busan 48547, Korea

Energies, 2019, vol. 12, issue 1, 1-7

Abstract: The aging mechanism of explosive charges in pyrotechnic mechanical devices (PMDs) is pre-oxidations of their fuels (TiH 2 for THPP, Zr for ZPP, and B for BKNO 3 ) by external oxygen. The effect of water on the aging of explosive charges was thus investigated by TEM-EDS/XPS and DFT-based molecular modeling under accelerated aging with 71 °C and 100% relative humidity. The formation of oxide shell and its thickness on the surface of fuels by the aging were observed by TEM-EDS. It failed to detect any oxide on the surface of TiH 2 (no sign of Ti-O peaks in XPS) regardless of the aging time, while the thickness of oxide shell increases linearly with the time for ZPP and is saturated at a certain point for BKNO 3 . It suggested that THPP is highly robust to aging compared to the others (the order of THPP >> BKNO 3 > ZPP). Then, DFT-based vacuum slab calculations visualized the diffusion of oxygen from the surface of fuels into the interior, confirming that the activation barrier for the oxygen diffusion is much lower for Zr and B than TiH 2 (37, 107, and 512 kcal/mol for Zr, B, and TiH 2 , respectively), in agreement with experimental results.

Keywords: aging; Pyrotechnic Mechanical Devices (PMDs); Vacuum Slab Calculation; Titanium Hydride Potassium Perchlorate (THPP); Zirconium Potassium Perchlorate (ZPP); Boron Potassium Nitrate (BKNO 3 ) (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2019
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