Thermodynamics and Mechanical Properties of HMX from Atomistic Simulations

Thermodynamic and mechanical properties of HMX from atomistic simulations 

Dmitry Bedrov3, Grant D. Smith b, and Thomas D. Sewell  

Central Campus Drive, EMRO 304, Salt Lake City, Utah 84112, USA 

The high explosive octahydro-l,3,5,7-tetranitro-l,3,5,7-tetrazocine (HMX, Fig. 1) is the energetic material in a number of high performance military explosive and propellant formulations [3], HMX exhibits three crystal polymorphs at ambient pressure denoted J3- [4,5], a- [6], and 5-FlMX [7] and listed in terms of stability with increasing temperature. At temperature T 550 K the crystalline structure become unstable and HMX begins to melt. The liquid phase of HMX is very unstable and therefore no direct measurements of 

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