Theoretical study of the interfacial force‐field and thermodynamic properties for HMX‐Estane mixture explosives

Abstract A transferable force‐field of HMX/Estane interface is derived by first‐principles calculation and least square optimization. Based on the force‐field, the plastic bonded explosive consists of HMX and Estane is simulated by molecular dynamics. The polycrystal structure is obtained, and a set of thermodynamic properties are calculated, including the heat capacity, thermal expansion coefficients, bulk modulus, elastic constants and Hugoniot curve. We find that the mixture explosive has higher thermal expansion coefficient than single crystal, because the interface is debonding at high temperature condition.