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We investigate the equation of states of the $\beta$-polymorph ofcyclotetramethylene tetranitramine (HMX) energetic molecular crystal usingDFT-D2, a first-principles calculation based on density functional theory (DFT)with van der Waals (vdW) corrections. The atomic structures and equation ofstates under hydrostatic compressions are studied for pressures up to 100 GPa.We found that the N-N bonds along the minor axis of the ring are more sensitiveto the variation of pressure, which indicates that they are potential "weakspots" in atomic level within a single molecule of $\beta$-HMX. Our studysuggested that the van der Waals interactions are critically important inmodeling this molecular crystal.

A first-principles investigation of the equation of states and molecular "weak spots" of $\beta$-cyclotetramethylene tetranitramine (HMX)