Modeling the material strength and equations of state of beta-HMX from both first-principles calculations and molecular dynamics simulations
ORAL
Abstract
We investigate the elastic constants and equations of state (EOS) of the $\beta$-polymorph of cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using density functional theory (DFT) calculations. The combination of vdW-DF2 van der Waals functionals and PBE exchange-correlation functionals gives optimized results. The DFT results are used to optimize the Reactive Force Field (ReaxFF). The material strength and EOS of beta-HMX at finite temperatures are then predicted from ReaxFF molecular dynamics simulations. Our results suggest that the optimized ReaxFF predicts the mechanics and EOS of beta-HMX well.
*The authors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant \# HDTRA1-13-1-0025.
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