Journal article
Molecular dynamics-guided material model for the simulation of shock-induced pore collapse in β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX)
Journal of applied physics, Vol.130(8), p.85901
08/28/2021
DOI: 10.1063/5.0056560
Abstract
Material models for single-crystal β-HMX are systematically examined in the context of continuum pore-collapse simulations. Continuum predictions using five different isotropic material models are compared head-to-head with molecular dynamics (MD) predictions for a 50 nm cylindrical pore in β-HMX subject to a range of shock strengths. Shock waves were generated using a reverse-ballistic configuration, propagating along [010] in the MD simulations. The continuum models are improved hierarchically, drawing on temperature- and pressure-dependent MD-derived material parameters. This procedure reveals the sensitivity of the continuum predictions of pore collapse to the underlying thermophysical models. The study culminates in an MD-calibrated isotropic rate- and temperature-dependent strength model, which includes appropriate submodels for the temperature-dependent melting point of β-HMX [M. P. Kroonblawd and R. A. Austin, Mech. Mater. 152, 103644 (2021)], pressure-dependent shear modulus [A. Pereverzev and T. Sewell, Crystals 10, 1123 (2020)], and temperature-dependent specific heat, that produces continuum pore-collapse results similar to those predicted by MD. The resulting MD-informed model should improve the fidelity of simulations to predict the detonation initiation of HMX-based energetic materials containing micrometer-scale pores.
Details
- Title: Subtitle
- Molecular dynamics-guided material model for the simulation of shock-induced pore collapse in β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX)
- Creators
- Pratik Das - University of IowaPuhan Zhao - University of MissouriDilki Perera - University of MissouriTommy Sewell - University of MissouriH. S Udaykumar - University of Iowa
- Resource Type
- Journal article
- Publication Details
- Journal of applied physics, Vol.130(8), p.85901
- DOI
- 10.1063/5.0056560
- ISSN
- 0021-8979
- eISSN
- 1089-7550
- Grant note
- DOI: 10.13039/100000181, name: Air Force Office of Scientific Research, award: FA9550-19-1-0318; DOI: 10.13039/100000181, name: Air Force Office of Scientific Research, award: FA9550-20-1-0205
- Language
- English
- Date published
- 08/28/2021
- Academic Unit
- IIHR--Hydroscience and Engineering; Injury Prevention Research Center; Mechanical Engineering
- Record Identifier
- 9984195063302771
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