Pressure‐dependent Elastic Coefficients of β‐HMX from Molecular Simulations
Abstract
The second‐order elastic stiffness tensor and isotropic moduli of β‐octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine (β‐HMX, P21/n space group setting) on the 0 K isotherm are presented for hydrostatic pressures between 10−4 GPa and 30 GPa. The results were obtained from molecular statics simulations using a validated all‐atom flexible‐molecule force field. Comparisons to previous experimental and computational determinations are provided.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Feb 13, 2018
- Source ID
- 10.1002/prep.201700286
Entities
People
- Nithin Mathew
- Tommy Sewell
Organizations
- Air Force Office of Scientific Research
- Los Alamos National Laboratory
- University of Missouri