Phonon spectrum and heat capacity of HMX crystal:a theoretical investigation
First-principle calculations as well as molecular dynamics simulations were used to do frequency calculation on optimized HMX(octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) crystal in Materials StudioTM software package, the curves of phonon dispersion and phonon density of states were obtained, the frequency range and the peak shape match with each other, while no imaginary frequency was found.The calculated phonon spectrum was used to calculate heat capacity of HMX crystal,thus the heat capacity-temperature curve was obtained;the heat capacity at normal temperature was calculated using linear fitting method;compared with the results got by experimental empirical equations, the values differ little, the reason for the derivation was discussed.The results will be used in the further study of other thermodynamic properties and structural stability.
octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) density functional theory(DFT) molecular dynamics(MD) phonon spectrum heat capacity
Wen Qian
Institute of Chemical Materials,China Academy of Engineering Physics,P.O.Box 919-327,Mianyang 621900,China
国内会议
苏州
英文
86-97
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）