Electronic excitation energies in crystals of PETN, RDX and HMX

18th APS-SCCM; 24th AIRAPT

Mukhanov, A.E.^1

Junior Research Associ., Federal State Unitary Enterprise All-Russia Research Institute of Automatics, 22 ul. Sushchevskaya, Moscow

127055, Russia^1

关键词: Densities of state;    Electronic excitation energy;    Fundamental band gap;    Fundamental gaps;    Plane wave;    Pseudopotentials;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/500/18/182029/pdf
DOI  :  10.1088/1742-6596/500/18/182029

来源: IOP

【 摘 要 】

The key role in the model of detonation based on metallization of an explosive plays a fundamental band gap of a molecular crystal. For determining it in a shocked crystal prerequisite calculation for perfect PETN, RDX, and HMX is performed at 0K. Densities of states for these explosives are obtained and fundamental gaps are determined. Calculations are done within the framework of the Density Functional Theory and its planewave and pseudopotential implementation in the ABINIT package.