Thermal decomposition mechanisms and stability of NTO crystal involving molecular vacancy and surface effects: DFTB-MD and DFT studies
Caimu Wang, Jidong Zhang, Ruibin Liu, Wei Guo
Topics & Concepts
Materials scienceVacancy defectThermal decompositionDensity functional theoryThermal stabilityMolecular dynamicsBond cleavageChemical physicsIntramolecular forceActivation energyComputational chemistryPhysical chemistryCrystallographyChemistryOrganic chemistryCatalysisEnergetic Materials and CombustionHigh-pressure geophysics and materialsBoron and Carbon Nanomaterials Research