Investigating Orientational Defects in Energetic Material RDX Using First-Principles Calculations

Keyphrases

• First-principles Calculations 100%
• Energetic Materials 100%
• Annealing 50%
• Vibrational Spectra 50%
• Barrier Height 50%
• Raman Spectroscopy 50%
• Molecular Scale 50%
• Formation Energy 50%
• Charge Density Distribution 50%
• N-N Bond 50%
• Empirical Force Field 50%
• Perfect Crystal 50%
• Experimental Identification 50%
• Band Splitting 50%
• Charge Reduction 50%

Material Science

• Density 100%
• Point Defect 100%
• Raman Spectroscopy 100%
• Explosive 100%