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Erschienen in: Journal of Materials Engineering and Performance 7/2012

01.07.2012

Dielectric Response of High Explosives at THz Frequencies Calculated Using Density Functional Theory

verfasst von: L. Huang, A. Shabaev, S. G. Lambrakos, N. Bernstein, V. Jacobs, D. Finkenstadt, L. Massa

Erschienen in: Journal of Materials Engineering and Performance | Ausgabe 7/2012

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Abstract

We present in this study calculations of the ground-state resonance structures associated with the high explosives β-HMX, PETN, RDX, TNT1, and TNT2 using density functional theory (DFT). Our objective is the construction of parameterized dielectric-response functions for excitation by electromagnetic waves at compatible frequencies. These dielectric-response functions provide the basis for analyses pertaining to the dielectric properties of explosives. In particular, these dielectric-response functions provide quantitative initial estimates of spectral-response features for subsequent adjustment with knowledge of additional information, such as laboratory measurements and other types of theory-based calculations. With respect to qualitative analyses, these spectra provide for the molecular-level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of the ground-state resonance structures presented here.

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Metadaten
Titel
Dielectric Response of High Explosives at THz Frequencies Calculated Using Density Functional Theory
verfasst von
L. Huang
A. Shabaev
S. G. Lambrakos
N. Bernstein
V. Jacobs
D. Finkenstadt
L. Massa
Publikationsdatum
01.07.2012
Verlag
Springer US
Erschienen in
Journal of Materials Engineering and Performance / Ausgabe 7/2012
Print ISSN: 1059-9495
Elektronische ISSN: 1544-1024
DOI
https://doi.org/10.1007/s11665-011-0020-3

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