High pressure structural, elastic and vibrational properties of green energetic oxidizer ammonium dinitramide
نویسندگان
چکیده
منابع مشابه
Structural, vibrational, elastic and topological properties of PaN under pressure.
The electronic, structural, vibrational and elastic properties of PaN have been studied at both ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The generalized gradient approximation (GGA) reproduces the ground state properties satisfactorily. The high pressure behavior of the acoustic phonon branch alon...
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متن کاملhigh pressure behavior of kcl: structural and electronic properties
the high pressure behavior of the structural and electronic properties of kc1 is studied with use of the density functional pseudopotential method within local-density approximation. atzero pressure, the rocksalt phase is found to be lower in energy than cscl structure. however, we predict a phase transition into csci structure at a pressure of about 1.5 gpa. the calculated ground state propert...
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The results of density functional theory based calculations on Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 clusters are reported here. A preference for planar arrangement of the constituent atoms maximizing the ionic interactions is found in the ground state of the clusters considered. The sequential oxidation of the metal-excess clusters increases the binding energy, but the sequential removal of a me...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4959900