Ab Initio Molecular Dynamics Study of Temperature Effects on the Structure and Stability of Energetic Solid Silver Azide

Zhu, Weihua; Xiao, Heming

doi:10.1021/jp206290k

Cited by 27 publications

(21 citation statements)

References 44 publications

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“…However, AgN3 can be regarded as an unstable material, as day light can induce decomposition; as well, heat works in the same manner, and if these processes are controlled, the results of decomposition can be silver nanoparticles [7]. It was also shown that the thermal decomposition starts at 523K, the initial mechanistic step being the scission of a N-N bond [19].…”

Section: Resultsmentioning

confidence: 99%

Silver Azide Nanoparticles Embedded into Silica as Energetic Nano-materials

Ioniță

Ghica²,

Damian³

et al. 2015

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Silver azide is a primary high explosive that can be initiated by different means. In this work, silver azide nanoparticles were obtained, embedded into silica, and further derivatized with biotin. TEM, DLS, and IR measurements were used to characterize the hybrid energetic nanoparticles. The hybrid nanoparticles are made from an explosive core (silver azide) and a shell (silica), to which has been attached through an organic linker a biological target vectot (biotin).These hybrid nanoparticles can be used as models to study smart energetic nano-materials

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Section: Resultsmentioning

confidence: 99%

Silver Azide Nanoparticles Embedded into Silica as Energetic Nano-materials

Ioniță

Ghica²,

Damian³

et al. 2015

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“…The peculiar structures and physicochemical properties of inorganic azides make them play a particular role in practical and scientific application [1][2][3]. Their roles as propellants, explosives, and even photographic materials at low temperature have been used extensively in industry and military [4][5][6][7]. Additionally, the unique linear azide groups of these azides, three nitrogen atoms linked essentially by double bonds, make them the model system for studying the crystal structures, lattice dynamics, and electronic structures of solids with complex chemical bonding beyond alkali halides and cyanides [8][9][10][11].…”

Section: Introductionmentioning

confidence: 99%

Effect of pressure on sodium azide studied by spectroscopic method

Zhu

Jiang

et al. 2017

J. Phys. Commun.

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The high-pressure Raman and IR measurements of NaN 3 were performed at room temperature with pressure up to 35.0 and 26.0 GPa, respectively. Three phase transitions of β-NaN 3 →α-NaN 3 →γ-NaN 3 →δ-NaN 3 were revealed at 0.5, 14.0, and 27.6 GPa. All fundamental vibrational modes were analyzed based on experimental and theoretical methods. The phase transition from β-NaN 3 to α-NaN 3 is attributed to the shearing distortion of unit cell and the rotation of the azide ions with increasing pressure. The abnormal symmetric evolution of bending modes observed in IR measurements reveals the rotational behavior of azide groups upon compression. Moreover, the azide ions might evolve into an energetically favorable arrangement under a higher pressure.

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“…[1][2][3][4] As well as practical applications, inorganic azides are model systems to study structural stability, lattice dynamics, and electronic structure behavior because they are chemically and structurally simple among solid that deflagrate or detonate. 5,6 Previous studies indicated that inorganic azides undergo a variety of phase transitions, accompanied by the lattice distortion and reorientation of linear azide anions (N 3 À ) during the temperature or pressure induced phase transitions. [7][8][9][10][11][12][13] High-pressure study on inorganic azides has become an interest topic due to the polymerization of azide anions (N 3 À ) can form a high energy density material under high pressure.…”

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confidence: 99%