Phase transition and trigger mechanism of initial reaction under pressure for benzofuroxan energetic materials: Raman spectroscopy and first‐principle calculations

2021 ◽  
Author(s):  
Yajing Peng ◽  
Shuang Sun ◽  
Jianing Meng ◽  
Yuhui Liu ◽  
Yunfei Song ◽  
...  
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
Energetic Materials ◽  
Initial Reaction ◽  
First Principle ◽  
Trigger Mechanism ◽  
First Principle Calculations

scholarly journals Prediction of low energy phase transition in metal doped MoTe 2 from first principle calculations

2019 ◽  
Vol 125 (20) ◽  
pp. 204303
Author(s):  
Abhinav Kumar ◽  
Alejandro Strachan ◽  
Nicolas Onofrio
Keyword(s):  
Phase Transition ◽  
Low Energy ◽  
First Principle ◽  
First Principle Calculations ◽  
Metal Doped

Characterization of O2–CeO2 Interactions Using In Situ Raman Spectroscopy and First-Principle Calculations

ChemPhysChem ◽  
2006 ◽  
Vol 7 (9) ◽  
pp. 1957-1963 ◽  
Author(s):  
Y. M. Choi ◽  
Harry Abernathy ◽  
Hsin-Tsung Chen ◽  
M. C. Lin ◽  
Meilin Liu
Keyword(s):  
Raman Spectroscopy ◽  
First Principle ◽  
In Situ Raman Spectroscopy ◽  
First Principle Calculations ◽  
In Situ Raman

Phase transition and elastic constants of CaO from first-principle calculations

2007 ◽  
Vol 392 (1-2) ◽  
pp. 229-232 ◽  
Author(s):  
Ye Deng ◽  
Ou-He Jia ◽  
Xiang-Rong Chen ◽  
Jun Zhu
Keyword(s):  
Phase Transition ◽  
Elastic Constants ◽  
First Principle ◽  
First Principle Calculations

Pressure-induced phase transition of BiOF: novel two-dimensional layered structures

2015 ◽  
Vol 17 (6) ◽  
pp. 4434-4440 ◽  
Author(s):  
Dawei Zhou ◽  
Chunying Pu ◽  
Chaozheng He ◽  
Feiwu Zhang ◽  
Cheng Lu ◽  
...  
Keyword(s):  
Phase Transition ◽  
Layered Structures ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations

The structure evolutions of BiOF under pressure are directly illustrated in our work by means of first principle calculations.

scholarly journals Evolution of the Structural, Mechanical, and Phonon Properties of GeSe Polymorphs in a Pressure-Induced Second-Order Phase Transition

Materials ◽  
2019 ◽  
Vol 12 (21) ◽  
pp. 3612 ◽  
Author(s):  
Jianhui Yang ◽  
Qiang Fan ◽  
Bing Xiao ◽  
Yingchun Ding
Keyword(s):  
Phase Transition ◽  
Structural Transition ◽  
Transition Process ◽  
First Principle ◽  
First Principle Calculations ◽  
Phase Transition Process ◽  
Raman Modes ◽  
Pnma Phase ◽  
Phonon Properties ◽  
Second Order Phase Transition

A pressure-induced structural transition from the layered-like phase (Pnma) to another bilayer structure (Cmcm) in GeSe was investigated with first principle calculations. The variations of the structural, electronic, elastic, and vibrational properties of GeSe with the application of pressure were obtained. The transformation from the Pnma to Cmcm phase occurred at 34 GPa. The Cmcm phase structure showed dynamical stability above 37 GPa. The lattice parameters and the equation of state varied continuously at the transition pressure. Obvious stiffening in the C33 and C23 elastic constants associated with the compressive and shear components was observed to occur within the phase transition process. Two characteristic Raman modes (Ag and B3g) of the Pnma phase showed significant softening by increasing the pressure.

scholarly journals Raman spectroscopy study of the behavior of the soft mode in a structural phase transition in the Pr3Sb5O12 crystal

2015 ◽  
Vol 57 (11) ◽  
pp. 2286-2289 ◽  
Author(s):  
A. S. Oreshonkov ◽  
A. K. Khodzhibaev ◽  
A. S. Krylov ◽  
M. F. Umarov ◽  
A. N. Vtyurin
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
Structural Phase Transition ◽  
Soft Mode ◽  
Structural Phase ◽  
Spectroscopy Study
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