Pressure dependent phase transformations of energetic material 2,4−dinitroanisole using Raman spectroscopy, X-ray diffraction and first principles calculations

2022 ◽  
Vol 1247 ◽  
pp. 131356
Author(s):  
Rajitha Rajan ◽  
T.R. Ravindran ◽  
V. Venkatesan ◽  
Sharat Chandra ◽  
Mayanak K. Gupta ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Phase Transformations ◽  
First Principles ◽  
Energetic Material ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray

Study of Phase Transformation in BaTe2O6 by in Situ High-Pressure X-ray Diffraction, Raman Spectroscopy, and First-Principles Calculations

2015 ◽  
Vol 55 (1) ◽  
pp. 227-238 ◽  
Author(s):  
K. K. Mishra ◽  
S. Nagabhusan Achary ◽  
Sharat Chandra ◽  
T. R. Ravindran ◽  
K. K. Pandey ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
High Pressure ◽  
Phase Transformation ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray

Anharmonic phonons of NaZr2(PO4)3studied by Raman spectroscopy, first-principles calculations, and x-ray diffraction

2012 ◽  
Vol 86 (14) ◽  
Author(s):  
K. Kamali ◽  
T. R. Ravindran ◽  
C. Ravi ◽  
Y. Sorb ◽  
N. Subramanian ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray

ChemInform Abstract: Study of Phase Transformation in BaTe2O6by in situ High-Pressure X-Ray Diffraction, Raman Spectroscopy, and First-Principles Calculations.

ChemInform ◽  
2016 ◽  
Vol 47 (13) ◽  
pp. no-no
Author(s):  
K. K. Mishra ◽  
S. Nagabhusan Achary ◽  
Sharat Chandra ◽  
T. R. Ravindran ◽  
K. K. Pandey ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
High Pressure ◽  
Phase Transformation ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray

Thermal expansion of energetic material TEX obtained from x-ray diffraction and first principles calculations

2019 ◽  
Vol 1195 ◽  
pp. 859-862
Author(s):  
Rajitha Rajan ◽  
T.R. Ravindran ◽  
R. Raja Madhavan ◽  
R. Asuvathraman ◽  
Sharat Chandra ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
First Principles ◽  
Energetic Material ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Crystal Structures of Al2Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases

Metals ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1037 ◽  
Author(s):  
Sai Wang ◽  
Changzeng Fan
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Single Crystal ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Relationships ◽  
Al2cu Phase ◽  
High Pressure Sintering

When processing single crystal X-ray diffraction datasets for twins of Al2Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al2Cu was incorrectly solved about a century ago. The structural relationships between all existing Al2Cu phases, including the Owen-, θ-, θ’-, and Ω-Al2Cu phases, were investigated and established based on a proposed pseudo Al2Cu phase. Two potential phases have been built up by adjusting the packing sequences of A/B layers of Al atoms that were inherent in all existing Al2Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations.

scholarly journals New Insights on the Reversible Lithiation Mechanism of TiO2(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations

2014 ◽  
Vol 118 (47) ◽  
pp. 27210-27218 ◽  
Author(s):  
Marcus Fehse ◽  
Mouna Ben Yahia ◽  
Laure Monconduit ◽  
Frédéric Lemoigno ◽  
Marie-Liesse Doublet ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
X Ray Absorption
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