The stability of B6 octahedron in BaB6 under high pressure

RSC Advances ◽  
2016 ◽  
Vol 6 (22) ◽  
pp. 18077-18081 ◽  
Author(s):  
Xin Li ◽  
Xiaoli Huang ◽  
Defang Duan ◽  
Gang Wu ◽  
Mingkun Liu ◽  
...  
Keyword(s):  
High Pressure ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Compression Behavior ◽  
X Ray ◽  
The Stability

We have performed in situ synchrotron X-ray diffraction and first-principles calculations to explore the compression behavior of barium hexaboride (BaB6) under high pressure.

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

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

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.

Thermal equation of state of solid naphthalene to 13 GPa and 773 K: In situ X-ray diffraction study and first principles calculations

2014 ◽  
Vol 140 (16) ◽  
pp. 164508 ◽  
Author(s):  
Anna Y. Likhacheva ◽  
Sergey V. Rashchenko ◽  
Artem D. Chanyshev ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov ◽  
...  
Keyword(s):  
Equation Of State ◽  
Diffraction Study ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Thermal Equation ◽  
X Ray ◽  
Thermal Equation Of State

Pressure-induced anomalies and structural instability in compressed β-Sb2O3

2018 ◽  
Vol 20 (16) ◽  
pp. 11430-11436 ◽  
Author(s):  
Yongtao Zou ◽  
Wei Zhang ◽  
Xuefei Li ◽  
Maining Ma ◽  
Xing’ao Li ◽  
...  
Keyword(s):  
High Pressure ◽  
First Principles ◽  
Theoretical Calculations ◽  
Structural Instability ◽  
High Pressure Phase ◽  
X Ray Diffraction ◽  
X Ray ◽  
Pressure Phase

Here, we have discovered a new high-pressure phase of Sb2O3, and reported pressure-induced anomalies in orthorhombic β-Sb2O3 (valentinite) by the combination of synchrotron in situ X-ray diffraction and first-principles theoretical calculations up to 40.5 GPa.

scholarly journals A Superhydrophobic, Antibacterial, and Durable Surface of Poplar Wood

Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1885
Author(s):  
Xinyu Wu ◽  
Feng Yang ◽  
Jian Gan ◽  
Zhangqian Kong ◽  
Yan Wu
Keyword(s):  
Stearic Acid ◽  
Antibacterial Properties ◽  
Alkali Resistance ◽  
Poplar Wood ◽  
X Ray Diffraction ◽  
X Ray ◽  
Different Temperatures ◽  
Acid And Alkali Resistance ◽  
The Stability

The silver particles were grown in situ on the surface of wood by the silver mirror method and modified with stearic acid to acquire a surface with superhydrophobic and antibacterial properties. Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and X-ray energy spectroscopy (XPS) were used to analyze the reaction mechanism of the modification process. Scanning electron microscopy (SEM) and contact angle tests were used to characterize the wettability and surface morphology. A coating with a micro rough structure was successfully constructed by the modification of stearic acid, which imparted superhydrophobicity and antibacterial activity to poplar wood. The stability tests were performed to discuss the stability of its hydrophobic performance. The results showed that it has good mechanical properties, acid and alkali resistance, and UV stability. The durability tests demonstrated that the coating has the function of water resistance and fouling resistance and can maintain the stability of its hydrophobic properties under different temperatures of heat treatment.

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