In situ high-pressure X-ray diffraction experiments and ab initio calculations of Co 2 P

2011 ◽  
Vol 20 (6) ◽  
pp. 066101 ◽  
Author(s):  
Qian Zhang ◽  
Xiang Wu ◽  
Shan Qin
Keyword(s):  
High Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray Diffraction ◽  
X Ray

High-pressure study of a nanostructured SnSe1−xSx (x = 0.5) solid solution by in-situ X-ray diffraction and ab-initio calculations

2019 ◽  
Vol 792 ◽  
pp. 536-542
Author(s):  
Larissa da Silva Marques ◽  
Joelma Maria de Oliveira Ferreira ◽  
Querem Hapuque Félix Rebelo ◽  
Angsula Ghosh ◽  
Daniela Menegon Trichês ◽  
...  
Keyword(s):  
Solid Solution ◽  
High Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray Diffraction ◽  
X Ray ◽  
High Pressure Study

High-Pressure and High-Temperature Stability of Antifluorite Mg2C by in Situ X-ray Diffraction and ab Initio Calculations

2014 ◽  
Vol 118 (15) ◽  
pp. 8128-8133 ◽  
Author(s):  
Oleksandr O. Kurakevych ◽  
Yann Le Godec ◽  
Timothy A. Strobel ◽  
Duck Young Kim ◽  
Wilson A. Crichton ◽  
...  
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Temperature Stability ◽  
High Temperature Stability ◽  
X Ray Diffraction ◽  
X Ray

High-Pressure Structural Transitions of Sc2O3by X-ray Diffraction, Raman Spectra, and Ab Initio Calculations

2009 ◽  
Vol 48 (17) ◽  
pp. 8251-8256 ◽  
Author(s):  
Dan Liu ◽  
Weiwei Lei ◽  
Yinwei Li ◽  
Yanming Ma ◽  
Jian Hao ◽  
...  
Keyword(s):  
High Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Structural Transitions ◽  
X Ray Diffraction ◽  
X Ray

Phase transformation in Sm2O3 at high pressure: In situ synchrotron X-ray diffraction study and ab initio DFT calculation

2008 ◽  
Vol 145 (5-6) ◽  
pp. 250-254 ◽  
Author(s):  
Qixun Guo ◽  
Yusheng Zhao ◽  
Chao Jiang ◽  
Wendy L. Mao ◽  
Zhongwu Wang
Keyword(s):  
High Pressure ◽  
Phase Transformation ◽  
Ab Initio ◽  
Diffraction Study ◽  
Dft Calculation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ab Initio Dft

High-pressure polymorphs of gadolinium orthovanadate: X-ray diffraction, Raman spectroscopy, and ab initio calculations

2019 ◽  
Vol 100 (6) ◽  
Author(s):  
T. Marqueño ◽  
D. Errandonea ◽  
J. Pellicer-Porres ◽  
D. Martinez-Garcia ◽  
D. Santamaria-Pérez ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
High Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Pressure-induced Jahn-Teller Switch in the Homoleptic Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3: Orbital Reordering by Unconventional Degrees of Freedom

2021 ◽  
Author(s):  
Rebecca Scatena ◽  
Michał Andrzejewski ◽  
Roger D Johnson ◽  
Piero Macchi
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Coordination Polymer ◽  
Degrees Of Freedom ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hybrid Perovskite ◽  
Jahn Teller

Through in-situ, high-pressure x-ray diffraction experiments we have shown that the homoleptic perovskite-like coordination polymer [(CH3)2NH2]Cu(HCOO)3 undergoes a pressure-induced orbital reordering phase transition above 5.20 GPa. This transition is distinct...

PHASE TRANSITION IN LAYERED PEROVSKITE LIKE MANGANATE Ca3Mn2O7 UNDER HIGH PRESSURE

2001 ◽  
Vol 15 (18) ◽  
pp. 2491-2497 ◽  
Author(s):  
J. L. ZHU ◽  
L. C. CHEN ◽  
R. C. YU ◽  
F. Y. LI ◽  
J. LIU ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Diamond Anvil Cell ◽  
The Other ◽  
Layered Perovskite ◽  
X Ray Diffraction ◽  
Two Phase ◽  
X Ray ◽  
Diamond Anvil

In situ high pressure energy dispersive X-ray diffraction measurements on layered perovskite-like manganate Ca 3 Mn 2 O 7 under pressures up to 35 GPa have been performed by using diamond anvil cell with synchrotron radiation. The results show that the structure of layered perovskite-like manganate Ca 3 Mn 2 O 7 is unstable under pressure due to the easy compression of NaCl-type blocks. The structure of Ca 3 Mn 2 O 7 underwent two phase transitions under pressures in the range of 0~35 GPa. One was at about 1.3 GPa with the crystal structure changing from tetragonal to orthorhombic. The other was at about 9.5 GPa with the crystal structure changing from orthorhombic back to another tetragonal.

scholarly journals In situ observation of phase changes of a silica-supported cobalt catalyst for the Fischer–Tropsch process by the development of a synchrotron-compatible in situ/operando powder X-ray diffraction cell

2018 ◽  
Vol 25 (6) ◽  
pp. 1673-1682 ◽  
Author(s):  
Adam S. Hoffman ◽  
Joseph A. Singh ◽  
Stacey F. Bent ◽  
Simon R. Bare
Keyword(s):  
High Pressure ◽  
Elevated Pressure ◽  
Phase Changes ◽  
In Situ Observation ◽  
X Ray Diffraction ◽  
Fischer Tropsch ◽  
X Ray ◽  
And Performance ◽  
Co Nanoparticles

In situ characterization of catalysts gives direct insight into the working state of the material. Here, the design and performance characteristics of a universal in situ synchrotron-compatible X-ray diffraction cell capable of operation at high temperature and high pressure, 1373 K, and 35 bar, respectively, are reported. Its performance is demonstrated by characterizing a cobalt-based catalyst used in a prototypical high-pressure catalytic reaction, the Fischer–Tropsch synthesis, using X-ray diffraction. Cobalt nanoparticles supported on silica were studied in situ during Fischer–Tropsch catalysis using syngas, H2 and CO, at 723 K and 20 bar. Post reaction, the Co nanoparticles were carburized at elevated pressure, demonstrating an increased rate of carburization compared with atmospheric studies.

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