scholarly journals Pressure-induced structural transformations and new polymorphs in BiVO4

2020 ◽  
Vol 22 (18) ◽  
pp. 10238-10246 ◽  
Author(s):  
Xuerui Cheng ◽  
Jiwen Guan ◽  
Liying Jiang ◽  
Huanjun Zhang ◽  
Pan Wang ◽  
...  
Keyword(s):  
High Pressure ◽  
Structural Transformations ◽  
Structural Polymorphism ◽  
Zircon Type

BiVO4 exhibits a rich structural polymorphism under high pressure where both fergusonite- and zircon-type BiVO4 transform to scheelite and β-fergusonite structures upon compression.

scholarly journals High pressure torsion induced structural transformations in Ti- and Zr-based amorphous alloys

2018 ◽  
Vol 447 ◽  
pp. 012052 ◽  
Author(s):  
D V Gunderov ◽  
E V Boltynjuk ◽  
E V Ubyivovk ◽  
A A Churakova ◽  
G E Abrosimova ◽  
...  
Keyword(s):  
High Pressure ◽  
Amorphous Alloys ◽  
High Pressure Torsion ◽  
Structural Transformations

High-Pressure Crystallization and Structural Transformations in Compressed R,S-Ibuprofen

2015 ◽  
Vol 15 (3) ◽  
pp. 1512-1517 ◽  
Author(s):  
Kinga Ostrowska ◽  
Magdalena Kropidłowska ◽  
Andrzej Katrusiak
Keyword(s):  
High Pressure ◽  
Structural Transformations ◽  
Pressure Crystallization

PRESSURE-INDUCED STRUCTURAL EFFECTS IN SEMICONDUCTORS

1993 ◽  
Vol 07 (27) ◽  
pp. 4555-4593 ◽  
Author(s):  
J. CRAIN
Keyword(s):  
High Pressure ◽  
Computational Methods ◽  
Short Range ◽  
Short Range Order ◽  
Computational Physics ◽  
Range Order ◽  
Experimental Results ◽  
Structural Effects ◽  
Electronic Effects ◽  
Structural Polymorphism

Recent advances in the understanding of pressure-induced structural and electronic effects in semiconductors have been made possible through developments in both experimental and computational physics. It is shown that the A N B 8−N compounds which include the tetrahedrally coordinated III–V semiconductors exhibit a far richer degree of pressure-induced structural polymorphism than was originally believed. In addition, entirely new factors such as defects, short-range order and irreversibility have been identified as playing potentially important roles in the high pressure behavior of semiconductors. The experimental results are reviewed and discussed in the context of models which are amenable to investigation by modern theoretical and computational methods.

scholarly journals High-pressure structural investigation of several zircon-type orthovanadates

2009 ◽  
Vol 79 (18) ◽  
Author(s):  
D. Errandonea ◽  
R. Lacomba-Perales ◽  
J. Ruiz-Fuertes ◽  
A. Segura ◽  
S. N. Achary ◽  
...  
Keyword(s):  
High Pressure ◽  
Structural Investigation ◽  
Zircon Type

scholarly journals Structural Transformations and Disordering in Zirconolite (CaZrTi2O7) at High Pressure

2013 ◽  
Vol 52 (3) ◽  
pp. 1550-1558 ◽  
Author(s):  
Ashkan Salamat ◽  
Paul F. McMillan ◽  
Steven Firth ◽  
Katherine Woodhead ◽  
Andrew L. Hector ◽  
...  
Keyword(s):  
High Pressure ◽  
Structural Transformations

Chemical Bonding, Electron−Phonon Coupling, and Structural Transformations in High-Pressure Phases of Si†

2006 ◽  
Vol 110 (8) ◽  
pp. 3721-3726 ◽  
Author(s):  
John S. Tse ◽  
Dennis D. Klug ◽  
Serguei Patchkovskii ◽  
Yanming Ma ◽  
J. K. Dewhurst
Keyword(s):  
High Pressure ◽  
Chemical Bonding ◽  
Structural Transformations ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Bonding Electron

scholarly journals Crystal structures and dynamical properties of dense CO2

2016 ◽  
Vol 113 (40) ◽  
pp. 11110-11115 ◽  
Author(s):  
Xue Yong ◽  
Hanyu Liu ◽  
Min Wu ◽  
Yansun Yao ◽  
John S. Tse ◽  
...  
Keyword(s):  
High Pressure ◽  
High Pressures ◽  
Theoretical Calculations ◽  
Ambient Pressure ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Structural Polymorphism ◽  
Stability Structure ◽  
Dynamical Properties ◽  
The Stability

Structural polymorphism in dense carbon dioxide (CO2) has attracted significant attention in high-pressure physics and chemistry for the past two decades. Here, we have performed high-pressure experiments and first-principles theoretical calculations to investigate the stability, structure, and dynamical properties of dense CO2. We found evidence that CO2-V with the 4-coordinated extended structure can be quenched to ambient pressure below 200 K—the melting temperature of CO2-I. CO2-V is a fully coordinated structure formed from a molecular solid at high pressure and recovered at ambient pressure. Apart from confirming the metastability of CO2-V (I-42d) at ambient pressure at low temperature, results of ab initio molecular dynamics and metadynamics (MD) simulations provided insights into the transformation processes and structural relationship from the molecular to the extended phases. In addition, the simulation also predicted a phase V′(Pna21) in the stability region of CO2-V with a diffraction pattern similar to that previously assigned to the CO2-V (P212121) structure. Both CO2-V and -V′ are predicted to be recoverable and hard with a Vicker hardness of ∼20 GPa. Significantly, MD simulations found that the CO2 in phase IV exhibits large-amplitude bending motions at finite temperatures and high pressures. This finding helps to explain the discrepancy between earlier predicted static structures and experiments. MD simulations clearly indicate temperature effects are critical to understanding the high-pressure behaviors of dense CO2 structures—highlighting the significance of chemical kinetics associated with the transformations.

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