Structural phase transition path-following and stable phase scouting through a coupled DFT-BFB algorithm

2010 ◽  
Author(s):  
Dipta Bhanu Ghosh ◽  
Matteo Cococcioni ◽  
Ryan S. Elliott
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Path Following ◽  
Stable Phase ◽  
Transition Path

Structural Dynamics of Polycrystals under Shock Compression Observed via Nanosecond Time-resolved X-ray Diffraction

2013 ◽  
Vol 1528 ◽  
Author(s):  
Kazutaka G. Nakamura ◽  
Jianbo Hu ◽  
Kouhei Ichiyanagi ◽  
Nobuaki Kawai ◽  
Shin-ichi Adachi
Keyword(s):  
Phase Transition ◽  
Shock Compression ◽  
Structural Phase Transition ◽  
Ambient Pressure ◽  
Structural Phase ◽  
Stable Phase ◽  
X Ray Diffraction ◽  
Time Resolved ◽  
X Ray ◽  
Pressure Release

ABSTRACTDynamics of structural phase transition in polycrystalline samples (tetragonal stabilized zirconia and bismuth) under laser-shock compression has been studied using nanosecond time-resolved X-ray diffraction technique based on synchrotron radiation. Tetragonal zirconia shows the structural phase transition to the monoclinic phase within 20 ns during shock compression without any intermediate and reverts back to the tetragonal phase during pressure release. Bismuth shows more complex phase transition dynamics. The Bi-I phase, which is the stable phase at ambient pressure and temperature, transfers to Bi-V phase within 4 ns under shock compression and gradually reverts back following the path of Bi-V →Bi-III → Bi-II → Bi-I within 30 ns during pressure release.

Structural Phase Transition of Multilayer VSe2

2020 ◽  
Vol 12 (22) ◽  
pp. 25143-25149 ◽  
Author(s):  
Dian Li ◽  
Xiong Wang ◽  
Chi-ming Kan ◽  
Daliang He ◽  
Zejun Li ◽  
...  
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Structural Phase

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

High-pressure structural phase transition and metallization in Ga2S3 under non-hydrostatic and hydrostatic conditions up to 36.4 GPa

2021 ◽  
Author(s):  
Linfei Yang ◽  
Jianjun Jiang ◽  
Lidong Dai ◽  
Haiying Hu ◽  
Meiling Hong ◽  
...  
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
Structural Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Theoretical Calculations ◽  
Structural Phase

The vibrational, electrical and structural properties of Ga2S3 were explored by Raman spectroscopy, EC measurements, HRTEM and First-principles theoretical calculations under different pressure environments up to 36.4 GPa.

scholarly journals Study of the structural phase transition in diamond (100) & (111) surfaces

Carbon Trends ◽  
2021 ◽  
Vol 3 ◽  
pp. 100033
Author(s):  
H. Gomez ◽  
M.N. Groves ◽  
M.R. Neupane
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Structural Phase
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