scholarly journals Isostructural Second-Order Phase Transition of β-Bi2O3 at High Pressures: An Experimental and Theoretical Study

2014 ◽  
Vol 118 (40) ◽  
pp. 23189-23201 ◽  
Author(s):  
A. L. J. Pereira ◽  
J. A. Sans ◽  
R. Vilaplana ◽  
O. Gomis ◽  
F. J. Manjón ◽  
...  
Keyword(s):  
Phase Transition ◽  
Order Phase Transition ◽  
High Pressures ◽  
Theoretical Study ◽  
Second Order ◽  
Second Order Phase Transition

scholarly journals Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Prutthipong Tsuppayakorn-aek ◽  
Wiwittawin Sukmas ◽  
Rajeev Ahuja ◽  
Wei Luo ◽  
Thiti Bovornratanaraks
Keyword(s):  
Phase Transition ◽  
Order Phase Transition ◽  
First Principles ◽  
High Pressures ◽  
Second Order ◽  
Electronic Band ◽  
Point Energy ◽  
Topological Transition ◽  
Electronic Topological Transition ◽  
Second Order Phase Transition

AbstractRegarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of Li5MoH11 is predicted by exploiting the evolutionary searching. Its high-pressure phase adopts a hexagonal structure with P63/mcm space group. We used first-principles calculations including the zero-point energy to investigate the structures up to 200 GPa and found that the P63cm structure transforms into the P63/mcm structure at 48 GPa. Phonon calculations confirm that the P63/mcm structure is dynamically stable. Its stability is mainly attributed to the isostructural second-order phase transition. Our calculations reveal the electronic topological transition displaying an isostructural second-order phase transition at 160 GPa as well as the topology of its Fermi surfaces. We used the projected crystal orbital Hamilton population (pCOHP) to examine the nature of the chemical bonding and demonstrated that the results obtained from the pCOHP calculation are associated with the electronic band structure and electronic localized function.

A crystallographic study of the second-order phase transition in bis(p-toluene sulphonate) diacetylene polymer crystals

1980 ◽  
Vol 69 ◽  
pp. 49 ◽  
Author(s):  
Richard L. Williams ◽  
David Bloor ◽  
David N. Batchelder ◽  
Michael B. Hursthouse ◽  
William B. Daniels
Keyword(s):  
Phase Transition ◽  
Order Phase Transition ◽  
Second Order ◽  
Polymer Crystals ◽  
Crystallographic Study ◽  
Second Order Phase Transition

Second-order phase transition of high isotactic polypropylene at high temperature

Polymer ◽  
2002 ◽  
Vol 43 (4) ◽  
pp. 1473-1481 ◽  
Author(s):  
Fangming Gu ◽  
Masamichi Hikosaka ◽  
Akihiko Toda ◽  
Swapan Kumar Ghosh ◽  
Shinichi Yamazaki ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Temperature ◽  
Isotactic Polypropylene ◽  
Order Phase Transition ◽  
Second Order ◽  
Second Order Phase Transition
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