High-pressure phase transition and thermodynamic properties from first-principles calculations: Application to cubic copper iodide

2018 ◽  
Vol 203 ◽  
pp. 362-373 ◽  
Author(s):  
Nadhira Bioud ◽  
Kamel Kassali ◽  
Xiao-Wei Sun ◽  
Ting Song ◽  
Rabah Khenata ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Copper Iodide ◽  
High Pressure Phase Transition ◽  
Pressure Phase

scholarly journals Pressure-driven electronic phase transition in the high-pressure phase of nitrogen-rich 1H-tetrazoles

RSC Advances ◽  
2021 ◽  
Vol 11 (35) ◽  
pp. 21507-21513
Author(s):  
Ying Liu ◽  
Huifang Du ◽  
Leiming Fang ◽  
Fei Sun ◽  
Haipeng Su ◽  
...  
Keyword(s):  
Phase Transition ◽  
Hydrogen Bond ◽  
High Pressure ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Electronic Phase ◽  
Pressure Phase ◽  
Pressure Driven

Combined high pressure in situ spectra with first-principles calculations, a possible hydrogen-bond assisted phase transition was proposed in tetrazole.

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