First-principles investigation on high-pressure structural evolution of MnTiO3

2012 ◽  
Vol 152 (12) ◽  
pp. 984-988 ◽  
Author(s):  
Feng Zhu ◽  
Xiang Wu ◽  
Shan Qin
Keyword(s):  
High Pressure ◽  
First Principles ◽  
Structural Evolution

scholarly journals Structural evolution of FeH4 under high pressure

RSC Advances ◽  
2017 ◽  
Vol 7 (21) ◽  
pp. 12570-12575 ◽  
Author(s):  
Fei Li ◽  
Dashuai Wang ◽  
Henan Du ◽  
Dan Zhou ◽  
Yanming Ma ◽  
...  
Keyword(s):  
High Pressure ◽  
First Principles ◽  
Pressure Range ◽  
Structural Evolution ◽  
Structural Search ◽  
Stable Structures

Here, we systematically investigated global energetically stable structures of FeH4 in the pressure range of 80–400 GPa using a first-principles structural search.

Role of dislocations in the bcc-hcp transition under high pressure: A first-principles approach in beryllium

2020 ◽  
Vol 4 (6) ◽  
Author(s):  
Vanessa Riffet ◽  
Bernard Amadon ◽  
Nicolas Bruzy ◽  
Christophe Denoual
Keyword(s):  
High Pressure ◽  
First Principles

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 Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Effect of catalysts on char structural evolution during hydrogasification under high pressure

Fuel ◽  
2017 ◽  
Vol 188 ◽  
pp. 474-482 ◽  
Author(s):  
Xuhui Liu ◽  
Biao Xiong ◽  
Xiaohong Huang ◽  
Haoran Ding ◽  
Ying Zheng ◽  
...  
Keyword(s):  
High Pressure ◽  
Structural Evolution
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