scholarly journals Structure and Properties of Liquid Fe‐C Alloys at High Pressures by Experiments and First‐Principles Calculations

2020 ◽  
pp. 37-45
Author(s):  
Bin Chen ◽  
Jianwei Wang
Keyword(s):  
First Principles ◽  
High Pressures ◽  
First Principles Calculations ◽  
Structure And Properties

Pressure effects on the metallization and dielectric properties of GaP

2021 ◽  
Author(s):  
Hao Liu ◽  
Jia Wang ◽  
Guozhao Zhang ◽  
Yonghao Han ◽  
Baojia Wu ◽  
...  
Keyword(s):  
Dielectric Properties ◽  
First Principles ◽  
High Pressures ◽  
Pressure Effects ◽  
First Principles Calculations ◽  
Impedance Measurements ◽  
Resistivity Measurements

The metallization and dielectric properties of GaP were systematically studied under high pressures up to 30.2 GPa with resistivity measurements, impedance measurements and first-principles calculations. GaP was found to transform...

Unexpected superhard phases of niobium triborides: first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (54) ◽  
pp. 49214-49220 ◽  
Author(s):  
Xiaofeng Li ◽  
Junyi Du
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
High Pressures ◽  
Density Functional Theory Calculations ◽  
Search Method ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Swarm Optimization ◽  
Structure Search

Using an unbiased structure search method based on particle-swarm optimization algorithms in combination with density functional theory calculations, we investigate the phase stability and electronic properties of NbB3 under high pressures.

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