scholarly journals Phase transitions, mechanical properties and electronic structures of novel boron phases under high-pressure: A first-principles study

2014 ◽  
Vol 4 (1) ◽  
Author(s):  
Changzeng Fan ◽  
Jian Li ◽  
Limin Wang
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study

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.

scholarly journals First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36295-36302
Author(s):  
Zhinan Cao ◽  
Na Jin ◽  
Jinwen Ye ◽  
Xu Du ◽  
Ying Liu
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Plane Wave ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Al Doping ◽  
First Principles Study

First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC.

First Principles Study of Mechanical Properties and Electronic Structures of Vanadium-Doped TiC and TiN

2018 ◽  
Vol 20 (10) ◽  
pp. 1800295 ◽  
Author(s):  
Shuting Sun ◽  
Yangzhen Liu ◽  
Hanguang Fu ◽  
Xingye Guo ◽  
Shengqiang Ma ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study

First Principles Study of High Pressure Phase Transitions in ThN and UN

2011 ◽  
Author(s):  
P. Modak ◽  
Ashok K. Verma ◽  
Alka B. Garg ◽  
R. Mittal ◽  
R. Mukhopadhyay
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Study ◽  
Pressure Phase

STRUCTURAL PHASE TRANSITIONS AND MECHANICAL PROPERTIES OF OsO2 UNDER HIGH PRESSURE

2010 ◽  
Vol 24 (22) ◽  
pp. 4269-4279 ◽  
Author(s):  
YONGCHENG LIANG ◽  
ANHU LI ◽  
QIUHONG SONG
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Structural Phase ◽  
Fluorite Phase ◽  
Structural Phase Transitions ◽  
Pseudopotential Calculations ◽  
Excellent Candidate ◽  
High Bulk

The structural phase transitions, mechanical properties and electronic structures of OsO 2 under high pressure are systemically investigated by the first-principles plane-wave basis pseudopotential calculations. The possible pressure-induced transition sequence in OsO 2 may be the rutile, pyrite and fluorite phases, and the stable CaCl 2 structure is not found. The fluorite phase has high bulk modulus (355.3 GPa), large shear modulus G (267.9 GPa), and huge elastic constant C44 (292.7 GPa), and consequently is an excellent candidate of superhard materials. Crystal structures, valence electron densities, band structures, DOS and PDOS of the rutile, pyrite and fluorite phases of OsO 2 have also been carefully analyzed to elucidate their mechanical properties.

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