The pressure–temperature phase diagram of pure Co based on first-principles calculations

2017 ◽  
Vol 19 (33) ◽  
pp. 22061-22068 ◽  
Author(s):  
Cuiping Wang ◽  
Cong Li ◽  
Jiajia Han ◽  
Lihui Yan ◽  
Bin Deng ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Liquidus Temperature ◽  
Temperature Phase ◽  
First Principles Calculations ◽  
Temperature Phase Diagram

We optimized the high pressure–temperature phase diagram of pure Co up to the liquidus temperature and 120 GPa, based on thermodynamic properties calculated using first-principles.

High pressure-temperature phase diagram and equation of state of titanium

2015 ◽  
Vol 91 (13) ◽  
Author(s):  
Agnès Dewaele ◽  
Vincent Stutzmann ◽  
Johann Bouchet ◽  
François Bottin ◽  
Florent Occelli ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Equation Of State ◽  
Temperature Phase ◽  
Temperature Phase Diagram

High pressure–low temperature phase diagram of barium: Simplicity versus complexity

2015 ◽  
Vol 107 (22) ◽  
pp. 221908 ◽  
Author(s):  
Serge Desgreniers ◽  
John S. Tse ◽  
Takahiro Matsuoka ◽  
Yasuo Ohishi ◽  
Quan Li ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Low Temperature ◽  
Temperature Phase ◽  
Low Temperature Phase ◽  
Temperature Phase Diagram

C60 UNDER PRESSURE

1992 ◽  
Vol 06 (19) ◽  
pp. 1153-1158 ◽  
Author(s):  
MANUEL NÚÑEZ-REGUEIRO
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
High Temperatures ◽  
Room Temperature ◽  
Fullerene Cage ◽  
Temperature Phase ◽  
Bonded Phase ◽  
Temperature Phase Diagram

The high pressure experiments done on fullerenes are reviewed. C 60 has found to be stable up to about 20 GPa at room temperature and hydrostatic conditions. Application of stronger, or non-hydrostatic, pressures at room temperature can induce the formation of a partially sp3 bonded phase, that apparently conserves the fullerene cage. Extreme non-hydrostatic compressions above about 15 GPa can, though, break down the cage and produce amorphous or cubic diamond. Destruction of the cage at high temperatures has also been observed, but the resulting product is amorphous sp2 material. A preliminary pressure-temperature phase diagram for C 60 is proposed.

High pressure–high temperature phase diagram of InSe

2004 ◽  
Vol 24 (1) ◽  
pp. 111-116 ◽  
Author(s):  
G. Ferlat ◽  
D. Martínez-García ◽  
A. San Miguel ◽  
A. Aouizerat ◽  
V. Muñoz-Sanjosé
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
High Temperature ◽  
High Temperature Phase ◽  
Temperature Phase ◽  
High Pressure High Temperature ◽  
Temperature Phase Diagram

Pressure effects on mechanical and electronic properties of metallic C14 by first-principles calculation

2019 ◽  
Vol 33 (18) ◽  
pp. 1950193
Author(s):  
Yingjiao Zhou ◽  
Qun Wei ◽  
Bing Wei ◽  
Ruike Yang ◽  
Ke Cheng ◽  
...  
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Pressure Range ◽  
Phonon Dispersion ◽  
Elastic Anisotropy ◽  
Acoustic Velocity ◽  
Pressure Effects ◽  
First Principles Calculation ◽  
First Principles Calculations

The elastic constants and phonon dispersion of metallic C[Formula: see text] are calculated by first-principles calculations. The results show that the metallic C[Formula: see text] is mechanically and dynamically stable under high pressure. The variations of G/B ratio, Poisson’s ratio, elastic anisotropy, acoustic velocity and Debye temperature at the pressure range from 0 GPa to 100 GPa are analyzed. The results reveal that by adjusting the pressures the elastic anisotropy and thermodynamic properties could be improved for better applicability.

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