scholarly journals First-principles calculations of microstructure and thermodynamic properties of the intermetallic compound in Ag-Mg-Zn alloy under high pressure and high temperature

2013 ◽  
Vol 62 (1) ◽  
pp. 016106
Author(s):  
Lu Zhi-Wen ◽  
Zhong Zhi-Guo ◽  
Liu Ke-Tao ◽  
Song Hai-Zhen ◽  
Li Gen-Quan
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Intermetallic Compound ◽  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Zn Alloy

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.

scholarly journals Properties of Cu1-xWx alloys at high pressure and high temperature from first-principles calculations

2014 ◽  
Vol 63 (20) ◽  
pp. 206501
Author(s):  
Zhai Dong ◽  
Wei Zhao ◽  
Feng Zhi-Fang ◽  
Shao Xiao-Hong ◽  
Zhang Ping
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
First Principles ◽  
First Principles Calculations

First-Principles Investigations on Structural, Elastic, and Thermodynamic Properties of Ce-La Alloys Under High Pressure

2014 ◽  
Vol 69 (1-2) ◽  
pp. 52-60
Author(s):  
Li-Qin Zhang ◽  
Yan Cheng ◽  
Zhen-Wei Niu ◽  
Guang-Fu Ji
Keyword(s):  
Heat Capacity ◽  
High Pressure ◽  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Debye Model ◽  
First Principles Calculations ◽  
Charge Densities

The structural stability, thermodynamic, elastic, and electronic properties of cerium (Ce)- lanthanum (La) alloys were investigated for different Ce/La ratios under pressure by first-principles calculations using on-the-fly (OTF) pseudopotential and general gradient approximation (GGA). The ground-state properties of lanthanum and cerium obtained by minimizing the total energy agree favourably with other work.We derived the elastic constants, bulk modulus, and shear modulus of the La-Ce alloys for different Ce/La ratios. Using the quasi-harmonic Debye model, the thermodynamic properties of the La-Ce alloys including the thermal expansion coefficient α and heat capacity Cv are successfully obtained in the temperature range from 0 K to 1000 K. Furthermore, the electronic properties such as density of states and charge densities were also studied.

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