Phase diagram and thermodynamic properties of AIPO4 based on first-principles calculations and the quasiharmonic approximation

2014 ◽  
Vol 42 (1) ◽  
pp. 15-27 ◽  
Author(s):  
Riping Wang ◽  
Masami Kanzaki
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Quasiharmonic Approximation

First-principles calculations of structural, electronic, and thermodynamic properties of monolayer Si1−xGexC sheet

RSC Advances ◽  
2016 ◽  
Vol 6 (115) ◽  
pp. 113903-113910 ◽  
Author(s):  
Zhuo Xu ◽  
Yangping Li ◽  
Zhengtang Liu
Keyword(s):  
Phase Diagram ◽  
Critical Temperature ◽  
Thermodynamic Properties ◽  
Band Gap ◽  
First Principles ◽  
Structural Parameters ◽  
First Principles Calculations

The bowing coefficient of structural parameters is calculated. A band gap transition is also observed. The T–x phase diagram is calculated and shows a critical temperature of 187.4 K.

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.

scholarly journals First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Menouer ◽  
O. Miloud Abid ◽  
A. Benzair ◽  
A. Yakoubi ◽  
H. Khachai ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
Ground State ◽  
First Principles ◽  
Essential Role ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rare Earth Compounds ◽  
First Principles Calculations ◽  
Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

Structural and thermodynamic properties of OsN 2 from first-principles calculations

2011 ◽  
Vol 20 (4) ◽  
pp. 045101 ◽  
Author(s):  
Chun-Mei Liu ◽  
Ni-Na Ge ◽  
Zhi-Jian Fu ◽  
Yan Cheng ◽  
Jun Zhu
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculations

Phase diagram and thermodynamic properties of solid magnesium in the quasiharmonic approximation

1993 ◽  
Vol 48 (18) ◽  
pp. 13253-13260 ◽  
Author(s):  
J. D. Althoff ◽  
P. B. Allen ◽  
R. M. Wentzcovitch ◽  
John A. Moriarty
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Quasiharmonic Approximation
Sign in / Sign up

Export Citation Format

Share Document