Phase stability, elastic, and thermodynamic properties of the L12 (Co,Ni)3(Al,Mo,Nb) phase from first-principles calculations

2017 ◽  
Vol 32 (11) ◽  
pp. 2100-2108 ◽  
Author(s):  
Qiang Yao ◽  
Shun-Li Shang ◽  
Kang Wang ◽  
Feng Liu ◽  
Yi Wang ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
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Abstract

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
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