Investigating the magneto‐electronic, structural, mechanical, and thermodynamic properties of filled skutterudite NdRu 4 Sb 12 and EuRu 4 Sb 12 : A first‐principles perspective

2021 ◽  
Author(s):  
Pradeep Kumar ◽  
Shabir Ahmad Mir ◽  
Dinesh C. Gupta
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Filled Skutterudite

First-principles investigation on structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe4P12compound for thermoelectric applications

2013 ◽  
Vol 40 (15) ◽  
pp. 1236-1243 ◽  
Author(s):  
Mohammed Ameri ◽  
Belfedhal Abdelmounaim ◽  
Mokhtar Sebane ◽  
Rabah Khenata ◽  
Dinesh Varshney ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Filled Skutterudite

scholarly journals Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
GuoWei Zhang ◽  
Chao Xu ◽  
MingJie Wang ◽  
Ying Dong ◽  
FengEr Sun ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Boron Content ◽  
Structural Parameters ◽  
Debye Model ◽  
Total Density ◽  
First Principle ◽  
Volume Deformation ◽  
Temperature And Pressure ◽  
Total Density Of States

AbstractFirst principle calculations were performed to investigate the structural, mechanical, electronic properties, and thermodynamic properties of three binary Mg–B compounds under pressure, by using the first principle method. The results implied that the structural parameters and the mechanical properties of the Mg–B compounds without pressure are well matched with the obtainable theoretically simulated values and experimental data. The obtained pressure–volume and energy–volume revealed that the three Mg–B compounds were mechanically stable, and the volume variation decreases with an increase in the boron content. The shear and volume deformation resistance indicated that the elastic constant Cij and bulk modulus B increased when the pressure increased up to 40 GPa, and that MgB7 had the strongest capacity to resist shear and volume deformation at zero pressure, which indicated the highest hardness. Meanwhile, MgB4 exhibited a ductility transformation behaviour at 30 GPa, and MgB2 and MgB7 displayed a brittle nature under all the considered pressure conditions. The anisotropy of the three Mg–B compounds under pressure were arranged as follows: MgB4 > MgB2 > MgB7. Moreover, the total density of states varied slightly and decreased with an increase in the pressure. The Debye temperature ΘD of the Mg–B compounds gradually increased with an increase in the pressure and the boron content. The temperature and pressure dependence of the heat capacity and the thermal expansion coefficient α were both obtained on the basis of Debye model under increased pressure from 0 to 40 GPa and increased temperatures. This paper brings a convenient understanding of the magnesium–boron alloys.

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation

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.

A first-principles study of the vibrational and thermodynamic properties of GaBixAs1-x alloys

2021 ◽  
Author(s):  
Yan Hong Shen ◽  
You Yu ◽  
Xiang Gang Kong ◽  
Jiang Deng ◽  
Xiao Feng Tian ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Study

First-principles investigation of structural, elastic, electronic and thermodynamic properties of strongly correlated ternary system: The DFT+U approach

2021 ◽  
Vol 127 ◽  
pp. 105741
Author(s):  
Idris Muhammad Chiromawa ◽  
Amiruddin Shaari ◽  
Razif Razali ◽  
Abdullahi Lawal ◽  
Afiq Radzwan ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ternary System ◽  
First Principles ◽  
Strongly Correlated
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