scholarly journals Insight into the electronic and thermodynamic properties of NbSi2 from first-principles calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (50) ◽  
pp. 28693-28699 ◽  
Author(s):  
Shuanglun Wang ◽  
Yong Pan ◽  
Yuanpeng Wu ◽  
Yuanhua Lin
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
First Principle Calculations ◽  
Insight Into

The electronic and thermodynamic properties of NbSi2 with four structures (C40, C11b, C54 and C49) were studied in terms of first-principle calculations.

scholarly journals The thermal stability of FAPbBr3 nanocrystals from temperature-dependent photoluminescence and first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44373-44381
Author(s):  
Xiaozhe Wang ◽  
Qi Wang ◽  
Zhijun Chai ◽  
Wenzhi Wu
Keyword(s):  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
Temperature Dependent ◽  
Time Resolved ◽  
First Principle Calculations ◽  
Steady State Time ◽  
Time Resolved Photoluminescence ◽  
Thermal Stability Of ◽  
Temperature Dependent Photoluminescence

The thermal properties of FAPbBr3 perovskite nanocrystals (PNCs) is investigated by use of temperature-dependent steady-state/time-resolved photoluminescence and first-principle calculations.

Accelerated materials design of Na0.5Bi0.5TiO3 oxygen ionic conductors based on first principles calculations

2015 ◽  
Vol 17 (27) ◽  
pp. 18035-18044 ◽  
Author(s):  
Xingfeng He ◽  
Yifei Mo
Keyword(s):  
First Principles ◽  
Materials Design ◽  
First Principle ◽  
First Principles Calculations ◽  
Ionic Conductors ◽  
First Principle Calculations

First principle calculations are performed to accelerate the design of new oxygen ionic conductors.

scholarly journals Solubility model of metal complex in ionic liquids from first principle calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (32) ◽  
pp. 18506-18526 ◽  
Author(s):  
Anwesa Karmakar ◽  
Rangachary Mukundan ◽  
Ping Yang ◽  
Enrique R. Batista
Keyword(s):  
Ionic Liquids ◽  
Metal Complex ◽  
Metal Complexes ◽  
Predictive Model ◽  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
First Principle Calculations ◽  
Solubility Model ◽  
Solid Liquid

A predictive model based on first principles calculations has been proposed to study the solid–liquid equilibria comprising of metal complexes and ionic liquids.

Understanding the electrochemical properties of bulk phase and surface structures of Na3TMPO4CO3 (TM = Fe, Mn, Co, Ni) from first principles calculations

2020 ◽  
Vol 22 (43) ◽  
pp. 25325-25334
Author(s):  
Yuhan Li ◽  
Shuwei Tang ◽  
Jingping Zhang ◽  
Koichi Yamashita ◽  
Lei Ni
Keyword(s):  
Electrochemical Performance ◽  
Electrochemical Properties ◽  
First Principles ◽  
Specific Area ◽  
Bulk Phase ◽  
Surface Structures ◽  
First Principle ◽  
First Principles Calculations ◽  
First Principle Calculations

First-principle calculations suggest that enlarging the specific area of surfaces (110), (101) and (12−1) can enhance the electrochemical performance of Na3MnPO4CO3.

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.

Sign in / Sign up

Export Citation Format

Share Document