Calculation of Carbon-Titanium-Oxygen Conductivity by First Principle

2020 ◽  
Vol 982 ◽  
pp. 159-164
Author(s):  
Ya Qin Guo ◽  
Duo Qiang Liang ◽  
Yong Deng
Keyword(s):  
Solid Solution ◽  
Electrical Conductivity ◽  
Titanium Dioxide ◽  
First Principles ◽  
Great Influence ◽  
Experimental Results ◽  
First Principle ◽  
Oxygen Conductivity ◽  
Metal Titanium ◽  
Rutile Titanium Dioxide

It is the hot point of the present study to obtain the metal titanium by using the carbon-titanium-oxygen electrolysis. The electrical conductivity, melting point and hardness of C-Ti-O have great influence on the feasibility of electrolysis process. In this paper, the conductivity of rutile titanium dioxide, carbon replacement solid solution (20%, 50%, 80%) and titanium carbide are calculated by first principles. It was found that the more carbon substituted rutile titanium dioxide, the better its conductivity. The electrical conductivity of objects are changed from semiconductors to good conductors. The experimental results show that the conductivity of the experimental results is higher than that of the calculated ones, which may be due to the existence of a large number of hole-excited elements.

Investigation of Elastic Properties of Rutile Titanium Dioxide from First Principles

2021 ◽  
pp. 203-210
Author(s):  
Supreet Mohanty ◽  
Shubham ◽  
Rajesh Kumar Prusty ◽  
Bankim Chandra Ray
Keyword(s):  
Titanium Dioxide ◽  
Elastic Properties ◽  
First Principles ◽  
Rutile Titanium Dioxide

Structural Stability and Electronic Properties of Fe-Doped B13C2: First-Principles Investigation

2013 ◽  
Vol 652-654 ◽  
pp. 344-347
Author(s):  
Yi Wei Qin ◽  
Sen Kai Lu
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Electronic Properties ◽  
First Principles ◽  
Structural Unit ◽  
Covalent Bond ◽  
Structure Stability ◽  
First Principle ◽  
First Principle Calculations ◽  
Pseudo Potential

Structure stability and electronic properties of Fe-doped boron carbides (B13C2) were studied using the first principle calculations based on plane wave pseudo-potential theory. The calculated results showed that the Fe-doped boron carbide representative stable structural is Fe substituting C atom on the end of chain C-B-C. The band structure and density of states (DOS) indicated that the coexistence of [C-B-Fe] ε+-[B11C] ε- structural unit made electrical conductivity increased. As the covalent bond of Fe-B was weaker than those of B-B and B-C, the thermal conductivity decreased for Fe-doped B13C2, thermoelectric property of Fe-doped boron carbides has been improved.

Solid solution of aluminum oxide in rutile titanium dioxide

1969 ◽  
Vol 73 (7) ◽  
pp. 2157-2162 ◽  
Author(s):  
Richard A. Slepetys ◽  
Philip A. Vaughan
Keyword(s):  
Solid Solution ◽  
Titanium Dioxide ◽  
Aluminum Oxide ◽  
Rutile Titanium Dioxide

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.

Effects of graphene on morphology, fracture toughness, and electrical conductivity of titanium dioxide

2021 ◽  
pp. 108319
Author(s):  
L. Nadaraia ◽  
N. Jalabadze ◽  
L. Khundadze ◽  
L. Rurua ◽  
M. Japaridze ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Fracture Toughness ◽  
Titanium Dioxide

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.

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