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

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.

First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

2012 ◽  
Vol 54 ◽  
pp. 287-292 ◽  
Author(s):  
Xiao-Jun Chen ◽  
Meng-Xue Zeng ◽  
Ren-Nian Wang ◽  
Zhou-Sheng Mo ◽  
Bi-Yu Tang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study

scholarly journals First principles characterisation of bio–nano interface

2021 ◽  
Author(s):  
Ian Rouse ◽  
David Power ◽  
Erik G. Brandt ◽  
Matthew Schneemilch ◽  
Konstantinos Kotsis ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Computational Approach ◽  
Titania Nanoparticles ◽  
Coarse Grained ◽  
First Principles Study

We present a multiscale computational approach for the first-principles study of bio-nano interactions. Using titanium dioxide as a case study, we evaluate the affinity of titania nanoparticles to water and biomolecules through atomistic and coarse-grained techniques.

First principles study on electronic structure and elastic properties of LaCd and LaHg

2014 ◽  
Author(s):  
Hansa Devi ◽  
Gitanjali Pagare ◽  
S. S. Chouhan ◽  
Sankar P. Sanyal
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study

First-principles study of electronic structure, chemical bonding and elastic properties for new superconductor CaFeAs2

2017 ◽  
Vol 31 (02) ◽  
pp. 1650263
Author(s):  
J. G. Yan ◽  
Z. J. Chen ◽  
G. B. Xu ◽  
Z. Kuang ◽  
T. H. Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Density Of States ◽  
First Principles ◽  
Elastic Anisotropy ◽  
First Principles Calculation ◽  
Hard Material ◽  
Dirac Cone ◽  
First Time ◽  
New Superconductor

Using first-principles calculation we investigated the structural, electronic and elastic properties of paramagnetic CaFeAs2. Our results indicated that the density of states (DOS) was dominated predominantly by Fe-3[Formula: see text] states at Fermi levels, and stronger hybridization exists between As1 and As1 atoms. Three hole pockets are formed at [Formula: see text] and Z points, and two electronic pockets are formed at A and E points. The Dirac cone-like bands appear near B and D points. For the first time we calculated the elastic properties and found that CaFeAs2 is a mechanically stable and moderately hard material, it has elastic anisotropy and brittleness, which agrees well with the bonding picture and the calculation of Debye temperature ([Formula: see text]).

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