scholarly journals Insight into the mechanical, thermodynamics and superconductor properties of NbRuB via first-principles calculation

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Wenyan Tian ◽  
Haichuan Chen
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Insight Into

scholarly journals First-Principles Calculation for the Influence of C and O on the Mechanical Properties of γ-TiAl Alloy at High Temperature

Metals ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 262
Author(s):  
Jiahua Wang ◽  
Yong Lu ◽  
Xiaohong Shao
Keyword(s):  
Mechanical Properties ◽  
High Temperature ◽  
First Principles ◽  
Tial Alloy ◽  
Mechanical Performance ◽  
Phonon Dispersion ◽  
External Pressure ◽  
First Principles Calculation ◽  
Insight Into ◽  
Phonon Dispersion Relations

The elastic constants of temperature dependence, thermal expansion coefficient and phonon dispersion relations of γ-TiAl doped with C/O have been investigated using first-principles calculations in order to gain insight into the mechanical performance of γ-TiAl in cases of high temperature. This study shows that γ-TiAl maintains stability at high temperatures introduced by C or O atoms. Importantly, the hardness increases and retains excellent resistance to external pressure. The results indicate that even if the TiAl alloy is doped with C or O atoms, it can also exhibit excellent mechanical properties at a high temperature.

Research on electronic structure and optical characteristic of S-adsorbed 3C–SiC

2020 ◽  
Vol 34 (32) ◽  
pp. 2050372
Author(s):  
Xuefeng Lu ◽  
Zhihong Cui ◽  
Xin Guo ◽  
Junqiang Ren ◽  
Hongtao Xue ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Energy Levels ◽  
Dielectric Materials ◽  
First Principles Calculation ◽  
Ultraviolet Region ◽  
Adsorption System ◽  
Adsorption Energies ◽  
Insight Into ◽  
Adsorption Systems

An insight into electronic structure and optical feature of S-adsorbed 3C–SiC (111) surface is carried out employing first-principles calculation. It is found that the [Formula: see text] and B position systems with adsorption energies of 3.880 and 3.895, respectively, are relatively stable compared to the [Formula: see text] and C systems. Impurity energy levels are present near Fermi level in C and [Formula: see text] position adsorption systems and the band-gap decreases obviously in the two systems. A raindrop-like electron cloud of S atom can be observed in [Formula: see text] adsorption system and the order of the chemical bond strength in the adsorption system is [Formula: see text]. The B and [Formula: see text] adsorption systems have good light permeability in the visible and infrared regions, while the C and [Formula: see text] adsorption systems are relatively suitable as dielectric materials and have high service life when they as devices in the ultraviolet region.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
Sign in / Sign up

Export Citation Format

Share Document