Bonding characteristics and site occupancies of alloying elements in differentNb5Si3phases from first principles

2007 ◽  
Vol 76 (18) ◽  
Author(s):  
Yue Chen ◽  
Jia-Xiang Shang ◽  
Yue Zhang
Keyword(s):  
First Principles ◽  
Alloying Elements ◽  
Bonding Characteristics

A first-principles study of the diffusion coefficients of alloying elements in dilute α-Ti alloys

2016 ◽  
Vol 18 (25) ◽  
pp. 16870-16881 ◽  
Author(s):  
W. W. Xu ◽  
S. L. Shang ◽  
B. C. Zhou ◽  
Y. Wang ◽  
L. J. Chen ◽  
...  
Keyword(s):  
Chemical Bonding ◽  
First Principles ◽  
Diffusion Coefficients ◽  
Alloying Elements ◽  
Solute Diffusion ◽  
Key Factors ◽  
Comprehensive Investigation ◽  
Ti Alloys ◽  
Vibrational Features ◽  
Bonding Characteristics

We present a comprehensive investigation of the diffusion of alloying elements X in dilute α-Ti alloys. Besides the effect of solute size, two other key factors governing solute diffusion in dilute α-Ti are clarified: the chemical bonding characteristics and vibrational features of X–Ti pairs.

Site preference and atomic ordering in the ternary Rh5Ga2As: first-principles calculations

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nilanjan Roy ◽  
Sucharita Giri ◽  
Harshit ◽  
Partha P. Jana
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Density Functional ◽  
Structure Type ◽  
Site Preference ◽  
X Ray Diffraction ◽  
Atomic Ordering ◽  
Functional Theory ◽  
The Stability ◽  
Bonding Characteristics

Abstract The site preference and atomic ordering of the ternary Rh5Ga2As have been investigated using first-principles density functional theory (DFT). An interesting atomic ordering of two neighboring elements Ga and As reported in the structure of Rh5Ga2As by X-ray diffraction data only is confirmed by first-principles total-energy calculations. The previously reported experimental model with Ga/As ordering is indeed the most stable in the structure of Rh5Ga2As. The calculation detected that there is an obvious trend concerning the influence of the heteroatomic Rh–Ga/As contacts on the calculated total energy. Interestingly, the orderly distribution of As and Ga that is found in the binary GaAs (Zinc-blende structure type), retained to ternary Rh5Ga2As. The density of states (DOS) and Crystal Orbital Hamiltonian Population (COHP) are calculated to enlighten the stability and bonding characteristics in the structure of Rh5Ga2As. The bonding analysis also confirms that Rh–Ga/As short contacts are the major driving force towards the overall stability of the compound.

First-principles study of the bonding characteristics of TiAl(111)/Al2O3(0001) interface

2015 ◽  
Vol 60 ◽  
pp. 58-65 ◽  
Author(s):  
Baodong Wang ◽  
Jianhong Dai ◽  
Xin Wu ◽  
Yan Song ◽  
Rui Yang
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Bonding Characteristics
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