Insight into the influence of alloying elements on mechanical and thermodynamic properties of Nb3Si: A first-principles calculations

2017 ◽  
Vol 32 (19) ◽  
pp. 3642-3649 ◽  
Author(s):  
Yong Pan ◽  
Yuanhua Lin
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Alloying Elements ◽  
First Principles Calculations ◽  
Image Position ◽  
Insight Into

Abstract

scholarly journals Effect of alloying elements on the stacking fault energies of dilute al-based alloys

2018 ◽  
Vol 54 (2) ◽  
pp. 185-196 ◽  
Author(s):  
Q. Gao ◽  
H. Zhang ◽  
R. Yang ◽  
Z. Fan ◽  
Y. Liu ◽  
...  
Keyword(s):  
Shear Deformation ◽  
Systematic Study ◽  
First Principles ◽  
Theoretical Data ◽  
Stacking Fault ◽  
Alloying Elements ◽  
First Principles Calculations ◽  
Equilibrium Volume ◽  
Stacking Fault Energies ◽  
Insight Into

A systematic study of the stacking fault energy (?SF) for the dilute Al-based alloys (Al23X, Al47X and Al71X, where X = Al, Ag, Be, Ca, Cd, Co, Cu, Cr, Fe, Ga, Ge, Hf, In, K, La, Li, Mn, Mg, Ni, Na, Pb, Sc, Sn, Sr, Si, Ti, V, Zn, and Zr) has been performed by means of first-principles calculations. Alias shear deformation is adopted in the present investigations. The presently calculated ?SF for Al is in favorable accordance with experimental and other theoretical data. For the targeted elements, the calculations indicate that Na, Si, K, Ca, Sc, Ga, Ge, Sr, Zr, In, Sn, La, Hf, and Pb, in any concentration we considered, decrease the ?SF of Al, while Ag, Be, Cd, Co, Cu, Cr, Fe, Li, Mn, Mg, Ni, Ti, V, and Zn increase the ?SF of Al, when the concentration of alloying elements is 1.39 at. % in the system. With increasing concentration of alloying elements, Li, Mg, V, Ti, and Cd change from increasing the ?SF of Al to decreasing it, based on present investigations. Among the alloying elements, which decrease the ?SF of Al, La decreases the ?SF most significantly. It is also found that the ?SF of Al-X generally decreases with the increase of equilibrium volume. The results obtained in the present work provide an insight into the design of Al based alloys.

Phase stability, elastic, and thermodynamic properties of the L12 (Co,Ni)3(Al,Mo,Nb) phase from first-principles calculations

2017 ◽  
Vol 32 (11) ◽  
pp. 2100-2108 ◽  
Author(s):  
Qiang Yao ◽  
Shun-Li Shang ◽  
Kang Wang ◽  
Feng Liu ◽  
Yi Wang ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Image Position

Abstract

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.

Sign in / Sign up

Export Citation Format

Share Document