Effect of alloying elements on the ideal strength and charge redistribution of γ′-Ni3Al: a first-principles study of tensile deformation

RSC Advances ◽  
2016 ◽  
Vol 6 (81) ◽  
pp. 77489-77498 ◽  
Author(s):  
Minru Wen ◽  
Chong-Yu Wang
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Tensile Deformation ◽  
Alloying Elements ◽  
Ideal Strength ◽  
Charge Redistribution ◽  
First Principles Study ◽  
The Ideal ◽  
Effect Of Alloying

The effect of the alloying elements on the σIT of γ′-Ni3Al along three characteristic directions was investigated using DFT calculations.

Effect of alloying elements on dislocation in NiAl: A first-principles study

2013 ◽  
Vol 417 ◽  
pp. 9-12 ◽  
Author(s):  
Bai Lin Lü ◽  
Guo Qing Chen ◽  
Shen Qu ◽  
Hui Su ◽  
Wen Long Zhou
Keyword(s):  
First Principles ◽  
Alloying Elements ◽  
First Principles Study ◽  
Effect Of Alloying

[P3] Effects of doping Ta on the ideal strength of γ’ Co3(Al, W) phase: A first principles study

Calphad ◽  
2015 ◽  
Vol 51 ◽  
pp. 372
Author(s):  
Weiwei Xu ◽  
Yi Wang ◽  
Cuiping Wang ◽  
Xingjun Liu ◽  
Zi-Kui Liu
Keyword(s):  
First Principles ◽  
Ideal Strength ◽  
First Principles Study ◽  
The Ideal

scholarly journals First-principles study of coadsorption of Cu2+ and Cl− ions on the Cu (110) surface

RSC Advances ◽  
2020 ◽  
Vol 10 (14) ◽  
pp. 8212-8217
Author(s):  
Khoong Hong Khoo ◽  
Bharathi Madurai Srinivasan ◽  
Ramanarayan Hariharaputran ◽  
Chaitanya Amol Joshi ◽  
David Wu Tai-Yen ◽  
...  
Keyword(s):  
Free Energy ◽  
Dft Calculations ◽  
First Principles ◽  
Electrode Potential ◽  
Free Energy Of Adsorption ◽  
First Principles Study

Free energy of adsorption for the most stable phases predicted by DFT calculations as a function of electrode potential.

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