First-Principles Investigation of Intergranular Fracture in Copper by Grain Boundary Segregation of Sulfur

2017 ◽  
Vol 140 (1) ◽  
Author(s):  
Xudong Wang ◽  
Lahouari Benabou
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Cohesive Energy ◽  
Boundary Segregation ◽  
Grain Boundary Segregation ◽  
First Principles Calculations ◽  
Order Of Magnitude ◽  
Symmetrical Tilt ◽  
Solute Atoms ◽  
Tilt Grain Boundary

Grain boundary (GB) embrittlement by sulfur in fcc CuΣ5(012)[100] symmetrical tilt grain boundary (STGB) is simulated by first-principles calculations. The surface and grain boundary segregation energies are estimated by progressively placing solute atoms in the potential segregation sites in the boundaries. Based on the calculated segregation energies, the cohesive energy of the grain boundary is evaluated as a function of the sulfur atoms concentration. It is found that, when a two atomic layers’ concentration is attained, the cohesive energy is reduced by one order of magnitude compared to its value for the clean grain boundary.

Co-segregation behavior of Sc and Zr solutes and their effect on the Al Σ5 (210) [110] symmetrical tilt grain boundary: a first-principles study

2019 ◽  
Vol 21 (35) ◽  
pp. 19437-19446
Author(s):  
Zhengbing Xiao ◽  
Jiawei Hu ◽  
Yu Liu ◽  
Fang Dong ◽  
Yuanchun Huang
Keyword(s):  
Mechanical Properties ◽  
Grain Boundary ◽  
First Principles ◽  
First Principles Calculations ◽  
Segregation Behavior ◽  
First Principles Study ◽  
Symmetrical Tilt ◽  
Tilt Grain Boundary

The research into the co-segregation behavior of Sc and Zr solutes and their effect on the mechanical properties of the Al Σ5 (210) [110] grain boundary was carried out by first principles calculations.

Solute effects on the Σ3 111[11-0] tilt grain boundary in BCC Fe: Grain boundary segregation, stability, and embrittlement

2020 ◽  
Vol 171 ◽  
pp. 109271 ◽  
Author(s):  
Yong-Jie Hu ◽  
Yi Wang ◽  
William Y. Wang ◽  
Kristopher A. Darling ◽  
Laszlo J. Kecskes ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Boundary Segregation ◽  
Grain Boundary Segregation ◽  
Tilt Grain Boundary ◽  
Segregation Stability

scholarly journals Grain boundary segregation in Ni-base alloys: A combined atom probe tomography and first principles study

2021 ◽  
Vol 221 ◽  
pp. 117354
Author(s):  
Anna Sophie Ebner ◽  
Severin Jakob ◽  
Helmut Clemens ◽  
Reinhard Pippan ◽  
Verena Maier-Kiener ◽  
...  
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Atom Probe Tomography ◽  
Boundary Segregation ◽  
Atom Probe ◽  
Grain Boundary Segregation ◽  
First Principles Study

The formation of H bubbles at small-angle tilt grain boundaries in W films

2016 ◽  
Vol 18 (48) ◽  
pp. 33103-33108 ◽  
Author(s):  
Zhihai He ◽  
H. Y. He ◽  
R. Ding ◽  
B. C. Pan ◽  
J. L. Chen
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Small Angle ◽  
First Principles ◽  
First Principles Calculations ◽  
Tilt Grain Boundary

The accumulation of H at the small-angle tilt grain boundary (GB) in the W(001) surface is investigated, on the basis of the first-principles calculations.

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