Developing a Realistic Grain Boundary Model to Study Solute Segregation from First Principles

2019 ◽  
Author(s):  
A. Clarke ◽  
M. Eberhart ◽  
M. Rajivmoorthy
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Solute Segregation ◽  
Boundary Model

Solute Segregation at Σ11(113)[110] Grain Boundary and Effect of the Segregation on Grain Boundary Cohesion in Aluminum from First Principles

2010 ◽  
Vol 654-656 ◽  
pp. 942-945 ◽  
Author(s):  
Tokuteru Uesugi ◽  
Kenji Higashi
Keyword(s):  
Free Surface ◽  
Grain Boundary ◽  
First Principles ◽  
Solute Segregation ◽  
First Principles Calculations ◽  
Symmetric Tilt ◽  
Tilt Grain Boundary ◽  
Grain Boundary Embrittlement ◽  
Boundary Embrittlement

We investigate the energy of segregation of solute Ca at symmetric tilt grain boundary in aluminum from the first-principles calculations. As energy of segregation of Ca is negative, Ca atoms tend to segregate at the grain boundary. Furthermore, on basis of the Rice-Wang model, we study the effect of the segregation of Ca on the grain boundary embrittlement of aluminum. Our first-principles calculations of energies of segregation at grain boundary and free surface show that Ca behaves as embrittler.

An atom probe tomography study of grain boundary segregation in nanocrystalline Ni-W

2005 ◽  
Vol 903 ◽  
Author(s):  
Andrew Detor ◽  
Michael K. Miller ◽  
Christopher A. Schuh
Keyword(s):  
Grain Boundary ◽  
Atom Probe Tomography ◽  
Boundary Segregation ◽  
Atom Probe ◽  
Solute Segregation ◽  
Grain Boundary Segregation ◽  
Distribution Analysis ◽  
Grain Sizes ◽  
Composition Fluctuations ◽  
20 Nm

AbstractAtom probe tomography is used to observe the solute distribution in electrodeposited nanocrystalline Ni-W alloys with three different grain sizes (3, 10, and 20 nm) and the results are compared with atomistic computer simulations. The presence of grain boundary segregation is confirmed by detailed analysis of composition fluctuations in both experimental and simulated structures, and its extent quantified by a frequency distribution analysis. In contrast to other nanocrystalline alloys, the present Ni-W alloys exhibit only a subtle amount of solute segregation to the intergranular regions. This finding is consistent with quantitative predictions for these alloys based upon a thermodynamic model of grain boundary segregation.

scholarly journals Equilibrium solute segregation to matrix- θ′ precipitate interfaces in Al-Cu alloys from first principles

2020 ◽  
Vol 4 (7) ◽  
Author(s):  
G. D. Samolyuk ◽  
M. Eisenbach ◽  
D. Shin ◽  
Y. N. Osetsky ◽  
A. Shyam ◽  
...  
Keyword(s):  
First Principles ◽  
Solute Segregation ◽  
Cu Alloys

Fast hydrogen diffusion along the Σ7 grain boundary of α-Al2O3: A first-principles study

2016 ◽  
Vol 41 (47) ◽  
pp. 22214-22220 ◽  
Author(s):  
Fei Wang ◽  
Wensheng Lai ◽  
Rusong Li ◽  
Bin He ◽  
Sufen Li
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Study ◽  
Α Al2o3
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