scholarly journals Atomistic Simulation Study of Cohesive Energy of Grain Boundaries in Alpha Iron under Gaseous Hydrogen Environment

2010 ◽  
Vol 59 (8) ◽  
pp. 589-595 ◽  
Author(s):  
Marika RIKU ◽  
Ryosuke MATSUMOTO ◽  
Shinya TAKETOMI ◽  
Noriyuki MIYAZAKI
Keyword(s):  
Grain Boundaries ◽  
Simulation Study ◽  
Cohesive Energy ◽  
Atomistic Simulation ◽  
Gaseous Hydrogen ◽  
Alpha Iron ◽  
Hydrogen Environment

Atomistic Simulations of [001] Symmetric Tilt Boundaries in Ni3Al

1986 ◽  
Vol 81 ◽  
Author(s):  
S. P. Chen ◽  
A. F. Voter ◽  
D. J. Srolovitz
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Simulation Study ◽  
Atomistic Simulation ◽  
Atomistic Simulations ◽  
Boundary Composition ◽  
Symmetric Tilt ◽  
Tilt Boundaries ◽  
Cohesive Energies

AbstractWe report a systematic atomistic simulation study of [001] symmetric tilt grain boundaries (GB) in Ni3Al, Ni, and Al. We found that the grain boundary energies and cohesive energies of Ni3Al and pure fcc Ni are approximately thesame. Grain boundary energies aid cohesive energies in Ni3Al depends stronglyon the grain boundary composition. The Al-rich boundaries have highest grain boundary energies and lowest cohesive energies. This offers an explanation for the stoichiometric effect on the boron ductilization

Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study

Calphad ◽  
2021 ◽  
Vol 74 ◽  
pp. 102317
Author(s):  
Won-Mi Choi ◽  
Jin-Soo Kim ◽  
Won-Seok Ko ◽  
Dong Geun Kim ◽  
Yong Hee Jo ◽  
...  
Keyword(s):  
Simulation Study ◽  
Atomistic Simulation ◽  
Computational Design ◽  
High Entropy Alloys ◽  
High Entropy
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