Atomistic Modeling of Grain Boundary Fracture in Diamond

1998 ◽  
Vol 539 ◽  
Author(s):  
O.A. Shenderova ◽  
D.W. Brenner ◽  
A. Omeltchenko ◽  
X. Su ◽  
L. Yang
Keyword(s):  
Grain Boundary ◽  
Polycrystalline Diamond ◽  
Atomistic Modeling ◽  
Crack Behavior ◽  
Bond Order Potential ◽  
Symmetrical Tilt ◽  
Grain Boundary Fracture ◽  
Dynamics Simulations ◽  
Cohesive Energies ◽  
Boundary Fracture

AbstractMolecular dynamics simulations using a bond-order potential were carried out to investigate the behavior under load of several <001> and <011> symmetrical tilt grain boundaries in diamond. Cohesive energies, work for fracture, maximum stresses and strains as functions of the type of grain boundary were evaluated. It was found that special short-periodic GBs possess higher strength and resistance to a crack propagation than GBs in the nearby misorientation range. Crack behavior in polycrystalline diamond samples under an applied load was also simulated, and found to be predominantly transgranular.

Atomistic Aspects of Crack Propagation Along High Angle Grain Boundaries

1996 ◽  
Vol 460 ◽  
Author(s):  
Diana Farkas
Keyword(s):  
Grain Boundary ◽  
Atomistic Simulations ◽  
High Angle ◽  
Brittle Behavior ◽  
Embedded Atom ◽  
Tilt Boundaries ◽  
Symmetrical Tilt ◽  
Grain Boundary Fracture ◽  
Tilt Grain Boundary ◽  
Boundary Fracture

ABSTRACTWe present atomistic simulations of the crack tip configuration near a high angle Σ= 5 [001](210) symmetrical tilt grain boundary in NiAl. The simulations were carried out using molecular statics and embedded atom (EAM) potentials. The cracks are stabilized near a Griffith condition involving the cohesive energy of the grain boundary. The atomistic configurations of the tip region are different in the presence of the high angle grain boundary than in the bulk. Three different configurations of the grain boundary were studied corresponding to different local compositions. It was found that in ordered NiAl, cracks along symmetrical tilt boundaries show a more brittle behavior for Al rich boundaries than for Ni-rich boundaries. Lattice trapping effects in grain boundary fracture were found to be more significant than in the bulk.

HYDROGEN EMBRITTLEMENT AND GRAIN BOUNDARY FRACTURE

1986 ◽  
pp. 717-722
Author(s):  
I.M. Robertson ◽  
T. Tabata ◽  
W. Wei ◽  
F. Heubaum ◽  
H.K. Birnbaum
Keyword(s):  
Hydrogen Embrittlement ◽  
Grain Boundary ◽  
Grain Boundary Fracture ◽  
Boundary Fracture

Detection of Hydrogen Release from the Grain Boundary Fracture Zone in 7075 Aluminum Alloy

PRICM ◽  
2013 ◽  
pp. 3403-3408
Author(s):  
Keitaro Horikawa ◽  
Shunsuke Hokazono ◽  
Kenichi Tanigaki ◽  
Hidetoshi Kobayashi
Keyword(s):  
Aluminum Alloy ◽  
Grain Boundary ◽  
Fracture Zone ◽  
Hydrogen Release ◽  
7075 Aluminum Alloy ◽  
Grain Boundary Fracture ◽  
Boundary Fracture
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