Neural Network Based Modeling of Grain Boundary Complexions Localized in Simple Symmetric Tilt Boundaries Σ3 (111) and Σ5 (210)

The grain boundary character distribution in an Fe-1%Si steel has been measured as a function of lattice misorientation and boundary plane orientation. There is a weak texture in the space of grain boundary planes that favors the {110} orientation. At specific misorientations, the anisotropy is larger. For example, when the lattice misorientation is 60° around [111], symmetric tilt boundaries comprised of two {110} planes on either side of the interface dominate the population. The results are consistent with observations suggesting that in a range of crystalline materials, the low energy, low index surface planes are found to dominate the distribution of internal interfaces.

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Atomistic Simulations of [001] Symmetric Tilt Boundaries in Ni3Al

MRS Proceedings ◽

10.1557/proc-81-45 ◽

1986 ◽

Vol 81 ◽

Cited By ~ 11

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

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Grain Boundary Structure and Its Energy of Symmetric Tilt Boundary in Copper

Materials Science Forum ◽

10.4028/www.scientific.net/msf.467-470.807 ◽

2004 ◽

Vol 467-470 ◽

pp. 807-812 ◽

Cited By ~ 3

Author(s):

Naoki Takata ◽

Kenichi Ikeda ◽

Fusahito Yoshida ◽

H. Nakashima ◽

Hiroshi Abe

Keyword(s):

Grain Boundary ◽

Free Volume ◽

Atomic Structure ◽

Boundary Energy ◽

Tilt Boundary ◽

Grain Boundary Energy ◽

Structural Units ◽

Symmetric Tilt ◽

Tilt Boundaries ◽

Symmetric Tilt Boundary

In the present study, grain boundary energy and atomic structure of <110> symmetric tilt boundaries in copper were evaluated by molecular dynamics (MD) simulation. From the simulations, the grain boundary energy of <110> symmetric tilt boundaries depended on misorientation angle and there were large energy cusps at the misorientation angles which corresponded to (111) S 3 and (113) S 11 symmetric tilt boundaries. It was found that the atomic structure of each <110> symmetric tilt boundary was described by the combination of three kinds of structural units which consisted of (331) S 19, (111) S 3 and (113) S 11 symmetric tilt boundaries and two single crystal units which consisted of (110) S 1and (001) S 1 single crystals. From the the analysis of the excess free volume in each grain boundary, it was found that the energy of structural units depended on the excess free volume of the units and that the misorientation dependence of grain boundary energy agreed with that of the free volume in grain boundaries.

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