Atomistic Simulation of Grain Boundaries of the Twin Limited Structure in Ni3Al

AbstractEmbedded atom method molecular dynamics simulations of low Σ grain boundaries in Ni3Al are presented. The results show that the grain boundary plane has a larger effect on grain boundary energy than the Σ value, rigid body translations and stoichiometry. Assessment of the energies of Σ3n (n ≥ 1) grain boundaries in Ni3Al for various grain boundary planes indicates that only the Σ3 grain boundary is energetically preferred. The implications of this result for the development of the twin limited structure based on energetic considerations are discussed.

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Preferred inclinations of grain boundaries in epitaxially grown bicrystalline thin films of gold

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100109318 ◽

1978 ◽

Vol 36 (1) ◽

pp. 434-435

Author(s):

F. Cosandey ◽

Y. Komem ◽

C. L. Bauer

Keyword(s):

Grain Boundary ◽

Grain Boundaries ◽

Boundary Energy ◽

Boundary Plane ◽

Boundary Structure ◽

Structural Elements ◽

Grain Boundary Energy ◽

Transmission Electron ◽

A New Technique ◽

Misorientation Of Grains

Energy and concomitant structure of grain boundaries are related to inclination of the boundary plane as well as misorientation of grains defining the boundary. Although increasing information is becoming available on variation of grain boundary energy with misorientation, still relatively little is known about variation of grain boundary energy with inclination. The purpose of this research is to examine preferred inclinations of preselected grain boundaries in gold by transmission electron microscopy (TEM) in order to identify principal structural elements and to relate these elements to the energy of special grain boundary configurations.Grain boundaries examined in this research are produced by a new technique involving vapor deposition of gold on common (001) surfaces of bicrystalline substrates of NaCl, characterized by preselected rotation about a common [001] axis, and subsequent epitaxial growth to form a bicrystalline thin film. These films are then removed from their substrates and examined by TEM. The principal advantage of this technique is that the grain boundary is formed during the deposition and growth process, thus resulting in a more perfect boundary structure while eliminating necessity of a separate bonding operation.

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Computer simulation on surfaces and [001] symmetric tilt grain boundaries in Ni, Al, and Ni3Al

Journal of Materials Research ◽

10.1557/jmr.1989.0062 ◽

1989 ◽

Vol 4 (1) ◽

pp. 62-77 ◽

Cited By ~ 151

Author(s):

S. P. Chen ◽

D. J. Srolovitz ◽

A. F. Voter

Keyword(s):

Grain Boundary ◽

Grain Boundaries ◽

Structural Unit ◽

Boundary Energy ◽

Boundary Structure ◽

Grain Boundary Energy ◽

Local Composition ◽

Embedded Atom ◽

Grain Boundary Structure ◽

Unit Model

We have used “local volume” (embedded atom) type potentials to study the surfaces and grain boundaries of Ni, Al, and Ni3Al. The simulations show that with appropriately fit potentials, the surface and grain boundary structure can be realistically calculated. The surface rippling and relaxation show good agreement with experiments. The energies of most surfaces and grain boundaries also agree with existing data. The structural unit model for grain boundaries in Ni3Al shows the same generic units as in pure metals, but with large variations due to distortions and multiplicity. The utility of the structural unit model is thus more limited for alloys. The grain boundary energies were found to be the highest for Al-rich Ni3Al grain boundaries, and depend significantly on the local composition of the grain boundary. The cusps in the grain boundary energy as a function of misorientation angle are different for different grain boundary stoichiometries. The Ni3Al grain boundaries have approximately the same grain boundary energy and cohesive energy as that of Ni.

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The effect of the grain boundary plane on transport properties of grain boundaries in YBa2Cu3O6+x

Physica C Superconductivity ◽

10.1016/s0921-4534(02)01973-1 ◽

2003 ◽

Vol 384 (3) ◽

pp. 377-382

Author(s):

Michael B. Field ◽

Dean J. Miller

Keyword(s):

Grain Boundary ◽

Grain Boundaries ◽

Transport Properties ◽

Boundary Plane ◽

Grain Boundary Plane

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The role of grain boundary plane orientation on intergranular corrosion of symmetric and asymmetric [110] tilt grain boundaries in directionally solidified pure copper

Scripta Materialia ◽

10.1016/j.scriptamat.2004.03.016 ◽

2004 ◽

Vol 50 (12) ◽

pp. 1417-1421 ◽

Cited By ~ 32

Author(s):

H. Miyamoto ◽

K. Ikeuchi ◽

T. Mimaki

Keyword(s):

Grain Boundary ◽

Grain Boundaries ◽

Intergranular Corrosion ◽

Pure Copper ◽

Boundary Plane ◽

Directionally Solidified ◽

Plane Orientation ◽

Grain Boundary Plane

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The Variation of Grain Boundary Energy in Copper with Boundary Plane Orientation

MRS Proceedings ◽

10.1557/proc-122-61 ◽

1988 ◽

Vol 122 ◽

Cited By ~ 3

Author(s):

R. Omar ◽

H. Mykura

Keyword(s):

Grain Boundary ◽

Boundary Energy ◽

Boundary Plane ◽

Grain Boundary Energy ◽

Plane Orientation

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Effect of Grain Boundary Energy Anisotropy on Faceting and Migration of Low Angle Grain Boundaries

Materials Science Forum ◽

10.4028/www.scientific.net/msf.783-786.1634 ◽

2014 ◽

Vol 783-786 ◽

pp. 1634-1639

Author(s):

Dmitri A. Molodov ◽

Jann Erik Brandenburg ◽

Luis Antonio Barrales-Mora ◽

Günter Gottstein

Keyword(s):

Grain Boundary ◽

Grain Boundaries ◽

Elevated Temperatures ◽

Boundary Energy ◽

Migration Behavior ◽

Grain Boundary Energy ◽

Contrast Imaging ◽

Orientation Contrast ◽

And Migration ◽

Twist Boundaries

The faceting and migration behavior of low angle <100> grain boundaries in high purity aluminum bicrystals was investigated. In-situ technique based on orientation contrast imaging was applied. In contrast to the pure tilt boundaries, which remained straight/flat and immobile during annealing at elevated temperatures, mixed tilt-twist boundaries readily assumed a curved shape and steadily moved under the capillary force. Computational analysis revealed that this behavior is due to the inclinational anisotropy of grain boundary energy, which in turn depends on boundary geometry – the energy of pure tilt low angle <100> boundaries is anisotropic, whereas that of mixed tilt-twist boundaries isotropic with respect to boundary inclination.

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Grain-Boundary Energy and Grain-Boundary Groove Angles in Ice

Journal of Glaciology ◽

10.1017/s0022143000022255 ◽

1972 ◽

Vol 11 (62) ◽

pp. 265-277 ◽

Cited By ~ 12

Author(s):

Shigenao Suzuki ◽

Daisuke Kuroiwa

Keyword(s):

Grain Boundary ◽

Grain Boundaries ◽

Boundary Energy ◽

Grain Boundary Energy ◽

Boundary Groove ◽

Grain Boundary Grooves

Abstract Relative grain-boundary energies in ice were measured as a function of mismatch angles made by the c-axes or a-axes in grains, using ice specimens having triple grain boundaries. It was found that the Read–Shockley equation for grain-boundary energy was valid for grain boundaries tilted between 0° and 15°. Angles of the solid–vapour grain-boundary groove in ice were measured by the use of micro-interferometry at grain-boundary grooves covered with extremely thin metalic foil. The data were compared with those measured by a silvered replica of grain-boundary grooves.

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Structure of a Near-Coincidence Σ9 Tilt Grain Boundary in Aluminum

MRS Proceedings ◽

10.1557/proc-159-365 ◽

1989 ◽

Vol 159 ◽

Cited By ~ 3

Author(s):

M. J. Mills ◽

G. J. Thomas ◽

M. S. Daw ◽

F. Cosandey

Keyword(s):

Grain Boundary ◽

Interface Structure ◽

Embedded Atom Method ◽

Embedded Atom ◽

Grain Boundary Plane ◽

Transmission Electron ◽

Symmetric Structures ◽

Atomically Flat ◽

Image Simulations

ABSTRACTA systematic study of the structure of tilt grain boundaries in aluminum has been initiated. High resolution transmission electron microscopy is being used to examine the interface structure of several bicrystals with <110> tilt axes. In this paper, we report the structure determination of a grain boundary close to the Σ9 (221) symmetric orientation. The grain boundary plane, which appears wavy at lower magnification, is actually composed of atomically flat microfacets. Two distinct, symmetric structures with (221) boundary planes have been identified within individual microfacets. These observations have been compared with structures calculated using the Embedded Atom Method. The semi-quantitative comparison between the observed and predicted grain boundary structures is accomplished using multislice image simulations based on the calculated structures. The results of these comparisons and the evaluation of the relative energies of the microfacets are discussed.

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Survey of Grain Boundary Energies in Four Elemental Metals

Materials Science Forum ◽

10.4028/www.scientific.net/msf.715-716.179 ◽

2012 ◽

Vol 715-716 ◽

pp. 179-179

Author(s):

David L. Olmsted ◽

Elizabeth A. Holm ◽

Stephen M. Foiles

Keyword(s):

Grain Boundary ◽

Grain Boundaries ◽

Energy Minimization ◽

Boundary Energy ◽

Atomic Scale ◽

Energy Structure ◽

Grain Boundary Energy ◽

Fcc Metals ◽

Composition And Structure ◽

Boundary Properties

Grain boundary properties depend on both composition and structure. To test the relative contributions of composition and structure to the grain boundary energy, we calculated the energy of 388 grain boundaries in four elemental, fcc metals: Ni, Al, Au and Cu. We constructed atomic-scale bicrystals of each boundary and subjected them to a rigorous energy minimization process to determine the lowest energy structure. Typically, several thousand boundary configurations were examined for each boundary in each element.

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