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Effect of Cu and Ag solute segregation on βSn grain boundary diffusivity
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10.1063/1.3606421
/content/aip/journal/jap/110/1/10.1063/1.3606421
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/1/10.1063/1.3606421

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Planar diffusivity vs z-coordinate in the simulation cell. [h] is the maximum of the diffusion profile and [δ] is the width at [h]/2. Background is grain boundary rotated with z-axis parallel to planar diffusivity plot abscissa. Points on plot correspond to lattice planes in background separated by Δz.

Image of FIG. 2.
FIG. 2.

(Color online) Typical configuration of grain boundary with its interface loaded with smaller solute atoms (off-shade, orange in color). LEFT is a simulation snapshot after equilibration, and RIGHT is the same snapshot with the interface exposed for clarity.

Image of FIG. 3.
FIG. 3.

(Color online) LEFT minimization (near 0 K), CENTER equilibration, and RIGHT production structures. Black arrows indicate direction of motion of the block portion. Free atoms are movable in x, y, and z directions. Actual simulation cells are 3-dimensional and periodic in x and y directions.

Image of FIG. 4.
FIG. 4.

(Color online) Width-scaled self-diffusivity of Sn vs temperature for various solute atom quantities. LEFT is Ag solute; RIGHT is Cu solute. Points are an average and error bars are standard deviation from three or more simulation runs.

Image of FIG. 5.
FIG. 5.

(Color online) Planar self-diffusivity profiles in z-direction of Sn for various solute atom quantities of Ag at a particular temperature. Note different scales on each ordinate.

Image of FIG. 6.
FIG. 6.

(Color online) Self-planar diffusivity profiles in z-direction of Sn for various solute atom quantities of Cu at a particular temperature. Note different scales on each ordinate.

Image of FIG. 7.
FIG. 7.

(Color online) Diffusive width vs temperature for various solute concentrations. LEFT is Ag, and RIGHT is Cu. Circle points (black) are the pure βSn grain boundary widths. Points are an average and error bars are standard deviation from three or more simulation runs.

Image of FIG. 8.
FIG. 8.

(Color online) Rendered simulation snapshot of two grain boundaries at 450 K and containing 50 solute atoms in the interface.LEFT is Ag (off-shade, green in color), and RIGHT is Cu (off-shade, orange in color).

Image of FIG. 9.
FIG. 9.

(Color online) Self-planar diffusivity profiles of βSn in z-direction for solute atom quantities of 50 at various temperatures. LEFT is Ag, and RIGHT is Cu. Note different scales on ordinate.

Image of FIG. 10.
FIG. 10.

(Color online) Self-diffusivity of Sn vs temperature for various solute atom quantities. LEFT is Ag solute; RIGHT is Cu solute. Points are an average and error bars are standard deviation from three or more simulation runs.

Tables

Generic image for table
Table I.

Parameters for the MEAM potential.

Generic image for table
Table II.

Ag and Cu solute quantities and corresponding excess interfacial density.

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/content/aip/journal/jap/110/1/10.1063/1.3606421
2011-07-14
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effect of Cu and Ag solute segregation on βSn grain boundary diffusivity
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/1/10.1063/1.3606421
10.1063/1.3606421
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