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Interactions of twin boundaries with intrinsic point defects and carbon in silicon
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10.1063/1.4819172
/content/aip/journal/jap/114/8/10.1063/1.4819172
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/8/10.1063/1.4819172

Figures

Image of FIG. 1.
FIG. 1.

Two-dimensional projection of simulation domain with 3D-periodic boundary conditions for the Σ9(221) twin boundary as initialized (left) and after relaxation (right). Orange and blue atomic colors denote A and B lattice orientations (see Table I ), respectively. The yellow atoms in the grain center in (b) represent the distorted environment around a single self-interstitial that was introduced following GB relaxation.

Image of FIG. 2.
FIG. 2.

YZ-projections of the three relaxed twin boundary core structures. (a) Σ3(111), (b) Σ9(221), and (c) Σ27(552). Along the -direction, the structures shown correspond to 8, 2, and 1 repeated periods of the grain boundary, respectively. The labeled atoms represent all distinct core sites for each GB. Orange and blue atomic colors denote perfect diamond co-ordination and twin environment, respectively.

Image of FIG. 3.
FIG. 3.

Point defect formation energy as a function of center-of-mass distance to nearest twin boundary. Left column shows self-interstitial results (blue), right shows vacancy results (orange). Top row—Σ3(111), middle row—Σ9(221), and bottom row—Σ27(552) twin boundaries. All energies computed with the EA potential.

Image of FIG. 4.
FIG. 4.

Point defect formation energy as a function of center-of-mass distance to nearest twin boundary. Left column shows self-interstitial results (blue) and right shows vacancy results (orange). Top row—Σ3(111), middle row—Σ9(221), and bottom row—Σ27(552) twin boundaries. All energies computed with the SW potential.

Image of FIG. 5.
FIG. 5.

Left—Vacancy formation energy as a function of center-of-mass distance to nearest Σ9(221) twin boundary computed with the EA (top), EDIP (middle), and SW (bottom) potentials. Right—Corresponding separation distance distribution functions for the vacancy at T/Tm = 0.85.

Image of FIG. 6.
FIG. 6.

Interaction energy between substitutional impurity atoms and the Σ9(221) GB core sites. Red diamonds—C with EA, green circles—C with ZBL, and blue squares—Ge with T3.

Image of FIG. 7.
FIG. 7.

Interaction energy between substitutional impurity atoms and silicon Σ27(552) GB core sites. Red diamonds—C with EA, green circles—C with ZBL, and blue squares—Ge with T3.

Image of FIG. 8.
FIG. 8.

Atomic hydrostatic pressure map in the vicinity of the three twin boundaries. (a) Σ3(111), (b) Σ9(221), and (c) Σ27(552) twins. Negative and positive pressure values represent tensile and compressive pressure, respectively: Red ∼ −3 GPa, Orange ∼ −2 GPa, Yellow ∼ −1 GPa, Green ∼ 0, Cyan ∼ +1 GPa, and Blue ∼ +3 GPa.

Tables

Generic image for table
Table I.

Grain orientations used to construct the different twin boundary models.

Generic image for table
Table II.

Twin boundary formation energy as a function of twin order. The values are computed with the EA, SW, and EDIP empirical potentials.

Generic image for table
Table III.

Point defect binding energies (in eV) for different potential models and twin boundaries.

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/content/aip/journal/jap/114/8/10.1063/1.4819172
2013-08-23
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Interactions of twin boundaries with intrinsic point defects and carbon in silicon
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/8/10.1063/1.4819172
10.1063/1.4819172
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