Structures of (001) twist boundaries in gold. II. Results obtained by x-ray diffraction and computer simulation
- Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (US)
Absolute grain-boundary structure factors, {vert bar}{ital F}{sub {ital b}}{vert bar}, were measured for a series of (001) twist boundaries in gold by the x-ray-diffraction method described in the preceding paper. The series included the {Sigma}113({theta}=7.6{degree}), {Sigma}25({theta}=16.3{degree}), {Sigma}13({theta}=22.6{degree}), {Sigma}17({theta}=28.1{degree}), and {Sigma}5({theta}=36.9{degree}) boundaries ({theta} being the twist angle). The atomistic structures and {vert bar}{ital F}{sub {ital b}}{vert bar}'s of these boundaries were also calculated by computer simulation using the embedded-atom model. The calculated atomic relaxations in the boundary cores consisted mainly of rotations around the {ital O} lattice elements, in agreement with previous work, and became monotonically weaker as {theta} increased. A considerable degree of consistency between measured and calculated {vert bar}{ital F}{sub {ital b}}{vert bar}'s was obtained for all five boundaries. The calculated results faithfully tracked large measured decreases in {vert bar}{ital F}{sub {ital b}}{vert bar} as {theta} increased. Considerable consistency was found between measured and calculated sets of {vert bar}{ital F}{sub {ital b}}{vert bar}'s for individual boundaries, particularly for {Sigma}113 and {Sigma}25, where the scattering was relatively strong. For the weakly scattering {Sigma}5 boundary, the observed {vert bar}{ital F}{sub {ital b}}{vert bar}'s led to a most probable structure with small displacements which closely resembled the calculated structure. For the intermediate {Sigma}13 and {Sigma}17 boundaries, the limited number of measured {vert bar}{ital F}{sub {ital b}}{vert bar}'s was reasonably consistent with calculated values. It was therefore concluded that the atomistic boundary structures calculated by the embedded-atom model were essentially correct.
- OSTI ID:
- 5615020
- Journal Information:
- Physical Review (Section) B: Condensed Matter; (USA), Journal Name: Physical Review (Section) B: Condensed Matter; (USA) Vol. 40:5; ISSN PRBMD; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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