Misorientation dependence of atomic structure and energy of < 10(1)over- bar0 > symmetric tilt boundaries in magnesium

A Ostapovets and AD Sheikh-Ali, PHILOSOPHICAL MAGAZINE, 98, 3235-3246 (2018).

DOI: 10.1080/14786435.2018.1524160

Twelve < 10 (1) over bar0 > symmetric tilt boundaries in magnesium spanning misorientation range 78.29 degrees <= theta <= 145.85 degrees are investigated with molecular dynamics simulation at 0 K, using an embedded-atom method. Three favoured boundaries are identified in this range: 1 (2) over bar 1478.29 degrees, 1 (2) over bar 12116.88 degrees and 1 (2) over bar 11145.85 degrees. Boundary structures intermediate between the first two boundaries are predicted by the structural unit model, which cannot be applied, however, to the misorientation range 116.88 degrees < theta < 145.85 degrees. A sharp transition between the structural units of the 1 (2) over bar 12116.88 degrees and 1 (2) over bar 11145.85 degrees boundaries is observed within the narrow misorientation range 135 degrees < theta < 138 degrees at or close to the energy maximum. The transition is obviously caused by avoidance of long-range compatibility stresses between these units.

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