ABSTRACT
Twelve symmetric tilt boundaries in magnesium spanning misorientation range 78.29° ≤ θ ≤ 145.85° are investigated with molecular dynamics simulation at 0 K, using an embedded-atom method. Three favoured boundaries are identified in this range:
78.29°,
116.88° and
145.85°. 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° < θ < 145.85°. A sharp transition between the structural units of the
116.88° and
145.85° boundaries is observed within the narrow misorientation range 135° < θ < 138° at or close to the energy maximum. The transition is obviously caused by avoidance of long-range compatibility stresses between these units.
GRAPHICAL ABSTRACT
![](/cms/asset/a09b2bfc-d45f-417b-8963-b64a62de7fe1/tphm_a_1524160_uf0001_oc.jpg)