Grain boundary energy and structure of α-Fe〈110〉 symmetric tilt boundary

For clarification of the grain boundary energy and its structure of α-Fe〈110〉 symmetric tilt boundaries, the atomic structure was obtained by molecular dynamic method. The obtained results are summarized as follows. The grain boundary energy of 〈110〉 symmetric tilt boundary strongly depends on misorientation angle. There are two large energy cusps at the angles which correspond to (112)Σ3 and (332)Σ11 symmetric tilt boundaries and are small cusps at (334)Σ17 and (114)Σ9 boundaries. It was found that (112)Σ3 and (111)Σ3 boundaries are consist with the single structure unit, and (332)Σ11, (334)Σ17 and (114)Σ9 boundaries are consist with the structure units composed from two different structure units, one by one.