Computer Simulation of the Structure of High Angle Grain Boundaries
The structure of a 36.8 degree  tilt boundary with the boundary symmetrically located between equivalent (110) planes was determined using various pairwise potentials. The calculation was done in a two-stage process. First one crystal was allowed to translate with respect to the other, and then the atoms were allowed to move from their lattice sites. The resulting structures were consistent with experimental evidence.
KeywordsPerfect Crystal Morse Potential Tilt Axis Sublimation Energy Atomistic Relaxation
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