Magnesium Diffusion at Dislocation in Wurtzite-Type GaN Crystal

The behavior of interstitial Mg atoms at an edge dislocation is studied in the wurtzite-type GaN crystal by molecular dynamics (MD) simulation. Parameters for a two-body interatomic potential are determined by the Hartree–Fock ab initio method. First, an edge dislocation extending to the [0001] direction is generated in an MD basic cell composed of about 11,000 atoms. Second, Mg atoms are placed at substitutional and interstitial positions in the MD basic cell, and the Mg atoms are traced. It is found that the diffusivity of Mg atoms at a dislocation is enhanced along the dislocation. At 1000 K, the diffusivity of interstitial Mg atoms inside the dislocation core is approximately three orders of magnitude larger than that of interstitial Mg atoms located outside the dislocation. The enhanced diffusion along the dislocation originates from unbalanced atomic forces between the Mg atom and surrounding atoms.