Indium segregation induced by c-screw dislocations in wurtzite InGaN and InAlN alloys was investigated using molecular dynamics based upon Stillinger–Weber potentials. Beginning with the analysis of atomic structures and energetic stability of c-screw dislocations in AlN, GaN, and InN compounds, their interaction with In atoms in GaN and AlN was explored. The results showed that In atoms reduce the core energy of c-screw dislocation when they were located at the center of the core region. The distance dependence of the interaction energy indicated that In atoms will tend to gather around the dislocation line and form an In-rich region. These results agreed with experimental data for InGaN and presaged a similar behaviour in InAlN.

Role of c-Screw Dislocations on Indium Segregation in InGaN and InAlN Alloys. H.Lei, J.Chen, P.Ruterana: Applied Physics Letters, 2010, 96[16], 161901