MOLECULAR DYNAMICS STUDY ON α IRON GRAIN BOUNDARY STRUCTURE AT DIFFERENT TEMPERATURES

The Σ=9 grain boundary (GB) structures of α iron at different temperatures were simulated with a molecular dynamical method. Johnson's potential was used and constant volume assumption was made. The maximum number of atoms was 1376. Temperature effects on the relaxed GB structures at 600K and at 900K were detected, while the difference between structures at OK and at 300K was negligible. Some techniques for speeding up the computing process were developed and the criterion of equiliblium was discussed.