TheΣ=9 grain boundary(GB)structures ofαiron 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 a...TheΣ=9 grain boundary(GB)structures ofαiron 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.展开更多
基金Supported by the Science Fund of the Chinese Academy of Sciences.
文摘TheΣ=9 grain boundary(GB)structures ofαiron 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.
