The general objective is to give a realistic numerical basis to fundamental concepts such as phase transition, chemical segregation and auto organization in Iron/Carbon systems, in relation with the CNT growth on iron catalysts. Novel algorithms and home-made codes are developed to treat of clusters carrying up to a few thousands of atoms. This work develops along two lines:
This research direction was launched thanks to the CEA national programs, CHIMTRONIC and NANOSIMUL.
Last update : 12/08 2014 (2047)