|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Monte Carlo Simulation for i-s Clustering in Iron Based on the First-principles Calculation
||Masanori Enoki, Yohei Osawa, Marcel H. F. Sluiter, Hiroshi Ohtani
|On-Site Speaker (Planned)
Recently, it has been recognized that a formation of nano-clusters of interstitial (i) and substitutional (s) atoms during tempering plays an important role in mechanical properties of steels. To control the formation of nano-clusters and/or micro secondary phases, it is important to comprehend the interaction between solute atoms in atomic scale. However, due to a difficulty in evaluating atomic interactions experimentally, the first-principles calculation is quite useful.
Thus, in the present work, the effective multi-body interactions in the Fe-M-X systems were evaluated by using the cluster expansion method. Then the interactions were introduced to the Monte Carlo simulation to visualize atomic behavior at finite temperatures. The result shows a formation of monolayer shaped nano-clusters for TiN in the bcc Fe-Ti-N system. This finding is consistent with the experimental report using the high-resolution transmission electron microscopy. Details of the formation process of nano-clusters based on atomic interaction will be discussed.
||Planned: Supplemental Proceedings volume