Many-body potential for nitrogen in α-iron

摘要

N atom is one of the most frequent foreign interstitial atoms in α-iron along with C atoms. The Fe-C potential has been well-developed and can reproduce many significant interactions of C with point defects present in α-iron. However, there exists no satisfactory Fe-N potential to describe the interactions of N with point defects. Here, we develop a many-body potential for N in α-iron. The potential parameters are determined by fitting to ab initio data, which includes energetics, configurations, and relaxations of Fe atoms close to N atom. This potential successfully describes the interactions of Fe-N across a wide range of defect environments. The potential employs the embedded atom method form and hence is appropriate for large-scale molecular dynamics simulation.View full textDownload full textKeywordsFe-N system, interatomic potential, embedded atom method, point defects, molecular dynamic simulation, first-principles calculationRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/09500839.2012.714083