|About this Abstract
||2020 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||L-6: Investigation of Fe-O and Fe-N and H-O Bond Formation Process by the Molecular Dynamics Simulations
||Jianxin Zhu, Guannan Guo, Jian-Ping Wang
|On-Site Speaker (Planned)
The nitrogen atoms behaviors in the preparation of the Fe-N permanent magnetic materials have been discussed by the means of molecular dynamics simulations with ReaxFF (surface functionalization) and EAM (metal atom interactions) force field The forming and breaking of the Fe-O bond structures during the oxidation and reduction to prepare the porous Fe precursor and the forming of Fe-N bond structure during the nitriding under pure ammonia are given in the report. The minimum lattice energy of BCC-iron in low temperature nitriding (<150°C) and FCC-iron in high temperature nitriding (>600°C) has been obtained through the EAM force field simulation. Bond energies for Fe-O, Fe-N and H-O bonds are studied through available ReaxFF potentials.
||Planned: Supplemental Proceedings volume