Structural defects in L10 FePt by modified analytic embedded-atom method
(1.北京市北京航空航天大学理学院
2.School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China
3.Department of Applied Physics, Hunan University, Changsha 410082, China)
2.School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China
3.Department of Applied Physics, Hunan University, Changsha 410082, China)
Abstract: The structural defects of L10 FePt are investigated by the molecular dynamics (MD) with a modified analytic embedded-atom method (MAEAM). The L10 ordered structure of FePt is relaxed from a trial fcc structure. The defect formation energies are calculated. The vacancy formation energies of Fe and Pt are 1.89 eV and 2.11 eV respectively. The antisite formation energy of Fe in Pt sublattice is 0.35 eV. The antisite formation energy of Pt in Fe sublattice is 0.09 eV. The tendency of the vacancy formation energy is in agreement with other calculation. The point defect structure types are Pt antisite in rich-Pt side and Fe antisite in rich-Fe side.
Key words: intermetallics; FePt; point defects; molecular dynamics; embedded-atom method