CAREER NETWORK World's one of the largest Research Career Network Benefits Academic & Industry jobs Project funding Visiting faculty positions Visiting scientist positions Invited talks and more... Register FREE Journal of Nanoscience Letters 2014, 4: 16 Research Article Structural stability and thermodynamic behavior of FePt nanoparticle with anti-phase boundary structure Hao Dong, Hailong Wang, Rongming Wang Department of Physics and State Key Laboratory of Software Development Environment, Beijing University of Aeronautics and Astronautics, Beijing 100191, P. R. China Abstract FePt nanoparticles are candidate materials for magnetic data storage media and catalytic application. The atomic structure plays a very important role in controlling catalytic efficiency, e.g. multishell intermetallic FePt nanoparticle having anti-phase boundary structure with Pt surface is a promising catalyst. Molecular dynamics simulation was introduced to investigate the superficial self-diffusion behavior of individual adatom on the surface of FePt nanoparticle. The result shows the formation energy of FePt nanoparticle having anti-phase boundary (APB) structure with size less than 10 nm is found to be slightly higher than its counterpart having L10 structure with identical size. It can be attributed to relatively higher surface energy and anti-phase boundary energy in the nanoparticle having APB structure. Molecular dynamics simulations indicate that Fe atom is superior to Pt atom to be adsorbed at the edge of the FePt nanoparticle having APB structure. The investigation provides a possible way to synthesize FePt nanoparticles with crown-jewel structures. Keywords FePt nanoparticle; Molecular dynamics simulation; Structural stability; Thermodynamic Behavior; Crown-jewel structure