Study of crystallization mechanisms of Fe nanoparticle

41st Vietnam National Conference on Theoretical Physics

Kien, P.H.^1 ; Trang, G.T.T.^2 ; Hung, P.K.^2

Department of Physics, Thainguyen University of Education, 20 Luong Ngoc Quyen, Thainguyen, Viet Nam^1

Department of Computational Physics, Hanoi University of Technology, 1 Dai Co Viet, Hanoi, Viet Nam^2

关键词: Atomic arrangement;    Boundary regions;    Crystal clusters;    Crystallization mechanisms;    Fe nanoparticles;    Molecular dynamics simulations;    Stable clusters;    Time evolutions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/865/1/012003/pdf
DOI  :  10.1088/1742-6596/865/1/012003

来源: IOP

【 摘 要 】

In this paper, the nanoparticle (NP) Fe was investigated by means of molecular dynamics simulation. The crystallization mechanism was studied through the time evolution of crystal cluster and potential energies of different atom types. The simulation shows that the NP was crystallized into bcc crystal structure when it was annealed at 900 K for long times. At early stage of the annealing, small nuclei form in different places of NP and dissolve for short times. After long times some nuclei form and gather nearby which create the stable clusters in the core of NP. After that the crystal clusters grow in the direction to cover the core and then to spread into the surface of NP. Analyzing the energies of different type atoms, we found that the crystal growth is originated from specific atomic arrangement in the boundary region of crystal clusters.