Program

P.77 -- Poster, NCTP-42

Date: Wednesday, 2 August 2017

Time: 08h30 - 10h00

Study of Crystal-Amorphous Phase Transition and Morphologies of Metal Nanoparticle Fe under annealing

Kien Pham Huu*, Kankham K, Phonesavath C

Thai Nguyen University of Education, 20 Luong Ngoc Quyen, Thainguyen, Vietnam *Corresponding author: phkien80@gmail.com

Crystal-amorphous phase transition and morphologies of metal nanoparticles Fe (NPs) were investigated by means of molecular dynamics (MD) simulation. Calculations show that the amorphous NP is transformed into bcc crystal one when it was annealed for long times at 900K. According to simulation, at the 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. The further study concerns different morphologies of Fe and FeB NPs. It was shown that different morphologies differ strongly not only in the core but also in the surface of NP. We found that the crystalline FeB NPs comprise a Fe crystal grain with defects and FeB amorphous phases. Comparing to the amorphous NP, the structural organization of phases in crystalline NPs is more complicated. Keywords: molecular dynamics, crystal, amorphous, morphologies, phase transition.

Presenter: Pham Huu Kien