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Bài viết trình bày việc nghiên cứu cấu trúc và quá trình tinh thể hạt nano sắt vô định hình (VĐH) bằng phương pháp mô phỏng động lực học phân tử (ĐLHPT). | Nghiên cứu cấu trúc và quá trình tinh thể hạt nano sắt vô định hình VNU Journal of Science: Natural Sciences and Technology, Vol. 35, No. 3 (2019) 64-70 Original Article The Structure and Crystallization Process of Amorphous Iron Nanoparticles Duong Thi Thanh, Pham Mai An, Giap Thi Thuy Trang, Nguyen Thi Minh Thuy, Pham Huu Kien Thai Nguyen University of Education, 28 Luong Ngoc Quyen, Thai Nguyen, Vietnam Received 02 May 2019 Revised 16 May 2019; Accepted 17 May 2019 Abstract: This paper studies the crystallization process and structure of amorphous iron nanoparticles by molecular dynamics method. The study shows that amorphous iron nanoparticles could not be crystallized at 300 K and 500 K. Iron nanoparticle, annealed at 900 K over a long time, was crystallized into a BCC crystal structure. The structure of crystallized iron nanoparticle at 900 K was analyzed through the pair radial distribution function and the number of crystal atoms upon various regions in nanoparticles. The simulation revealed that the first nuclei was formed most frequently in the area near the surface of the nanoparticle. Then the crystal cluster grew toward the centre of the nanoparticle. The completely crystallized nanoparticle had two components: the core with a BCC crystal structure and surface with an amorphous structure. As for the amorphous nanoparticle at 300 or 500 K, crystal-clusters were too small to grow large enough to crystallize the nanoparticle. Keywords: iron nanoparticle, crystallize, annealing, crystal atom, crystal cluster. __ Corresponding author. Email address: phamhuukien@dhsptn.edu.vn https://doi.org/10.25073/2588-1140/vnunst.4891 64 VNU Journal of Science: Natural Sciences and Technology, Vol. 35, No. 3 (2019) 64-70 Nghiên cứu cấu trúc và quá trình tinh thể hạt nano sắt vô định hình Dương Thị Thanh, Phạm Mai An, Giáp Thị Thùy Trang, Nguyễn Thị Minh Thủy, Phạm Hữu Kiên Trường
